Compound Detail

CHEMBL1242345

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NCC6CC6)ncn4-5)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242345
Phase	Preclinical
Structure Type	MOL
InChI Key	RKTWFMDUKBINRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

4.13

ALogP

HBA

HBD

75.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	10.7	10.7	0.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.9	9.9	0.1	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.8	8.8	1.6	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.3	8.3	5.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.7	6.7	199.5	1

Parameter	Value	Units	Species
CL	0.5	mL.min-1.g-1	Rattus norvegicus
CL	2.8	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	Ki	=	0.01995	nM	10.7	Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce...	20590088
5-hydroxytryptamine receptor 1A	Ki	=	0.1259	nM	9.9	Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293...	20590088
5-hydroxytryptamine receptor 1B	Ki	=	1.585	nM	8.8	Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce...	20590088
Sodium-dependent serotonin transporter	Ki	=	5.012	nM	8.3	Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce...	20590088
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	199.53	nM	6.7	Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay	20590088

PubMed	DOI	Target Context	# Activities
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1A	2
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1B	2
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1D	2
20590088	10.1021/jm100482n	Cytochrome P450 3A4	2
20590088	10.1021/jm100482n	Liver microsomes	2
20590088	10.1021/jm100482n	Sodium-dependent serotonin transporter	1
20590088	10.1021/jm100482n	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20590088	10.1021/jm100482n	Cytochrome P450 2C9	1
20590088	10.1021/jm100482n	Cytochrome P450 2C19	1
20590088	10.1021/jm100482n	Cytochrome P450 1A2	1
20590088	10.1021/jm100482n	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine