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Compound Detail

CHEMBL261425

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O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261425
Phase Preclinical
Structure Type MOL
InChI Key QJKBRWSJWQVKLY-UKTHLTGXSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.7
MW (Da)
4.31
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClN2O
MW 294.74
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.23

Activity Summary

IC50 8 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.24 5.24 5800.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5800.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.17 5.17 6700.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.03 5.03 9400.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 4.88 4.88 13200.0 1
Aurora kinase B
CHEMBL2185
 IC50 4.81 4.81 15600.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 4.8 4.8 16000.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of Cdk1/cyclin B 18077363
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 5800.0 nM 5.24 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 6700.0 nM 5.17 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Cyclin-dependent kinase 2/cyclin E1 IC50 = 9400.0 nM 5.03 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
CDK2/Cyclin A2 IC50 = 13200.0 nM 4.88 Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... 30234987
Aurora kinase B IC50 = 15600.0 nM 4.81 Inhibition of GST-tagged AURORA B (unknown origin) expressed in baculovirus infe... 30234987
CDK7/Cyclin H/MNAT1 IC50 = 16000.0 nM 4.8 Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov... 30234987
Cyclin-dependent kinase 5 activator 1 IC50 = 25000.0 nM 4.6 Inhibition of Cdk5 18077363

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase NLK 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase 4 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2

Data from ChEMBL 36 via Core Engine