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Compound Detail

CHEMBL3322521

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O=C1C(Cl)=C(Nc2ccc(Nc3ccccc3)cc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322521
Phase Preclinical
Structure Type MOL
InChI Key BUDJJOFTUPGGEJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

374.8
MW (Da)
5.37
ALogP
4
HBA
2
HBD
58.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN2O2
MW 374.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.41

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 5.005 9178.0 2
MRC5
CHEMBL614181
 IC50 4.68 4.68 20780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9178.0 nM 5.04 Cytotoxicity against human MOLT3 cells after 48 hrs by MTT assay 25019480
NON-PROTEIN TARGET IC50 = 10672.0 nM 4.97 Cytotoxicity against human HuCCa1 cells after 48 hrs by MTT assay 25019480
MRC5 IC50 = 20780.0 nM 4.68 Cytotoxicity against human MRC5 cells after 48 hrs by MTT assay 25019480

Literature References

PubMed DOI Target Context # Activities
25019480 10.1016/j.ejmech.2014.07.024 HepG2 2
25019480 10.1016/j.ejmech.2014.07.024 NON-PROTEIN TARGET 2
25019480 10.1016/j.ejmech.2014.07.024 A549 2
25019480 10.1016/j.ejmech.2014.07.024 MRC5 1
25019480 10.1016/j.ejmech.2014.07.024 Unchecked 1
25019480 10.1016/j.ejmech.2014.07.024 MOLT-3 1
33180495 10.1021/acs.jmedchem.0c00942 HepG2 1
33180495 10.1021/acs.jmedchem.0c00942 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine