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Compound Detail

CHEMBL5086641

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Cc1cc(N(C)c2ccc(-c3ccccc3)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086641
Phase Preclinical
Structure Type MOL
InChI Key BSHFONRMPMXVLU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
5.98
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2
MW 324.43
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.09 6.09 817.0 1
L02
CHEMBL4296457
 IC50 5.46 5.46 3447.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 817.0 nM 6.09 Antiproliferative activity against human MCF7/ADR cells assessed as reduction in... 34428056
L02 IC50 = 3447.0 nM 5.46 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