Compound Detail

CHEMBL4209888

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COc1ccccc1N1CCN(CCCOc2ccc(C)cc2C)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209888
Phase	Preclinical
Structure Type	MOL
InChI Key	KLUFPWHPNQQEIE-UHFFFAOYSA-N
Parent Compound	CHEMBL4300899
Active Moiety	CHEMBL4300899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.5

MW (Da)

3.90

ALogP

HBA

HBD

24.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.7

IC50 3 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	8.14	8.14	7.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.96	7.96	11.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.82	7.82	15.0	1
D(2) dopamine receptor CHEMBL217	IC50	7.75	7.75	17.7	1
D(2) dopamine receptor CHEMBL217	Ki	7.01	7.01	97.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.28	6.28	527.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.98	5.98	1050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	2.0	nM	8.7	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29730027
5-hydroxytryptamine receptor 1A	IC50	=	7.19	nM	8.14	Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres...	29730027
Alpha-1A adrenergic receptor	Ki	=	11.0	nM	7.96	Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse...	29730027
5-hydroxytryptamine receptor 7	Ki	=	15.0	nM	7.82	Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c...	29730027
D(2) dopamine receptor	IC50	=	17.7	nM	7.75	Antagonist activity at human D2 receptor expressed in CHO-K1 cells co-expressing...	29730027
D(2) dopamine receptor	Ki	=	97.0	nM	7.01	Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse...	29730027
5-hydroxytryptamine receptor 2A	Ki	=	527.0	nM	6.28	Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ...	29730027
5-hydroxytryptamine receptor 7	IC50	=	1050.0	nM	5.98	Antagonist activity at human 5-HT7 receptor expressed in CHO-K1 cells assessed a...	29730027

PubMed	DOI	Target Context	# Activities
29730027	10.1016/j.bmcl.2018.04.059	Mus musculus	6
29730027	10.1016/j.bmcl.2018.04.059	D(2) dopamine receptor	5
29730027	10.1016/j.bmcl.2018.04.059	5-hydroxytryptamine receptor 7	5
29730027	10.1016/j.bmcl.2018.04.059	5-hydroxytryptamine receptor 1A	5
29730027	10.1016/j.bmcl.2018.04.059	5-hydroxytryptamine receptor 2A	3
29730027	10.1016/j.bmcl.2018.04.059	Alpha-1A adrenergic receptor	1
29730027	10.1016/j.bmcl.2018.04.059	5-hydroxytryptamine receptor 6	1

Data from ChEMBL 36 via Core Engine