Compound Detail

CHEMBL5408223

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5408223
Phase	Preclinical
Structure Type	MOL
InChI Key	YFCLKFMYEUGDOO-KESTWPANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.0

MW (Da)

3.74

ALogP

HBA

HBD

44.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H36ClN3O2
MW	422.01
Aromatic Rings	1
Heavy Atoms	29
NP-Likeness	-1.42

Activity Summary

Ki 8 meas. best 9.6

EC50 2 meas. best 8.22

IC50 2 meas. best 8.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	9.6	9.6	0.2	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	8.77	8.77	1.7	1
D(2) dopamine receptor CHEMBL217	Ki	8.75	8.75	1.8	1
D(3) dopamine receptor CHEMBL234	IC50	8.73	8.73	1.9	2
D(2) dopamine receptor CHEMBL217	EC50	8.22	8.22	6.0	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.11	8.11	7.7	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.68	7.68	20.8	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.47	7.47	34.0	1
D(4) dopamine receptor CHEMBL219	Ki	6.47	6.47	342.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	5.17	5.17	6800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	0.25	nM	9.6	Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb...	36661568
5-hydroxytryptamine receptor 2B	Ki	=	1.71	nM	8.77	Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti...	36661568
D(2) dopamine receptor	Ki	=	1.78	nM	8.75	Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb...	36661568
D(3) dopamine receptor	IC50	=	1.862	nM	8.73	Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel...	36661568
D(3) dopamine receptor	IC50	=	1.87	nM	8.73	Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel...	36661568
D(2) dopamine receptor	EC50	=	6.026	nM	8.22	Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm...	36661568
D(2) dopamine receptor	EC50	=	5.98	nM	8.22	Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm...	36661568
5-hydroxytryptamine receptor 1A	Ki	=	7.7	nM	8.11	Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s...	36661568
5-hydroxytryptamine receptor 2A	Ki	=	20.8	nM	7.68	Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti...	36661568
5-hydroxytryptamine receptor 2C	Ki	=	34.0	nM	7.47	Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti...	36661568
D(4) dopamine receptor	Ki	=	342.0	nM	6.47	Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin...	36661568
D(1A) dopamine receptor	Ki	=	6800.0	nM	5.17	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