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Compound Detail

CHEMBL5089884

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COc1cccc(CNc2cc(C)nc3ccc(OCCCN4CCCC4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089884
Phase Preclinical
Structure Type MOL
InChI Key CQQPIOBLXHHJQV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.03
ALogP
5
HBA
1
HBD
46.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2
MW 405.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

EC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 5.44 5.44 3600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 3600.0 nM 5.44 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
MCF-10A EC50 = 3600.0 nM 5.44 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770

Literature References

PubMed DOI Target Context # Activities
34878770 10.1021/acs.jmedchem.1c01609 MCF-10A 2
34878770 10.1021/acs.jmedchem.1c01609 Unchecked 1

Data from ChEMBL 36 via Core Engine