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Compound Detail

CHEMBL5400261

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COc1ccc(C)c(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400261
Phase Preclinical
Structure Type MOL
InChI Key OQAHNMZOWZCLHJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.63
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O2
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.7 8.7 2.0 1
B16-F10
CHEMBL612656
 IC50 8.64 8.64 2.3 1
HeLa
CHEMBL399
 IC50 7.75 7.75 17.9 1
HepG2
CHEMBL395
 IC50 7.45 7.45 35.2 1
MDA-MB-231
CHEMBL400
 IC50 7.31 7.31 48.8 1
SK-OV-3
CHEMBL614925
 IC50 7.25 7.25 56.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2.0 nM 8.7 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
B16-F10 IC50 = 2.3 nM 8.64 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
HeLa IC50 = 17.9 nM 7.75 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
HepG2 IC50 = 35.2 nM 7.45 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
MDA-MB-231 IC50 = 48.8 nM 7.31 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
SK-OV-3 IC50 = 56.9 nM 7.25 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 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