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Compound Detail

CHEMBL4212358

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C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212358
Phase Preclinical
Structure Type MOL
InChI Key AWXZUTOSDKWFDE-BAURHKQJSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.15
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.50
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 C29H32N4O3
MW 484.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 8.22 8.22 6.0 1
A2780
CHEMBL614004
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 6.0 nM 8.22 Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... 29275937
A2780 IC50 = 12.0 nM 7.92 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937

Literature References

PubMed DOI Target Context # Activities
29275937 10.1016/j.bmcl.2017.12.037 No relevant target 2
29275937 10.1016/j.bmcl.2017.12.037 A2780 1
29275937 10.1016/j.bmcl.2017.12.037 COR-L23 1
29275937 10.1016/j.bmcl.2017.12.037 ADMET 1

Data from ChEMBL 36 via Core Engine