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Compound Detail

CHEMBL5084393

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COc1ccc2nc(C)cc(NCc3cccc(C#N)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084393
Phase Preclinical
Structure Type MOL
InChI Key DKUSKVMKGHJTLT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.04
ALogP
4
HBA
1
HBD
57.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O
MW 303.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.62

Activity Summary

EC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 EC50 4.87 4.815 13400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A EC50 = 13400.0 nM 4.87 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770
MCF-10A EC50 = 17400.0 nM 4.76 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 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