Compound Detail

CHEMBL5178472

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N/C(=N\C(=O)NCc1ccccc1)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5178472
Phase	Preclinical
Structure Type	MOL
InChI Key	OOWFNIJVULNJEZ-UHFFFAOYSA-N
Parent Compound	CHEMBL5221451
Active Moiety	CHEMBL5221451

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

332.4

MW (Da)

1.47

ALogP

HBA

HBD

118.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H22F6N6O5S
MW	560.48
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.00

Activity Summary

Kd 7 meas. best 10.83

EC50 4 meas. best 8.31

Ki 4 meas. best 7.57

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	EC50	8.31	7.81	4.9	2
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	7.57	7.57	26.9	1
D(3) dopamine receptor CHEMBL234	EC50	7.17	7.17	67.6	1
D(3) dopamine receptor CHEMBL234	Ki	7.13	7.13	74.1	1
D(2) dopamine receptor CHEMBL217	EC50	5.47	5.47	3388.4	1
D(2) dopamine receptor CHEMBL217	Ki	5.34	5.34	4570.9	1
Histamine H1 receptor CHEMBL231	Ki	5.25	5.25	5623.4	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	EC50	=	4.898	nM	8.31	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	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	=	26.92	nM	7.57	Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i...	34110814
Histamine H2 receptor	EC50	=	48.98	nM	7.31	Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell...	34110814
D(3) dopamine receptor	EC50	=	67.61	nM	7.17	Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expre...	34110814
D(3) dopamine receptor	Ki	=	74.13	nM	7.13	Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in...	34110814
D(2) dopamine receptor	EC50	=	3388.44	nM	5.47	Agonist activity at human D2 long receptor stably expressed in HEK293T cells co-...	34110814
D(2) dopamine receptor	Ki	=	4570.88	nM	5.34	Displacement of [3H]N-methylspiperone from human D2 long receptor stably express...	34110814
Histamine H1 receptor	Ki	=	5623.41	nM	5.25	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	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