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Compound Detail

CHEMBL4205098

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O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205098
Phase Preclinical
Structure Type MOL
InChI Key ZFFWKXDUNGUFER-RTWAWAEBSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.62
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O3
MW 397.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.57 7.57 27.0 3
COR-L23
CHEMBL613854
 IC50 7.46 7.46 35.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 27.0 nM 7.57 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
A2780 IC50 = 27.0 nM 7.57 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
A2780 IC50 = 27.0 nM 7.57 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 37413882
COR-L23 IC50 = 35.0 nM 7.46 Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... 29275937
COR-L23 IC50 = 35.0 nM 7.46 Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C... 31749905
COR-L23 IC50 = 35.0 nM 7.46 Antiproliferative activity against human COR-L23 cells assessed as reduction in ... 37413882

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
29275937 10.1016/j.bmcl.2017.12.037 Nicotinamide phosphoribosyltransferase 1
31749905 10.1021/acsmedchemlett.9b00325 Nicotinamide phosphoribosyltransferase 1
31749905 10.1021/acsmedchemlett.9b00325 COR-L23 1
31749905 10.1021/acsmedchemlett.9b00325 A2780 1
37413882 10.1016/j.ejmech.2023.115607 Nicotinamide phosphoribosyltransferase 1
37413882 10.1016/j.ejmech.2023.115607 COR-L23 1
37413882 10.1016/j.ejmech.2023.115607 A2780 1

Data from ChEMBL 36 via Core Engine