Compound Detail

CHEMBL41436

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CCCN(CCC)[C@H]1CCc2cccc(O)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL41436
Phase	Preclinical
Structure Type	MOL
InChI Key	ASXGJMSKWNBENU-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

247.4

MW (Da)

3.37

ALogP

HBA

HBD

23.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 8 meas. best 8.92

IC50 1 meas. best 8.18

Kd 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.92	8.644	1.2	5
5-hydroxytryptamine receptor 1A CHEMBL214	Kd	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.18	8.18	6.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.12	8.12	7.6	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.0	6.0	1000.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.29	5.29	5072.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.2	nM	8.92	Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tiss...	10229626
5-hydroxytryptamine receptor 1A	Ki	=	1.8	nM	8.74	Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) recepto...	8831769
5-hydroxytryptamine receptor 1A	Ki	=	1.8	nM	8.74	Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radi...	7506312
5-hydroxytryptamine receptor 1A	Ki	=	1.8	nM	8.74	Compound was evaluated for inhibiting the binding of [3H]- 8-OH-DPAT to 5-HT1A-r...	-
5-hydroxytryptamine receptor 1A	Kd	=	1.995	nM	8.7	Binding affinity to 5HT1A receptor	19754201
5-hydroxytryptamine receptor 1A	IC50	=	6.54	nM	8.18	Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A re...	2522991
5-hydroxytryptamine receptor 1A	Ki	=	7.6	nM	8.12	Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expresse...	31882369
5-hydroxytryptamine receptor 1A	Ki	=	8.4	nM	8.08	In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH...	8340910
5-hydroxytryptamine receptor 7	Ki	=	1000.0	nM	6.0	Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expresse...	31882369
D(2) dopamine receptor	Ki	=	5072.0	nM	5.29	Displacement of [3H]spiperone from dopamine receptor D2	8340910

PubMed	DOI	Target Context	# Activities
2522991	10.1021/jm00124a009	Tryptophan 5-hydroxylase 1	9
6460101	10.1021/jm00140a002	Rattus norvegicus	8
8340910	10.1021/jm00067a002	Rattus norvegicus	7
2571729	10.1021/jm00130a008	Rattus norvegicus	6
8831769	10.1021/jm960329o	5-hydroxytryptamine receptor 1A	6
7506312	10.1021/jm00078a012	Rattus norvegicus	5
-	10.1016/S0960-894X(01)81038-6	Rattus norvegicus	4
6418888	10.1021/jm00367a009	Serotonin (5-HT) receptor	3
7506312	10.1021/jm00078a012	5-hydroxytryptamine receptor 1A	3
6460101	10.1021/jm00140a002	Dopamine receptor	3
6418888	10.1021/jm00367a009	Dopamine receptor	2
-	10.1016/S0960-894X(01)81038-6	5-hydroxytryptamine receptor 1A	2
2522991	10.1021/jm00124a009	Rattus norvegicus	2
8340910	10.1021/jm00067a002	5-hydroxytryptamine receptor 1A	1
10229626	10.1021/jm981112s	5-hydroxytryptamine receptor 1A	1
8340910	10.1021/jm00067a002	D(2) dopamine receptor	1
7506312	10.1021/jm00078a012	Dopamine receptor	1
2522991	10.1021/jm00124a009	5-hydroxytryptamine receptor 1A	1
19754201	10.1021/jm901096y	5-hydroxytryptamine receptor 1A	1
31882369	10.1016/j.bmc.2019.115262	5-hydroxytryptamine receptor 7	1

Data from ChEMBL 36 via Core Engine