Compound Detail

CHEMBL276175

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O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL276175
Phase	Preclinical
Structure Type	MOL
InChI Key	RJSZSZMMKYSISN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

3.45

ALogP

HBA

HBD

66.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha adrenergic receptor 1A and 1B CHEMBL2111476	IC50	8.0	8.0	10.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	IC50	7.7	7.7	20.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	6.96	6.96	110.0	1
D(2) dopamine receptor CHEMBL339	IC50	6.85	6.85	140.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	IC50	5.96	5.96	1100.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	5.26	5.26	5530.0	1
D(1A) dopamine receptor CHEMBL265	IC50	5.18	5.18	6600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha adrenergic receptor 1A and 1B	IC50	=	10.0	nM	8.0	compound was measured as affinity for Alpha-1 adrenergic receptor labeled with [...	1672156
Serotonin 2 (5-HT2) receptor	IC50	=	20.0	nM	7.7	Compound was measured for affinity at 5-hydroxytryptamine 2 receptor in rat cort...	1672156
5-hydroxytryptamine receptor 1A	IC50	=	110.0	nM	6.96	Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radiolig...	1672156
D(2) dopamine receptor	IC50	=	140.0	nM	6.85	Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spir...	1672156
Sigma non-opioid intracellular receptor 1	IC50	=	1100.0	nM	5.96	compound was measured as affinity for sigma receptor labeled with [3H]-SKF- 10,0...	1672156
5-hydroxytryptamine receptor 1B	IC50	=	5530.0	nM	5.26	compound was measured for affinity against 5-hydroxytryptamine 1B receptor label...	1672156
D(1A) dopamine receptor	IC50	=	6600.0	nM	5.18	compound was measured as affinity for dopamine receptor D1 labeled with [3H]-SCH...	1672156

PubMed	DOI	Target Context	# Activities
1672156	10.1021/jm00107a028	Rattus norvegicus	8
1672156	10.1021/jm00107a028	Mus musculus	1
1672156	10.1021/jm00107a028	5-hydroxytryptamine receptor 1A	1
1672156	10.1021/jm00107a028	Serotonin 2 (5-HT2) receptor	1
1672156	10.1021/jm00107a028	D(2) dopamine receptor	1
1672156	10.1021/jm00107a028	5-hydroxytryptamine receptor 1B	1
1672156	10.1021/jm00107a028	Alpha adrenergic receptor 1A and 1B	1
1672156	10.1021/jm00107a028	Sigma non-opioid intracellular receptor 1	1
1672156	10.1021/jm00107a028	D(1A) dopamine receptor	1

Data from ChEMBL 36 via Core Engine