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Compound Detail

CHEMBL5092856

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COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092856
Phase Preclinical
Structure Type MOL
InChI Key LLNWKPKUHVCBQB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.33
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.72
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 C19H20N2O2
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

IC50 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.54 7.275 29.0 2
MCF-10A
CHEMBL614321
 IC50 6.33 6.33 473.0 1
L02
CHEMBL4296457
 IC50 5.66 5.66 2173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 29.0 nM 7.54 Antiproliferative activity against human MCF7/ADR cells assessed as reduction in... 34428056
MCF7 IC50 = 97.0 nM 7.01 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34428056
MCF-10A IC50 = 473.0 nM 6.33 Antiproliferative activity against human MCF-10A cells assessed as reduction in ... 34428056
L02 IC50 = 2173.0 nM 5.66 Antiproliferative activity against human L-O2 cells assessed as reduction in cel... 34428056

Literature References

PubMed DOI Target Context # Activities
34428056 10.1021/acs.jmedchem.1c01099 MCF7 2
34428056 10.1021/acs.jmedchem.1c01099 MCF-10A 1
34428056 10.1021/acs.jmedchem.1c01099 L02 1

Data from ChEMBL 36 via Core Engine