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Compound Detail

CHEMBL5088037

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Cc1cc(N(C)c2ccc3c(c2)OCO3)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088037
Phase Preclinical
Structure Type MOL
InChI Key GESCHTJNTGAZOV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
4.04
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O2
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.34 7.305 46.0 2
MCF-10A
CHEMBL614321
 IC50 6.9 6.9 127.0 1
L02
CHEMBL4296457
 IC50 5.6 5.6 2497.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 46.0 nM 7.34 Antiproliferative activity against human MCF7/ADR cells assessed as reduction in... 34428056
MCF7 IC50 = 54.0 nM 7.27 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34428056
MCF-10A IC50 = 127.0 nM 6.9 Antiproliferative activity against human MCF-10A cells assessed as reduction in ... 34428056
L02 IC50 = 2497.0 nM 5.6 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