Compound Detail

CHEMBL1457510

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COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1457510
Phase	Preclinical
Structure Type	MOL
InChI Key	TUTLRKKYUXPDGN-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

325.4

MW (Da)

2.79

ALogP

HBA

HBD

51.2

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C19H19NO4
MW	325.36
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	1.37

Activity Summary

Ki 8 meas. best 8.2

EC50 2 meas. best 4.87

IC50 2 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1A) dopamine receptor CHEMBL2056	Ki	8.2	8.195	6.3	2
D(1B) dopamine receptor CHEMBL1850	Ki	7.82	7.82	15.1	1
D(2) dopamine receptor CHEMBL217	Ki	7.31	7.075	49.2	2
D(3) dopamine receptor CHEMBL234	Ki	7.08	7.08	82.4	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.04	6.04	908.0	1
D(2) dopamine receptor CHEMBL217	IC50	6.0	6.0	1000.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.7	5.7	1978.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	4.87	4.87	13500.0	1
D(1A) dopamine receptor CHEMBL2056	EC50	4.8	4.8	15970.0	1
D(1A) dopamine receptor CHEMBL2056	IC50	4.76	4.76	17370.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1A) dopamine receptor	Ki	=	6.3	nM	8.2	Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse...	23332346
D(1A) dopamine receptor	Ki	=	6.5	nM	8.19	Displacement of [3H]SCH23390 from human dopamine D1 receptor after 1 hr	28214075
D(1B) dopamine receptor	Ki	=	15.1	nM	7.82	Displacement of [3H]SCH23390 from human dopamine D5 receptor after 1 hr	28214075
D(2) dopamine receptor	Ki	=	49.2	nM	7.31	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor after 1 hr	28214075
D(3) dopamine receptor	Ki	=	82.4	nM	7.08	Displacement of [3H]N-methylspiperone from human dopamine D3 receptor after 1 hr	28214075
D(2) dopamine receptor	Ki	=	145.0	nM	6.84	Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express...	23332346
5-hydroxytryptamine receptor 1A	Ki	=	908.0	nM	6.04	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in...	23332346
D(2) dopamine receptor	IC50	=	1000.0	nM	6.0	Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK293...	23332346
D(4) dopamine receptor	Ki	=	1978.0	nM	5.7	Displacement of [3H]N-methylspiperone from human dopamine D4 receptor after 1 hr	28214075
5-hydroxytryptamine receptor 1A	EC50	=	13500.0	nM	4.87	Agonist activity at 5-HT1A receptor (unknown origin) expressed in HEK293 cells a...	23332346
D(1A) dopamine receptor	EC50	=	15970.0	nM	4.8	Agonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293 ce...	23332346
D(1A) dopamine receptor	IC50	=	17370.0	nM	4.76	Antagonist activity at dopamine D1 receptor (unknown origin) expressed in HEK293...	23332346

Literature References

PubMed	DOI	Target Context	# Activities
23332346	10.1016/j.bmc.2012.12.016	D(1A) dopamine receptor	6
23332346	10.1016/j.bmc.2012.12.016	Rattus norvegicus	6
23332346	10.1016/j.bmc.2012.12.016	5-hydroxytryptamine receptor 1A	4
23332346	10.1016/j.bmc.2012.12.016	D(2) dopamine receptor	4
23332346	10.1016/j.bmc.2012.12.016	5-hydroxytryptamine receptor 2A	2
28214075	10.1016/j.bmcl.2017.01.090	D(3) dopamine receptor	1
28214075	10.1016/j.bmcl.2017.01.090	D(2) dopamine receptor	1
28214075	10.1016/j.bmcl.2017.01.090	D(1A) dopamine receptor	1
28214075	10.1016/j.bmcl.2017.01.090	D(4) dopamine receptor	1
28214075	10.1016/j.bmcl.2017.01.090	D(1B) dopamine receptor	1

Data from ChEMBL 36 via Core Engine