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Compound Detail

CHEMBL4210883

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CCC(=O)NC(C)(C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210883
Phase Preclinical
Structure Type MOL
InChI Key SHWIQILHHRBUFQ-MSOLQXFVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.59
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.84
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 C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.08 6.08 832.0 1
COR-L23
CHEMBL613854
 IC50 5.64 5.64 2310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 832.0 nM 6.08 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
COR-L23 IC50 = 2310.0 nM 5.64 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