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Compound Detail

CHEMBL4793219

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Cc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793219
Phase Preclinical
Structure Type MOL
InChI Key NPFLRFSDQHPBTB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
4.76
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N3O2
MW 390.27
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.9 5.9 1270.0 1
MCF-10A
CHEMBL614321
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1270.0 nM 5.9 Toxicity in rat FAO cells assessed as reduction in cellular respiration incubate... 33352050
MCF-10A IC50 = 50000.0 nM 4.3 Toxicity in human MCF-10A cells 33352050

Literature References

PubMed DOI Target Context # Activities
33352050 10.1021/acs.jmedchem.0c01793 Unchecked 4
33352050 10.1021/acs.jmedchem.0c01793 ADMET 1
33352050 10.1021/acs.jmedchem.0c01793 MCF-10A 1

Data from ChEMBL 36 via Core Engine