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Compound Detail

CHEMBL5081223

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CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081223
Phase Preclinical
Structure Type MOL
InChI Key BCZYUWRBUQENBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

533.1
MW (Da)
7.83
ALogP
6
HBA
0
HBD
52.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37ClN4O2
MW 533.12
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUM149PT
CHEMBL4296497
 IC50 5.2 5.2 6295.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUM149PT IC50 = 6295.0 nM 5.2 Cytotoxicity against human triple negative SUM149PT cells assessed as cell viabi... 34763082

Literature References

PubMed DOI Target Context # Activities
34763082 10.1016/j.bmcl.2021.128444 SUM149PT 1

Data from ChEMBL 36 via Core Engine