Compound Detail

CHEMBL4167128

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O=S(=O)(c1cc(F)c(O)c2ncccc12)C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167128
Phase	Preclinical
Structure Type	MOL
InChI Key	IVFUTUMPNJJQAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.3

MW (Da)

2.80

ALogP

HBA

HBD

67.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Catechol O-methyltransferase CHEMBL2023	IC50	8.7	7.15	2.0	2
Catechol O-methyltransferase CHEMBL2372	IC50	5.1	5.1	7943.3	1

Parameter	Value	Units	Species
CL	0.62	mL.min-1.kg-1	Rattus norvegicus
F	32.0	%	Rattus norvegicus
Fu	0.2	-	Rattus norvegicus
Fu	4.2	-	Rattus norvegicus
Fu	139.0	-	Rattus norvegicus
T1/2	7.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Catechol O-methyltransferase	IC50	=	1.995	nM	8.7	Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell ...	30272964
Catechol O-methyltransferase	IC50	=	2511.89	nM	5.6	Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cel...	30272964
Catechol O-methyltransferase	IC50	=	7943.28	nM	5.1	Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell ...	30272964

PubMed	DOI	Target Context	# Activities
30272964	10.1021/acs.jmedchem.8b01126	ADMET	14
30272964	10.1021/acs.jmedchem.8b01126	Rattus norvegicus	6
30272964	10.1021/acs.jmedchem.8b01126	Catechol O-methyltransferase	4

Data from ChEMBL 36 via Core Engine