Compound Detail

CHEMBL5572381

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OC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5572381
Phase	Preclinical
Structure Type	MOL
InChI Key	UUBWUVRUWLCZIU-GPMSIDNRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.9

MW (Da)

4.13

ALogP

HBA

HBD

73.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.92

Ki 1 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	9.52	9.52	0.3	1
Vasopressin V1a receptor CHEMBL1889	IC50	8.92	8.92	1.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
CL	0.002	mL.min-1.kg-1	Homo sapiens
CL	43.0	mL.min-1.g-1	Rattus norvegicus
CL	6.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.3	nM	9.52	Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c...	38165765
Vasopressin V1a receptor	IC50	=	1.2	nM	8.92	Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess...	38165765
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	19000.0	nM	4.72	Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated ...	38165765

PubMed	DOI	Target Context	# Activities
38165765	10.1021/acs.jmedchem.3c01868	ADMET	5
38165765	10.1021/acs.jmedchem.3c01868	Vasopressin V1a receptor	2
38165765	10.1021/acs.jmedchem.3c01868	Unchecked	2
38165765	10.1021/acs.jmedchem.3c01868	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine