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Compound Detail

CHEMBL5412110

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CC(=O)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412110
Phase Preclinical
Structure Type MOL
InChI Key WQXNITKSJVMCLI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.51
ALogP
6
HBA
3
HBD
96.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O2
MW 387.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.65 7.65 22.5 1
SK-OV-3
CHEMBL614925
 IC50 7.5 7.5 31.6 1
MDA-MB-231
CHEMBL400
 IC50 7.19 7.19 64.9 1
HepG2
CHEMBL395
 IC50 6.9 6.9 126.9 1
B16-F10
CHEMBL612656
 IC50 6.78 6.78 167.1 1
A549
CHEMBL392
 IC50 6.29 6.29 508.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 22.5 nM 7.65 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
SK-OV-3 IC50 = 31.6 nM 7.5 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
MDA-MB-231 IC50 = 64.9 nM 7.19 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
HepG2 IC50 = 126.9 nM 6.9 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
B16-F10 IC50 = 167.1 nM 6.78 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
A549 IC50 = 508.6 nM 6.29 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138

Literature References

PubMed DOI Target Context # Activities
36621138 10.1016/j.ejmech.2022.115085 SK-OV-3 1
36621138 10.1016/j.ejmech.2022.115085 HepG2 1
36621138 10.1016/j.ejmech.2022.115085 MDA-MB-231 1
36621138 10.1016/j.ejmech.2022.115085 HeLa 1
36621138 10.1016/j.ejmech.2022.115085 B16-F10 1
36621138 10.1016/j.ejmech.2022.115085 A549 1

Data from ChEMBL 36 via Core Engine