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Compound Detail

CHEMBL1093735

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Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093735
Phase Preclinical
Structure Type MOL
InChI Key LRFGNVCBHZJPNK-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
6.05
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31Cl2N3O
MW 460.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

Ki 4 meas. best 9.82
IC50 2 meas. best 8.57
EC50 1 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 9.82 9.82 0.1 2
Cannabinoid receptor 1
CHEMBL218
 EC50 9.06 9.06 0.9 1
Cannabinoid receptor 1
CHEMBL218
 IC50 8.57 8.57 2.7 2
Cannabinoid receptor 2
CHEMBL253
 Ki 6.48 6.48 329.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 883.0 ng.hr.mL-1 Rattus norvegicus
Cmax 389.84 nM Rattus norvegicus
F 8.0 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
Tmax 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.15 nM 9.82 Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor exp... 20047779
Cannabinoid receptor 1 Ki = 0.15 nM 9.82 Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cells pre... 21937154
Cannabinoid receptor 1 EC50 = 0.87 nM 9.06 Inverse agonist activity at human cannabinoid CB1 receptor expressed in CHO cell... 20047779
Cannabinoid receptor 1 IC50 = 2.7 nM 8.57 Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coe... 20047779
Cannabinoid receptor 1 IC50 = 2.7 nM 8.57 Antagonist activity at human CB1 receptor expressed in CHO cells coexpressing Ga... 21937154
Cannabinoid receptor 2 Ki = 329.0 nM 6.48 Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor exp... 20047779
Cannabinoid receptor 2 Ki = 329.0 nM 6.48 Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells pre... 21937154

Literature References

PubMed DOI Target Context # Activities
20047779 10.1016/j.ejmech.2009.12.018 Rattus norvegicus 5
21937154 10.1016/j.ejmech.2011.08.030 Rattus norvegicus 5
20047779 10.1016/j.ejmech.2009.12.018 Cannabinoid receptor 1 4
20047779 10.1016/j.ejmech.2009.12.018 ADMET 4
21937154 10.1016/j.ejmech.2011.08.030 Cannabinoid receptor 1 2
20047779 10.1016/j.ejmech.2009.12.018 Cannabinoid receptor 2 1
20047779 10.1016/j.ejmech.2009.12.018 Unchecked 1
21937154 10.1016/j.ejmech.2011.08.030 Cannabinoid receptor 2 1
21937154 10.1016/j.ejmech.2011.08.030 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine