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Compound Detail

CHEMBL5426650

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COc1cccc(Oc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426650
Phase Preclinical
Structure Type MOL
InChI Key PCAYEWWBLZMIIQ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.37
ALogP
6
HBA
2
HBD
85.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.64 7.64 22.8 1
A549
CHEMBL392
 IC50 7.17 7.17 68.3 1
SK-OV-3
CHEMBL614925
 IC50 7.16 7.16 68.6 1
B16-F10
CHEMBL612656
 IC50 7.08 7.08 83.9 1
MDA-MB-231
CHEMBL400
 IC50 6.81 6.81 154.8 1
HeLa
CHEMBL399
 IC50 6.32 6.32 475.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 22.8 nM 7.64 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
A549 IC50 = 68.3 nM 7.17 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
SK-OV-3 IC50 = 68.6 nM 7.16 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
B16-F10 IC50 = 83.9 nM 7.08 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
MDA-MB-231 IC50 = 154.8 nM 6.81 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
HeLa IC50 = 475.3 nM 6.32 Antiproliferative activity against human HeLa 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