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Compound Detail

CHEMBL5591158

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Clc1ccc(-c2nc3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3n2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591158
Phase Preclinical
Structure Type MOL
InChI Key DUJDXGOSOYLWLX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
6.24
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N6
MW 493.44
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.45 4.45 35800.0 1
Huh-7
CHEMBL614039
 IC50 4.41 4.41 39000.0 1
HCT-116
CHEMBL394
 IC50 4.19 4.19 64900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 35800.0 nM 4.45 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38688437
Huh-7 IC50 = 39000.0 nM 4.41 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38688437
HCT-116 IC50 = 64900.0 nM 4.19 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38688437

Literature References

PubMed DOI Target Context # Activities
38688437 10.1016/j.bmcl.2024.129775 Huh-7 1
38688437 10.1016/j.bmcl.2024.129775 HCT-116 1
38688437 10.1016/j.bmcl.2024.129775 MCF7 1

Data from ChEMBL 36 via Core Engine