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Compound Detail

CHEMBL470722

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C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470722
Phase Preclinical
Structure Type MOL
InChI Key QLTGOVCHIBKWSM-DHRITJCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
4.18
ALogP
8
HBA
3
HBD
104.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrN6O2S
MW 515.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.18

Activity Summary

IC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.65 5.65 2250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 2250.0 nM 5.65 Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion... 18653260

Literature References

PubMed DOI Target Context # Activities
18653260 10.1016/j.ejmech.2008.06.005 11-beta-hydroxysteroid dehydrogenase 1 3
18653260 10.1016/j.ejmech.2008.06.005 11-beta-hydroxysteroid dehydrogenase type 2 2

Data from ChEMBL 36 via Core Engine