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Compound Detail

CHEMBL3559994

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CN1CCN(Cc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3559994
Phase Preclinical
Structure Type MOL
InChI Key OXGOSEWFENQZFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
3.03
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClFN3O2S
MW 397.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.27

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 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 = 50000.0 nM 4.3 PubChem BioAssay. Dry powder Dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine