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Compound Detail

CHEMBL200513

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CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200513
Phase Preclinical
Structure Type MOL
InChI Key HISKJZZJMYSEGO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
5.57
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35N3
MW 329.53
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 8.52 8.52 3.0 2
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.4 8.35 4.0 2
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
 IC50 6.75 6.745 180.0 2
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3490
 IC50 5.68 5.68 2100.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.022 uM.hr.Kg/mg Mus musculus
CL 14.1 mL.min-1.kg-1 Mus musculus
CL 141.0 mL.min-1.kg-1 Mus musculus
F 6.0 % Mus musculus
F 6.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 3.0 nM 8.52 Inhibitory activity against mouse 11beta-HSD1 16185866
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 3.0 nM 8.52 Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 4.0 nM 8.4 Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 5.0 nM 8.3 Inhibitory activity against human 11beta-HSD1 16185866
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 180.0 nM 6.75 Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 183.0 nM 6.74 Inhibitory activity against human 11beta-HSD2 16185866
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 2100.0 nM 5.68 Inhibitory activity against mouse 11beta-HSD2 16185866
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 2100.0 nM 5.68 Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion... 21421311

Literature References

PubMed DOI Target Context # Activities
21421311 10.1016/j.bmcl.2011.01.018 Mus musculus 5
16185866 10.1016/j.bmcl.2005.08.052 11-beta-hydroxysteroid dehydrogenase 1 4
16185866 10.1016/j.bmcl.2005.08.052 11-beta-hydroxysteroid dehydrogenase type 2 2
16185866 10.1016/j.bmcl.2005.08.052 Mus musculus 2
21421311 10.1016/j.bmcl.2011.01.018 11-beta-hydroxysteroid dehydrogenase 1 2
21421311 10.1016/j.bmcl.2011.01.018 11-beta-hydroxysteroid dehydrogenase type 2 2

Data from ChEMBL 36 via Core Engine