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Compound Detail

CHEMBL4100634

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CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100634
Phase Preclinical
Structure Type MOL
InChI Key FYHIVHSWDVHSCA-FCHUYYIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.6
MW (Da)
6.52
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38O2
MW 370.58
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.55

Activity Summary

EC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 1.2 nM 8.92 Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... 28182408

Literature References

PubMed DOI Target Context # Activities
28182408 10.1021/acs.jmedchem.6b01578 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine