Compound Detail

CHEMBL5575102

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5575102
Phase	Preclinical
Structure Type	MOL
InChI Key	BDVRJCQREJAPSI-ATZDWAIDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.9

MW (Da)

4.53

ALogP

HBA

HBD

62.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.22

Ki 1 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	9.7	9.7	0.2	1
Vasopressin V1a receptor CHEMBL1889	IC50	9.22	9.22	0.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.86	4.86	13800.0	1

Parameter	Value	Units	Species
CL	0.005	mL.min-1.kg-1	Homo sapiens
CL	41.0	mL.min-1.g-1	Rattus norvegicus
CL	25.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.2	nM	9.7	Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c...	38165765
Vasopressin V1a receptor	IC50	=	0.6	nM	9.22	Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess...	38165765
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	13800.0	nM	4.86	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	Unchecked	3
38165765	10.1021/acs.jmedchem.3c01868	Vasopressin V1a receptor	2
38165765	10.1021/acs.jmedchem.3c01868	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine