Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL467399

BIIB021
🧪 Phase II
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase II
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467399
Name BIIB021
Phase Phase II
Structure Type MOL
InChI Key QULDDKSCVCJTPV-UHFFFAOYSA-N

Known Names

BIIB 021 BIIB-021 Biib021 Cf1983 Cnf-2024 Cnf2024
16
Targets
43
Activities
4
Assay Types
9
PK Parameters
20
Publications
6
Known Names
5
Indications
1
Mechanisms

Molecular Properties

318.8
MW (Da)
2.13
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula C14H15ClN6O
MW 318.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.09

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Heat shock protein HSP90 inhibitor INHIBITOR Heat shock protein HSP90 ✓ ✓

Indications

Breast Neoplasms Gastrointestinal Stromal Tumors Leukemia, Lymphocytic, Chronic, B-Cell Lymphoma Neoplasms

Activity Summary

IC50 27 meas. best 8.29
Ki 10 meas. best 8.77
EC50 3 meas. best 7.42
Kd 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 Ki 8.77 8.77 1.7 1
Heat shock protein HSP 90-beta
CHEMBL4303
 Ki 8.77 8.16 1.7 4
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 8.77 8.77 1.7 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 8.77 8.7467 1.7 3
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 8.29 7.0629 5.1 7
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 8.15 7.542 7.0 5
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 7.42 7.42 38.0 1
Heat shock protein 75 kDa, mitochondrial
CHEMBL1075132
 Ki 7.21 7.21 62.0 1
Heat shock protein 75 kDa, mitochondrial
CHEMBL1075132
 IC50 7.05 6.66 90.0 2
HepG2
CHEMBL395
 IC50 6.95 6.95 113.0 1
Endoplasmin
CHEMBL4748
 IC50 6.91 6.91 124.0 1
A549
CHEMBL392
 IC50 6.87 6.87 134.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 6.85 6.8 140.0 2
Endoplasmin
CHEMBL1075323
 Ki 6.75 6.75 176.0 1
B16-F10
CHEMBL612656
 IC50 6.75 6.75 176.0 1
A-375
CHEMBL613859
 IC50 6.6 6.6 253.0 1
Unchecked
CHEMBL612545
 EC50 6.56 6.535 276.0 2
MCF7
CHEMBL387
 IC50 6.51 6.23 310.0 2
MDA-MB-231
CHEMBL400
 IC50 6.47 5.79 339.0 2
4T1
CHEMBL612589
 IC50 6.26 6.26 550.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.6 5.6 2520.0 1
HT-1080
CHEMBL614580
 IC50 4.79 4.79 16200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4781.55 ng.hr.mL-1 Mus musculus
AUC 4800.0 ng.hr.mL-1 Mus musculus
Cmax 31000.0 nM Mus musculus
Cmax 31370.58 nM Mus musculus
Fu 0.114 - Homo sapiens
T1/2 0.8 hr Mus musculus
T1/2 0.8 hr Mus musculus
Tmax 0.1 hr Mus musculus
Tmax 0.083 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta Kd = 1.7 nM 8.77 Binding affinity to Hsp90 nucleotide binding domain 20608738
Heat shock protein HSP 90-beta Ki = 1.7 nM 8.77 Binding affinity to HSP90 by fluorescence polarization assay 20055425
Heat shock protein HSP 90-alpha Ki = 1.7 nM 8.77 Inhibition of HSP90alpha 20055425
Heat shock protein HSP 90-alpha Ki = 1.7 nM 8.77 Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence ... 22938030
Heat shock protein HSP90 Ki = 1.7 nM 8.77 Inhibition of recombinant His-tagged full length human HSP90 (9 to 236 residues)... 32324396
Heat shock protein HSP 90-alpha Ki = 2.0 nM 8.7 Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alph... 24332488
Heat shock protein HSP 90-beta Ki = 4.0 nM 8.4 Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expre... 24332488
Heat shock protein HSP 90-alpha IC50 = 5.1 nM 8.29 Inhibition of Hsp90alpha 22938030
Heat shock protein HSP 90-beta IC50 = 7.0 nM 8.15 Inhibition of HSP90-mediated client protein HER2 degradation 20055425
Heat shock protein HSP 90-beta Ki = 13.0 nM 7.89 Binding affinity to HSP90 under reducing conditions in presence of TECP 20055425
Heat shock protein HSP 90-beta IC50 = 17.0 nM 7.77 Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin... 23965125
Heat shock protein HSP 90-alpha IC50 = 19.0 nM 7.72 Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin... 23965125
Heat shock protein HSP 90-beta Ki = 26.0 nM 7.58 Binding affinity to HSP90 under non-reducing conditions in absence of TECP 20055425
Heat shock protein HSP 90-alpha IC50 = 29.0 nM 7.54 Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluoresce... 27914802
Heat shock protein HSP 90-beta IC50 = 30.0 nM 7.52 Inhibition of Hsp90 assessed as Her2 degradation by cell based assay 19017562
Heat shock protein HSP 90-alpha EC50 = 38.0 nM 7.42 Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2 22938030
Heat shock protein HSP 90-beta IC50 = 38.0 nM 7.42 Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells 20055425
Heat shock protein HSP 90-alpha IC50 = 52.0 nM 7.28 Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown or... 28816449
Heat shock protein 75 kDa, mitochondrial Ki = 62.0 nM 7.21 Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polariza... 24332488
Heat shock protein HSP 90-alpha IC50 = 65.7 nM 7.18 Inhibition of HSP90a (unknown origin) 32058238

Literature References

PubMed DOI Target Context # Activities
36574496 10.1021/acs.jmedchem.2c01648 B16-F10 15
28816449 10.1021/acs.jmedchem.7b00978 Heat shock protein HSP90 6
28816449 10.1021/acs.jmedchem.7b00978 Heat shock protein 75 kDa, mitochondrial 6
20055425 10.1021/jm9004708 Heat shock protein HSP 90-beta 5
20055425 10.1021/jm9004708 Mus musculus 5
22938030 10.1021/jm300810x Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27914802 10.1016/j.bmcl.2016.11.062 NON-PROTEIN TARGET 4
29110989 10.1016/j.bmcl.2017.10.036 Cell cycle histidine kinase CckA 3
29567459 10.1016/j.ejmech.2018.03.006 Heat shock protein HSP90 3
29567459 10.1016/j.ejmech.2018.03.006 Histone deacetylase 3
22938030 10.1021/jm300810x Heat shock protein HSP 90-alpha 3
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
27914802 10.1016/j.bmcl.2016.11.062 Heat shock protein HSP 90-alpha 2
29110989 10.1016/j.bmcl.2017.10.036 Virulence sensor histidine kinase PhoQ 2
22938030 10.1021/jm300810x Caco-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
20608738 10.1021/jm100342z Heat shock protein HSP 90-beta 2
20055425 10.1021/jm9004708 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine