Compound Detail

CHEMBL513136

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Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513136
Phase	Preclinical
Structure Type	MOL
InChI Key	LOSJNRBXNQTUNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.6

MW (Da)

5.91

ALogP

HBA

HBD

23.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.52

EC50 2 meas. best 7.92

IC50 1 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	Ki	9.52	9.52	0.3	1
Nociceptin receptor CHEMBL2014	EC50	7.92	7.92	12.0	1
Mu-type opioid receptor CHEMBL233	Ki	7.19	6.84	65.0	2
Kappa-type opioid receptor CHEMBL237	Ki	7.12	7.0	76.1	2
Mu-type opioid receptor CHEMBL233	EC50	6.16	6.16	693.0	1
Histamine H2 receptor CHEMBL1941	Ki	5.57	5.57	2670.8	1
Delta-type opioid receptor CHEMBL236	Ki	5.54	5.54	2854.0	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.17	5.17	6769.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	Ki	=	0.3	nM	9.52	Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed...	19339177
Nociceptin receptor	EC50	=	12.0	nM	7.92	Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgam...	19339177
Mu-type opioid receptor	Ki	=	65.0	nM	7.19	Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO...	19339177
Kappa-type opioid receptor	Ki	=	76.12	nM	7.12	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
Kappa-type opioid receptor	Ki	=	131.0	nM	6.88	Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ...	19339177
Mu-type opioid receptor	Ki	=	321.0	nM	6.49	PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati...	-
Mu-type opioid receptor	EC50	=	693.0	nM	6.16	Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]...	19339177
Histamine H2 receptor	Ki	=	2670.85	nM	5.57	PDSP Secondary Binding target: HRH2 - Compounds are tested at 10 uM concentratio...	-
Delta-type opioid receptor	Ki	=	2854.0	nM	5.54	Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ...	19339177
G-protein coupled receptor 183	IC50	=	6769.0	nM	5.17	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	Fibroblast	346
-	10.6019/CHEMBL4689842	U2OS	346
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL5724696	TERT-RPE1	12
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
19339177	10.1016/j.bmcl.2009.03.031	Cavia porcellus	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
19339177	10.1016/j.bmcl.2009.03.031	Mu-type opioid receptor	2

Data from ChEMBL 36 via Core Engine