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Compound Detail

CHEMBL5590227

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COc1ccc(-c2nc3c(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)ncnc3n2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590227
Phase Preclinical
Structure Type MOL
InChI Key NRMVFMPNEPXFPD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
6.25
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N6O
MW 523.47
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.13 5.13 7400.0 1
MCF7
CHEMBL387
 IC50 4.51 4.51 30600.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 33600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 7400.0 nM 5.13 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38688437
MCF7 IC50 = 30600.0 nM 4.51 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38688437
HCT-116 IC50 = 33600.0 nM 4.47 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