Compound Detail

CHEMBL5202592

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Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5202592
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZDDLWVPLCUTER-UHFFFAOYSA-N
Parent Compound	CHEMBL5222660
Active Moiety	CHEMBL5222660

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

388.5

MW (Da)

2.46

ALogP

HBA

HBD

118.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H30F6N6O5S
MW	616.59
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-0.79

Activity Summary

Kd 7 meas. best 10.83

Ki 6 meas. best 7.19

EC50 4 meas. best 7.11

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 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	Kd	7.91	7.91	12.2	1
Histamine H4 receptor CHEMBL3759	Kd	7.8	7.8	16.0	1
Histamine H2 receptor CHEMBL1941	Ki	7.19	7.19	64.6	1
Histamine H2 receptor CHEMBL1941	EC50	7.11	6.87	77.6	2
D(3) dopamine receptor CHEMBL234	Ki	6.64	6.64	229.1	1
D(2) dopamine receptor CHEMBL217	Ki	6.31	6.31	489.8	1
D(3) dopamine receptor CHEMBL234	EC50	5.98	5.98	1047.1	1
Histamine H1 receptor CHEMBL231	Ki	5.6	5.6	2511.9	1
D(2) dopamine receptor CHEMBL217	EC50	5.35	5.35	4466.8	1
Histamine H4 receptor CHEMBL3759	Ki	5.35	5.35	4466.8	1
Histamine H3 receptor CHEMBL264	Ki	5.32	5.32	4786.3	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 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	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	Ki	=	64.57	nM	7.19	Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i...	34110814
Histamine H2 receptor	EC50	=	77.62	nM	7.11	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
D(3) dopamine receptor	Ki	=	229.09	nM	6.64	Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in...	34110814
Histamine H2 receptor	EC50	=	234.42	nM	6.63	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
D(2) dopamine receptor	Ki	=	489.78	nM	6.31	Displacement of [3H]N-methylspiperone from human D2 long receptor stably express...	34110814
D(3) dopamine receptor	EC50	=	1047.13	nM	5.98	Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expre...	34110814
Histamine H1 receptor	Ki	=	2511.89	nM	5.6	Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse...	34110814
D(2) dopamine receptor	EC50	=	4466.84	nM	5.35	Agonist activity at human D2 long receptor stably expressed in HEK293T cells co-...	34110814
Histamine H4 receptor	Ki	=	4466.84	nM	5.35	Displacement of [3H]-histamine from human histamine H4 receptor stably expressed...	34110814
Histamine H3 receptor	Ki	=	4786.3	nM	5.32	Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i...	34110814

Literature References

PubMed	DOI	Target Context	# Activities
34110814	10.1021/acs.jmedchem.1c00692	Histamine H2 receptor	6
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