Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5830459

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1cnn[nH]1)N1CC2CCC(C1)N2S(=O)(=O)c1cc(F)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5830459
Phase Preclinical
Structure Type MOL
InChI Key BMAIQTXYDCNPSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.8
MW (Da)
1.27
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClFN5O3S
MW 399.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 0.5 nM 9.3 AKR1C3-Inhibitory Activity Assay: The enzyme used was recombinant human AKR1C3 (... -

Data from ChEMBL 36 via Core Engine