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Compound Detail

CHEMBL2031706

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

Basic Information

ChEMBL ID CHEMBL2031706
Phase Preclinical
Structure Type MOL
InChI Key RFCJAGVEZJEOJK-PMACEKPBSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.25
ALogP
2
HBA
3
HBD
74.0
PSA (Ų)
0.69
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 C22H29N3O2
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.41

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.52 4.52 30100.0 1
A2780
CHEMBL614004
 IC50 4.12 4.075 75000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 30100.0 nM 4.52 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22617493
A2780 IC50 = 75000.0 nM 4.12 Cytotoxicity against human cisplatin resistant A2780 cells after 72 hrs by MTT a... 22617493
A2780 IC50 = 92600.0 nM 4.03 Cytotoxicity against human cisplatin sensitive 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