Compound Detail

CHEMBL2181226

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Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181226
Phase	Preclinical
Structure Type	MOL
InChI Key	JQULIQJSYPZQMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

5.12

ALogP

HBA

HBD

45.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 5.99

EC50 2 meas. best 9.14

IC50 1 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	9.14	9.14	0.7	1
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	8.21	8.21	6.2	1
Histamine H1 receptor CHEMBL231	Ki	5.99	5.99	1014.8	1
Kappa-type opioid receptor CHEMBL237	Ki	5.95	5.95	1133.3	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.9	5.9	1250.0	1
Translocator protein CHEMBL5742	Ki	5.89	5.89	1301.7	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.41	5.41	3861.9	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.17	5.17	6767.8	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.11	5.11	7741.1	1

Parameter	Value	Units	Species
AUC	3376.0	ng.hr.mL-1	Mus musculus
AUC	3132.0	ng.hr.mL-1	Mus musculus
AUC	1292.0	ng.hr.mL-1	Mus musculus
AUC	155.0	ng.hr.mL-1	Rattus norvegicus
AUC	147.0	ng.hr.mL-1	Rattus norvegicus
Cmax	523.0	ng/g	Mus musculus
Cmax	3600.0	nM	Mus musculus
Cmax	3700.0	nM	Mus musculus
Cmax	140.18	nM	Rattus norvegicus
MRT	2.4	hr	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
Tmax	0.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	0.72	nM	9.14	Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs b...	23148522
G-protein coupled bile acid receptor 1	EC50	=	6.2	nM	8.21	Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs b...	23148522
Histamine H1 receptor	Ki	=	1014.84	nM	5.99	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
Kappa-type opioid receptor	Ki	=	1133.31	nM	5.95	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M5	Ki	=	1249.97	nM	5.9	PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati...	-
Translocator protein	Ki	=	1301.66	nM	5.89	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
Sigma intracellular receptor 2	Ki	=	3861.89	nM	5.41	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
G-protein coupled receptor 183	IC50	=	6767.79	nM	5.17	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
Sodium-dependent noradrenaline transporter	Ki	=	7741.05	nM	5.11	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	Fibroblast	346
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL4689842	HEK-293T	345
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL5724696	TERT-RPE1	12
23148522	10.1021/jm301071h	ADMET	11
23148522	10.1021/jm301071h	Mus musculus	9
23148522	10.1021/jm301071h	Plasma	7
23148522	10.1021/jm301071h	Rattus norvegicus	6
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5

Data from ChEMBL 36 via Core Engine