Compound Detail

CHEMBL5404054

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CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404054
Phase	Preclinical
Structure Type	MOL
InChI Key	VWTCRTQGMATJRY-HCGLCNNCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

505.1

MW (Da)

5.95

ALogP

HBA

HBD

48.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H37ClN4O
MW	505.11
Aromatic Rings	3
Heavy Atoms	36
NP-Likeness	-1.26

Activity Summary

Ki 8 meas. best 9.47

EC50 2 meas. best 7.37

IC50 2 meas. best 7.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	9.47	9.47	0.3	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	8.9	8.9	1.3	1
D(2) dopamine receptor CHEMBL217	Ki	8.11	8.11	7.8	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.82	7.82	15.1	1
D(3) dopamine receptor CHEMBL234	IC50	7.44	7.44	36.0	2
D(2) dopamine receptor CHEMBL217	EC50	7.37	7.37	42.6	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.12	7.12	75.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.6	6.6	253.0	1
D(4) dopamine receptor CHEMBL219	Ki	6.38	6.38	417.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	5.27	5.27	5390.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	0.34	nM	9.47	Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb...	36661568
5-hydroxytryptamine receptor 2B	Ki	=	1.27	nM	8.9	Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti...	36661568
D(2) dopamine receptor	Ki	=	7.8	nM	8.11	Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb...	36661568
5-hydroxytryptamine receptor 2A	Ki	=	15.1	nM	7.82	Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti...	36661568
D(3) dopamine receptor	IC50	=	36.31	nM	7.44	Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel...	36661568
D(3) dopamine receptor	IC50	=	36.0	nM	7.44	Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel...	36661568
D(2) dopamine receptor	EC50	=	42.66	nM	7.37	Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm...	36661568
D(2) dopamine receptor	EC50	=	42.6	nM	7.37	Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm...	36661568
5-hydroxytryptamine receptor 1A	Ki	=	75.0	nM	7.12	Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s...	36661568
5-hydroxytryptamine receptor 2C	Ki	=	253.0	nM	6.6	Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti...	36661568
D(4) dopamine receptor	Ki	=	417.0	nM	6.38	Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin...	36661568
D(1A) dopamine receptor	Ki	=	5390.0	nM	5.27	Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scint...	36661568

Literature References

PubMed	DOI	Target Context	# Activities
36661568	10.1021/acs.jmedchem.2c01624	D(2) dopamine receptor	4
36661568	10.1021/acs.jmedchem.2c01624	D(3) dopamine receptor	3
36661568	10.1021/acs.jmedchem.2c01624	Unchecked	1
36661568	10.1021/acs.jmedchem.2c01624	D(1A) dopamine receptor	1
36661568	10.1021/acs.jmedchem.2c01624	D(4) dopamine receptor	1
36661568	10.1021/acs.jmedchem.2c01624	5-hydroxytryptamine receptor 1A	1
36661568	10.1021/acs.jmedchem.2c01624	5-hydroxytryptamine receptor 2A	1
36661568	10.1021/acs.jmedchem.2c01624	5-hydroxytryptamine receptor 2B	1
36661568	10.1021/acs.jmedchem.2c01624	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine