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Compound Detail

CHEMBL13078

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O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13078
Phase Preclinical
Structure Type MOL
InChI Key SZWYXJHTNGJPKU-UHFFFAOYSA-N
6
Targets
11
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.36
ALogP
4
HBA
0
HBD
34.5
PSA (Ų)
0.48
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 C25H24N2O2
MW 384.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 8.22
Ki 4 meas. best 7.09
EC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin-H2 D-isomerase
CHEMBL4334
 IC50 8.22 8.22 6.0 1
Mus musculus
CHEMBL375
 IC50 8.2 8.2 6.3 2
Cannabinoid receptor
CHEMBL2111385
 IC50 8.11 8.11 7.8 1
Cannabinoid receptor 1
CHEMBL3571
 IC50 8.11 7.725 7.8 2
Cannabinoid receptor 1
CHEMBL218
 Ki 7.09 7.09 82.0 1
Adenylate cyclase type 5
CHEMBL2880
 EC50 6.56 6.56 275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin-H2 D-isomerase IC50 = 6.0 nM 8.22 Concentration required to inhibit 50% activity of prostaglandin synthetase was d... 1900533
Mus musculus IC50 = 6.3 nM 8.2 Concentration required to inhibit electrically induced contractions in isolated ... 7636873
Mus musculus IC50 = 6.3 nM 8.2 In vitro inhibition of electrically induced contractions in isolated mouse vas d... -
Cannabinoid receptor 1 IC50 = 7.8 nM 8.11 Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Ca... 7636873
Cannabinoid receptor IC50 = 7.8 nM 8.11 Compound was evaluated for the inhibition of [3H]WIN-55212-2 binding in rat cere... -
Cannabinoid receptor 1 IC50 = 46.0 nM 7.34 Binding affinity against brain cannabinoid receptor 1 using [3H]CP-55940 as radi... 8642555
Cannabinoid receptor 1 Ki = 82.0 nM 7.09 Displacement of [3H]-CP55940 from human CB1 receptor 27482723
Adenylate cyclase type 5 EC50 = 275.0 nM 6.56 Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase ac... 8642555

Literature References

PubMed DOI Target Context # Activities
1900533 10.1021/jm00107a034 Mus musculus 2
9804691 10.1021/jm980305c Cannabinoid receptor 1 2
7636873 10.1021/jm00016a013 Cannabinoid receptor 1 1
7636873 10.1021/jm00016a013 Mus musculus 1
8642555 10.1021/jm950932r Adenylate cyclase type 5 1
8642555 10.1021/jm950932r Cannabinoid receptor 1 1
1900533 10.1021/jm00107a034 Prostaglandin-H2 D-isomerase 1
- 10.1016/0960-894X(95)00560-G Cannabinoid receptor 1
- 10.1016/0960-894X(95)00560-G Mus musculus 1
11448223 10.1021/jm010858e Cannabinoid receptor 1 1
27482723 10.1021/acs.jmedchem.6b00516 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine