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Compound Detail

CHEMBL256800

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CNc1ccc(C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cn1

Basic Information

ChEMBL ID CHEMBL256800
Phase Preclinical
Structure Type MOL
InChI Key TUJYKUDQFPOWHV-JFCQCOQKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.20
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.74
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 C21H30N4O2
MW 370.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
IC50 7.54 7.54 28.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 28.84 nM 7.54 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