Compound Detail

CHEMBL5184911

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CC(NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1cccc(F)c1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184911
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPOWERYUAHMBNR-UHFFFAOYSA-N
Parent Compound	CHEMBL5221974
Active Moiety	CHEMBL5221974

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

365.4

MW (Da)

1.57

ALogP

HBA

HBD

131.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H22Cl2FN7OS
MW	438.36
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.81

Activity Summary

Kd 7 meas. best 10.83

EC50 5 meas. best 9.04

Ki 3 meas. best 8.09

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Kd	10.83	10.83	0.0	2
D(3) dopamine receptor CHEMBL234	Kd	10.59	10.59	0.0	1
Histamine H2 receptor CHEMBL2882	EC50	9.04	8.6	0.9	2
Histamine H3 receptor CHEMBL264	Kd	8.52	8.52	3.0	1
Histamine H1 receptor CHEMBL231	Kd	8.35	8.35	4.5	1
Histamine H2 receptor CHEMBL1941	EC50	8.09	7.605	8.1	2
Histamine H2 receptor CHEMBL1941	Ki	8.09	8.09	8.1	1
Histamine H2 receptor CHEMBL1941	Kd	7.91	7.91	12.2	1
Histamine H4 receptor CHEMBL3759	Kd	7.8	7.8	16.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.18	6.18	660.7	1
D(3) dopamine receptor CHEMBL234	EC50	5.72	5.72	1905.5	1
Histamine H1 receptor CHEMBL231	Ki	4.98	4.98	10471.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Kd	=	0.0149	nM	10.83	Displacement of [3H]N-methylspiperone from human D2 long receptor stably express...	34110814
D(2) dopamine receptor	Kd	=	0.0149	nM	10.83	Displacement of [3H]N-methylspiperone from human D2 long receptor stably express...	34110814
D(3) dopamine receptor	Kd	=	0.0258	nM	10.59	Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in...	34110814
Histamine H2 receptor	EC50	=	0.912	nM	9.04	Agonist activity at histamine H2 receptor in spontaneous beating guinea pig righ...	34110814
Histamine H3 receptor	Kd	=	3.0	nM	8.52	Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i...	34110814
Histamine H1 receptor	Kd	=	4.5	nM	8.35	Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse...	34110814
Histamine H2 receptor	EC50	=	6.918	nM	8.16	Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK29...	34110814
Histamine H2 receptor	EC50	=	8.128	nM	8.09	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
Histamine H2 receptor	Ki	=	8.128	nM	8.09	Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i...	34110814
Histamine H2 receptor	Kd	=	12.2	nM	7.91	Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i...	34110814
Histamine H4 receptor	Kd	=	16.0	nM	7.8	Displacement of [3H]-histamine from human histamine H4 receptor stably expressed...	34110814
Histamine H2 receptor	EC50	=	75.86	nM	7.12	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
D(3) dopamine receptor	Ki	=	660.69	nM	6.18	Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in...	34110814
D(3) dopamine receptor	EC50	=	1905.46	nM	5.72	Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expre...	34110814
Histamine H1 receptor	Ki	=	10471.29	nM	4.98	Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse...	34110814

Literature References

PubMed	DOI	Target Context	# Activities
34110814	10.1021/acs.jmedchem.1c00692	Histamine H2 receptor	10
34110814	10.1021/acs.jmedchem.1c00692	Unchecked	5
34110814	10.1021/acs.jmedchem.1c00692	D(2) dopamine receptor	5
34110814	10.1021/acs.jmedchem.1c00692	D(3) dopamine receptor	4
34110814	10.1021/acs.jmedchem.1c00692	Histamine H1 receptor	2
34110814	10.1021/acs.jmedchem.1c00692	Histamine H3 receptor	2
34110814	10.1021/acs.jmedchem.1c00692	Histamine H4 receptor	2

Data from ChEMBL 36 via Core Engine