Compound Detail

CHEMBL5180504

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Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(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	CHEMBL5180504
Phase	Preclinical
Structure Type	MOL
InChI Key	WSLRCNVNYUERND-UHFFFAOYSA-N
Parent Compound	CHEMBL5221353
Active Moiety	CHEMBL5221353

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

389.5

MW (Da)

1.85

ALogP

HBA

HBD

131.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H29F6N7O5S
MW	617.57
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.12

Activity Summary

Kd 7 meas. best 10.83

Ki 6 meas. best 8.19

EC50 5 meas. best 7.89

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	Ki	8.19	8.19	6.5	1
Histamine H2 receptor CHEMBL1941	Kd	7.91	7.91	12.2	1
Histamine H2 receptor CHEMBL1941	EC50	7.89	7.33	12.9	3
Histamine H2 receptor CHEMBL2882	EC50	7.83	7.425	14.8	2
Histamine H4 receptor CHEMBL3759	Kd	7.8	7.8	16.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.97	5.97	1071.5	1
Histamine H1 receptor CHEMBL231	Ki	5.87	5.87	1349.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.69	5.69	2041.7	1
Histamine H3 receptor CHEMBL264	Ki	5.63	5.63	2344.2	1
Histamine H4 receptor CHEMBL3759	Ki	5.16	5.16	6918.3	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	Ki	=	6.457	nM	8.19	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 H2 receptor	EC50	=	12.88	nM	7.89	Agonist activity at human histamine H2 receptor stably expressed in baculovirus ...	34110814
Histamine H2 receptor	EC50	=	14.79	nM	7.83	Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK29...	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	=	61.66	nM	7.21	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
Histamine H2 receptor	EC50	=	95.5	nM	7.02	Agonist activity at histamine H2 receptor in spontaneous beating guinea pig righ...	34110814
Histamine H2 receptor	EC50	=	128.82	nM	6.89	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
D(2) dopamine receptor	Ki	=	1071.52	nM	5.97	Displacement of [3H]N-methylspiperone from human D2 long receptor stably express...	34110814
Histamine H1 receptor	Ki	=	1348.96	nM	5.87	Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse...	34110814
D(3) dopamine receptor	Ki	=	2041.74	nM	5.69	Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in...	34110814
Histamine H3 receptor	Ki	=	2344.23	nM	5.63	Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i...	34110814
Histamine H4 receptor	Ki	=	6918.31	nM	5.16	Displacement of [3H]-histamine from human histamine H4 receptor stably expressed...	34110814

Literature References

PubMed	DOI	Target Context	# Activities
34110814	10.1021/acs.jmedchem.1c00692	Histamine H2 receptor	12
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
34110814	10.1021/acs.jmedchem.1c00692	No relevant target	1

Data from ChEMBL 36 via Core Engine