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Compound Detail

CHEMBL469911

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CCOc1cc(CNC2C(C)=NN=C2S)cc(Br)c1OCC(=O)NC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469911
Phase Preclinical
Structure Type MOL
InChI Key KHZFMIQNICPBLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
3.85
ALogP
6
HBA
3
HBD
84.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29BrN4O3S
MW 497.46
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 6200.0 nM 5.21 Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate asse... 18533708

Literature References

PubMed DOI Target Context # Activities
18533708 10.1021/jm800054h 11-beta-hydroxysteroid dehydrogenase 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 2 1
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 3 1
18533708 10.1021/jm800054h Aldo-keto reductase family 1 member C3 1

Data from ChEMBL 36 via Core Engine