Compound Detail

CHEMBL2048820

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Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048820
Phase	Preclinical
Structure Type	MOL
InChI Key	MTDYDDJVCIHZKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

496.0

MW (Da)

3.61

ALogP

HBA

HBD

71.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H26ClN7OS
MW	496.04
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-2.03

Activity Summary

Ki 12 meas. best 8.26

IC50 1 meas. best 8.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Growth hormone secretagogue receptor type 1 CHEMBL4616	IC50	8.34	8.34	4.6	1
Growth hormone secretagogue receptor type 1 CHEMBL4616	Ki	8.26	8.205	5.5	2
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.74	6.74	181.1	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.62	6.595	242.8	2
D(3) dopamine receptor CHEMBL234	Ki	6.32	6.32	480.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.28	6.28	520.4	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.18	6.18	662.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.07	6.07	846.4	1
D(4) dopamine receptor CHEMBL219	Ki	5.87	5.87	1362.5	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.82	5.82	1527.2	1
Histamine H2 receptor CHEMBL1941	Ki	5.48	5.48	3304.5	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	34.0	mL.min-1.g-1	Homo sapiens
CL	159.0	mL.min-1.g-1	Rattus norvegicus
F	43.0	%	Rattus norvegicus
Fu	324.0	nM	Rattus norvegicus
Fu	560.0	nM	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Growth hormone secretagogue receptor type 1	IC50	=	4.6	nM	8.34	Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after...	22677316
Growth hormone secretagogue receptor type 1	Ki	=	5.495	nM	8.26	Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline indu...	23953189
Growth hormone secretagogue receptor type 1	Ki	=	7.0	nM	8.15	Antagonist activity at human GHS-R1a expressed in HEK293 cells assessed as inhib...	22677316
Muscarinic acetylcholine receptor M4	Ki	=	181.09	nM	6.74	PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M2	Ki	=	242.85	nM	6.62	PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M2	Ki	=	269.15	nM	6.57	Binding affinity to muscarinic acetylcholine receptor M2 (unknown origin)	23953189
D(3) dopamine receptor	Ki	=	480.01	nM	6.32	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Sigma non-opioid intracellular receptor 1	Ki	=	520.42	nM	6.28	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Muscarinic acetylcholine receptor M5	Ki	=	662.06	nM	6.18	PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M1	Ki	=	846.35	nM	6.07	PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentrati...	-
D(4) dopamine receptor	Ki	=	1362.55	nM	5.87	PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio...	-
Muscarinic acetylcholine receptor M3	Ki	=	1527.21	nM	5.82	PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentrati...	-
Histamine H2 receptor	Ki	=	3304.46	nM	5.48	PDSP Secondary Binding target: HRH2 - Compounds are tested at 10 uM concentratio...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL5724696	TERT-RPE1	12
-	10.6019/CHEMBL4689842	HEK-293T	10
-	10.6019/CHEMBL4689842	U2OS	9
-	10.6019/CHEMBL4689842	Fibroblast	9
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
22677316	10.1016/j.bmcl.2012.05.024	Growth hormone secretagogue receptor type 1	3
23953189	10.1016/j.bmcl.2013.07.044	Growth hormone secretagogue receptor type 1	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2

Data from ChEMBL 36 via Core Engine