BIIB021

Protein target name:

HSP90

Mechanism of action:

Inhibitor

Recommended Concentration for use in cells:

400-1000 nM

Probe Availability

Probe Information

Target and Probe Information

Target Details

Target class:

EL52; HSPN; LAP2; HSP86; HSPC1; HSPCA; Hsp89; Hsp90; LAP-2; HSP89A; HSP90A; HSP90N; Hsp103; HSPCAL1; HSPCAL4; HEL-S-65p; HSP84; HSPC2; HSPCB; D6S182; HSP90B

Probe Details

Chemical Probes Portal ID:

CPP2138

Probe alias:

CNF2024, 94M, cpd 20

SMILES string:

ClC1=C2C(N(C=N2)CC3=C(C(OC)=C(C=N3)C)C)=NC(N)=N1

InChi Key:

QULDDKSCVCJTPV-UHFFFAOYSA-N

Orthogonal probe:

OnalespibLuminespib

Physico-chemical properties

NMR:

1H NMR (DMSO-d6) 8.08 (s, 1H), 8.02 (s, 1H), 6.84 (s, 2H), 5.36 (s, 2H), 3.74 (s, 3H), 2.30 (s, 3H), 2.16 (s, 3H); 13C NMR (DMSO-d6) 163.81, 160.23, 155.01, 153.26, 149.65, 149.19, 144.65, 125.61, 123.71, 123.64, 60.30, 45.69, 13.29, and 10.65.

Validation in Cells and Model Organisms

In vitro validation

On target activity

Potency:

1.7 ± 0.4 nM

Potency assay:

fluorescence polarization competition assay

PDB ID for probe-target interaction (3D structure):

3O6O

Structure-activity relationship:

yes

Off target activity

Probe Selectivity in Vitro:

Tested for selectivity against protein kinases and ATPases, with no significant inhibition detected at 10 uM

In cell validation

On target activity in cells

Potency in cells:

EC50, IC50

38 ± 10 nM (EC50), 60-310 nM (IC50)

Potency assay (cells):

HER-2 Degradation Assay, Cell Proliferation Assay, Western Blot

In vivo validation

Organism:

Mouse

Dose:

31, 62.5, 125 mg/Kg75, 150 mg/Kg100 mg/Kg

Route of delivery:

Oral

Plasma half life:

0.5 (@ 75 mg/Kg), 1 (@ 150 mg/Kg) h0.8h (@ 100 mg/Kg)

Cmax:

10.2 (@ 75 mg/Kg), 19.5 (@ 150 mg/Kg) ug/ml10 ug/ml (@ 100 mg/Kg)

Tmax:

0.1 h (@ 100 mg/Kg)

Primary Reference

Reference (doi):

10.1158/1535-7163.MCT-08-0758 10.1158/1078-0432.CCR-09-0213 10.1021/jm050752+

Reference (PMID):

19372565 19671844 17488003

BIIB021

Probe Availability

Probe Information

Target Details

EL52; HSPN; LAP2; HSP86; HSPC1; HSPCA; Hsp89; Hsp90; LAP-2; HSP89A; HSP90A; HSP90N; Hsp103; HSPCAL1; HSPCAL4; HEL-S-65p; HSP84; HSPC2; HSPCB; D6S182; HSP90B

Probe Details

Physico-chemical properties

In vitro validation

In cell validation

In vivo validation

Primary Reference

Supporting Organizations

Interested in supporting the portal?

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BIIB021

Probe Availability

Probe Information

Target Details

EL52; HSPN; LAP2; HSP86; HSPC1; HSPCA; Hsp89; Hsp90; LAP-2; HSP89A; HSP90A; HSP90N; Hsp103; HSPCAL1; HSPCAL4; HEL-S-65p; HSP84; HSPC2; HSPCB; D6S182; HSP90B

Probe Details

Physico-chemical properties

In vitro validation

In cell validation

In vivo validation

Primary Reference

Supporting Organizations

Interested in supporting the portal?