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Compound Detail

CHEMBL5594145

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Clc1ccc(N2CCN(c3ncnc4c3nc(-c3ccc(Br)cc3)n4C3CCCC3)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594145
Phase Preclinical
Structure Type MOL
InChI Key GFEWQGINLIGJGF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

572.3
MW (Da)
7.00
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25BrCl2N6
MW 572.34
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.22 4.22 60700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 60700.0 nM 4.22 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 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