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Compound Detail

CHEMBL5780480

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O=C(c1cnn[nH]1)N1CC2CCC(C1)N2S(=O)(=O)c1cccc2c1OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5780480
Phase Preclinical
Structure Type MOL
InChI Key SHTYMWAFUTZAFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
0.42
ALogP
6
HBA
1
HBD
108.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O4S
MW 389.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 9.22 9.22 0.6 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 = 0.6 nM 9.22 AKR1C3-Inhibitory Activity Assay: The enzyme used was recombinant human AKR1C3 (... -

Data from ChEMBL 36 via Core Engine