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Compound Detail

CHEMBL5439492

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COc1cc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439492
Phase Preclinical
Structure Type MOL
InChI Key NZFNCGXJDWZFEN-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
4.97
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O2
MW 409.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.45 6.45 355.5 1
HepG2
CHEMBL395
 IC50 6.43 6.43 374.5 1
HeLa
CHEMBL399
 IC50 6.4 6.4 396.7 1
B16-F10
CHEMBL612656
 IC50 6.33 6.33 472.5 1
A549
CHEMBL392
 IC50 6.26 6.26 547.2 1
SK-OV-3
CHEMBL614925
 IC50 6.09 6.09 810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 355.5 nM 6.45 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
HepG2 IC50 = 374.5 nM 6.43 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
HeLa IC50 = 396.7 nM 6.4 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
B16-F10 IC50 = 472.5 nM 6.33 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
A549 IC50 = 547.2 nM 6.26 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
SK-OV-3 IC50 = 810.7 nM 6.09 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