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Compound Detail

CHEMBL400012

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CN1C(=O)c2c(n3cccc3c3[nH]c4ccccc4c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400012
Phase Preclinical
Structure Type MOL
InChI Key QWYMLVMTYGHMIR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.80
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11N3O2
MW 289.29
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.92 5.92 1200.0 1
L1210
CHEMBL386
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human DU145 cells after 4 hrs by microculture... 17582773
L1210 IC50 = 33000.0 nM 4.48 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17582773

Literature References

PubMed DOI Target Context # Activities
17582773 10.1016/j.bmc.2007.05.073 Serine/threonine-protein kinase Chk1 2
17582773 10.1016/j.bmc.2007.05.073 DNA topoisomerase 1 2
17582773 10.1016/j.bmc.2007.05.073 L1210 1
17582773 10.1016/j.bmc.2007.05.073 DU-145 1
17582773 10.1016/j.bmc.2007.05.073 A549 1
17582773 10.1016/j.bmc.2007.05.073 HT-29 1
17582773 10.1016/j.bmc.2007.05.073 Unchecked 1

Data from ChEMBL 36 via Core Engine