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Compound Detail

CHEMBL5076990

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O=C(CCl)N(c1cccc2nsnc12)C1(C(=O)NCc2ccccc2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076990
Phase Preclinical
Structure Type MOL
InChI Key NQQKPNQOKUBNEP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
3.13
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4O3S
MW 444.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 EC50 = 100.0 nM 7.0 Antiproliferative activity against human Huh-7 cells after 24 hrs by Cell Titer ... -

Data from ChEMBL 36 via Core Engine