Compound Detail

CHEMBL5573173

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573173
Phase	Preclinical
Structure Type	MOL
InChI Key	LMPMIUFHDQUNNG-GPMSIDNRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.9

MW (Da)

5.11

ALogP

HBA

HBD

52.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.22

Ki 1 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	10.0	10.0	0.1	1
Vasopressin V1a receptor CHEMBL1889	IC50	9.22	9.22	0.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.92	4.92	12000.0	1

Parameter	Value	Units	Species
CL	0.002	mL.min-1.kg-1	Homo sapiens
CL	78.0	mL.min-1.g-1	Rattus norvegicus
CL	38.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.1	nM	10.0	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	=	12000.0	nM	4.92	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