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Compound Detail

CHEMBL4209447

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C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)NCc2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209447
Phase Preclinical
Structure Type MOL
InChI Key AIZJJNIMVQOUIQ-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.73
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O3
MW 473.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.91

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 8.1 8.1 8.0 1
A2780
CHEMBL614004
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 8.0 nM 8.1 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
COR-L23 IC50 = 8.0 nM 8.1 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