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Compound Detail

CHEMBL2031714

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CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031714
Phase Preclinical
Structure Type MOL
InChI Key BYQFTVXOGIBRKJ-PMACEKPBSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.17
ALogP
3
HBA
4
HBD
102.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O2
MW 391.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.13

Activity Summary

IC50 3 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.49 4.49 32200.0 1
A2780
CHEMBL614004
 IC50 4.04 4.04 91700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 32200.0 nM 4.49 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22617493
A2780 IC50 = 91800.0 nM 4.04 Cytotoxicity against human cisplatin sensitive A2780 cells after 72 hrs by MTT a... 22617493
A2780 IC50 = 91700.0 nM 4.04 Cytotoxicity against human cisplatin resistant A2780 cells after 72 hrs by MTT a... 22617493

Literature References

PubMed DOI Target Context # Activities
22617493 10.1016/j.bmcl.2012.04.119 A2780 2
22617493 10.1016/j.bmcl.2012.04.119 K562 1

Data from ChEMBL 36 via Core Engine