Compound Detail

CHEMBL4799793

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Clc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799793
Phase	Preclinical
Structure Type	MOL
InChI Key	XPJLLCAORNNZCL-RZDIXWSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.9

MW (Da)

4.91

ALogP

HBA

HBD

52.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.1

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	9.1	9.1	0.8	4
Vasopressin V1a receptor CHEMBL1889	IC50	9.0	9.0	1.0	3
Vasopressin V2 receptor CHEMBL1790	Ki	6.25	6.25	560.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.85	4.85	14000.0	1

Parameter	Value	Units	Species
CL	7.0	mL.min-1.g-1	Homo sapiens
CL	124.0	mL.min-1.g-1	Rattus norvegicus
CL	94.0	mL.min-1.g-1	Mus musculus
CL	7.0	mL.min-1.g-1	Homo sapiens
CL	124.0	mL.min-1.g-1	Rattus norvegicus
CL	94.0	mL.min-1.g-1	Mus musculus
CL	7.0	mL.min-1.g-1	Homo sapiens
CL	124.0	mL.min-1.g-1	Rattus norvegicus
CL	94.0	mL.min-1.g-1	Mus musculus
CL	29.0	mL.min-1.g-1	Homo sapiens
CL	124.0	mL.min-1.g-1	Rattus norvegicus
CL	94.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.8	nM	9.1	Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess...	32731087
Vasopressin V1a receptor	Ki	=	0.8	nM	9.1	Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in h...	34255509
Vasopressin V1a receptor	Ki	=	0.8	nM	9.1	Antagonist activity against human V1A receptor expressed in human 1321N1 cells	34591488
Vasopressin V1a receptor	Ki	=	0.8	nM	9.1	Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c...	38165765
Vasopressin V1a receptor	IC50	=	1.0	nM	9.0	Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as dec...	32731087
Vasopressin V1a receptor	IC50	=	1.0	nM	9.0	Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as cal...	34255509
Vasopressin V1a receptor	IC50	=	1.0	nM	9.0	Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess...	38165765
Vasopressin V2 receptor	Ki	=	560.0	nM	6.25	Displacement of [3H]AVP from human V2a receptor expressed in 1132N1 cells assess...	32731087
Vasopressin V2 receptor	Ki	=	560.0	nM	6.25	Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in hu...	34255509
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	14000.0	nM	4.85	Inhibition of human ERG by QPatch HTX automated patch clamp system	32731087

PubMed	DOI	Target Context	# Activities
32731087	10.1016/j.bmcl.2020.127417	ADMET	5
34255509	10.1021/acs.jmedchem.1c00863	ADMET	5
34591488	10.1021/acs.jmedchem.1c01215	ADMET	5
38165765	10.1021/acs.jmedchem.3c01868	ADMET	5
32731087	10.1016/j.bmcl.2020.127417	Vasopressin V1a receptor	2
34255509	10.1021/acs.jmedchem.1c00863	Vasopressin V1a receptor	2
38165765	10.1021/acs.jmedchem.3c01868	Vasopressin V1a receptor	2
32731087	10.1016/j.bmcl.2020.127417	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32731087	10.1016/j.bmcl.2020.127417	Vasopressin V2 receptor	1
32731087	10.1016/j.bmcl.2020.127417	Mus musculus	1
34255509	10.1021/acs.jmedchem.1c00863	No relevant target	1
34255509	10.1021/acs.jmedchem.1c00863	Vasopressin V2 receptor	1
34255509	10.1021/acs.jmedchem.1c00863	Unchecked	1
34591488	10.1021/acs.jmedchem.1c01215	Vasopressin V1a receptor	1
34591488	10.1021/acs.jmedchem.1c01215	No relevant target	1
38165765	10.1021/acs.jmedchem.3c01868	Unchecked	1

Data from ChEMBL 36 via Core Engine