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Compound Detail

CHEMBL404399

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CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404399
Phase Preclinical
Structure Type MOL
InChI Key JLKPFXWRCFEIJQ-ZCHFLCOESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
1.91
ALogP
5
HBA
2
HBD
118.1
PSA (Ų)
0.81
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 C21H26N4O3
MW 382.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.55 7.55 28.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 28.18 nM 7.55 Inhibition of 11beta-HSD1 18314331

Literature References

PubMed DOI Target Context # Activities
18314331 10.1016/j.bmcl.2008.02.042 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine