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Compound Detail

CHEMBL4216041

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CCC(=O)N[C@@H](C)c1ccc(NC(=O)NCc2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216041
Phase Preclinical
Structure Type MOL
InChI Key NXSWQUVRXSJTEE-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.99
ALogP
3
HBA
3
HBD
83.1
PSA (Ų)
0.76
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 C18H22N4O2
MW 326.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.05

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.47 6.47 340.0 1
COR-L23
CHEMBL613854
 IC50 5.88 5.88 1330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 340.0 nM 6.47 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
COR-L23 IC50 = 1330.0 nM 5.88 Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... 29275937

Literature References

PubMed DOI Target Context # Activities
29275937 10.1016/j.bmcl.2017.12.037 A2780 1
29275937 10.1016/j.bmcl.2017.12.037 COR-L23 1

Data from ChEMBL 36 via Core Engine