Compound Detail

CHEMBL60815

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c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60815
Phase	Preclinical
Structure Type	MOL
InChI Key	YLPJQEDKFKCTSE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

317.4

MW (Da)

4.00

ALogP

HBA

HBD

22.3

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H23N3
MW	317.44
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.15

Activity Summary

Ki 12 meas. best 7.92

EC50 1 meas. best 8.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	EC50	8.17	8.17	6.8	1
D(4) dopamine receptor CHEMBL219	Ki	7.92	7.92	12.0	2
D(2) dopamine receptor CHEMBL217	Ki	6.77	6.705	170.0	4
D(3) dopamine receptor CHEMBL234	Ki	6.29	6.28	514.0	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.1	6.1	790.0	1
5-hydroxytryptamine receptor 2A CHEMBL2490	Ki	5.89	5.89	1300.0	1
D(1A) dopamine receptor CHEMBL2967	Ki	5.68	5.68	2100.0	1
D(1A) dopamine receptor CHEMBL5067	Ki	5.68	5.68	2100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	EC50	=	6.8	nM	8.17	Effective concentration of compound required against human Dopamine D4.2 recepto...	12113813
D(4) dopamine receptor	Ki	=	12.0	nM	7.92	Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto...	12113813
D(4) dopamine receptor	Ki	=	12.0	nM	7.92	Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i...	16563764
D(2) dopamine receptor	Ki	=	170.0	nM	6.77	Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto...	12113813
D(2) dopamine receptor	Ki	=	170.0	nM	6.77	Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr...	16563764
D(2) dopamine receptor	Ki	=	230.0	nM	6.64	Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine recepto...	12113813
D(2) dopamine receptor	Ki	=	230.0	nM	6.64	Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre...	16563764
D(3) dopamine receptor	Ki	=	514.0	nM	6.29	Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i...	16563764
D(3) dopamine receptor	Ki	=	540.0	nM	6.27	Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto...	12113813
5-hydroxytryptamine receptor 1A	Ki	=	790.0	nM	6.1	Ability to displace [3H]8-OH-DPAT radioligand from porcine 5-hydroxytryptamine 1...	12113813
5-hydroxytryptamine receptor 2A	Ki	=	1300.0	nM	5.89	Ability to displace [3H]-Ketanserin radioligand from porcine 5-hydroxytryptamine...	12113813
D(1A) dopamine receptor	Ki	=	2100.0	nM	5.68	Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1	12113813
D(1A) dopamine receptor	Ki	=	2100.0	nM	5.68	Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb...	16563764

Literature References

PubMed	DOI	Target Context	# Activities
12113813	10.1016/s0960-894x(02)00316-5	D(4) dopamine receptor	3
12113813	10.1016/s0960-894x(02)00316-5	D(2) dopamine receptor	2
16563764	10.1016/j.bmcl.2006.02.075	D(2) dopamine receptor	2
12113813	10.1016/s0960-894x(02)00316-5	D(1A) dopamine receptor	1
12113813	10.1016/s0960-894x(02)00316-5	D(3) dopamine receptor	1
12113813	10.1016/s0960-894x(02)00316-5	5-hydroxytryptamine receptor 1A	1
12113813	10.1016/s0960-894x(02)00316-5	5-hydroxytryptamine receptor 2A	1
16563764	10.1016/j.bmcl.2006.02.075	D(3) dopamine receptor	1
16563764	10.1016/j.bmcl.2006.02.075	D(4) dopamine receptor	1
16563764	10.1016/j.bmcl.2006.02.075	D(1A) dopamine receptor	1

Data from ChEMBL 36 via Core Engine