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Compound Detail

CHEMBL209256

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Oc1nc2ccc(Cl)c(Cl)c2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209256
Phase Preclinical
Structure Type MOL
InChI Key HGIMWJDEACPWKP-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
5.30
ALogP
5
HBA
3
HBD
77.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21Cl2N5O
MW 454.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.66 7.66 21.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 21.7 nM 7.66 Inhibition of CHK1 16603354

Literature References

PubMed DOI Target Context # Activities
16603354 10.1016/j.bmcl.2006.03.059 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine