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Compound Detail

CHEMBL5595626

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COc1ccc(-c2nc3c(N4CCN(c5ccc(C)cc5)CC4)ncnc3n2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595626
Phase Preclinical
Structure Type MOL
InChI Key KPUXBNHNIUXYQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.25
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N6O
MW 468.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.23 4.23 58400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 58400.0 nM 4.23 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