Compound Detail

CHEMBL4175320

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N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175320
Phase	Preclinical
Structure Type	MOL
InChI Key	HZDKYXAZAPXCKQ-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.3

MW (Da)

3.84

ALogP

HBA

HBD

87.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.05

IC50 2 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor A, long form CHEMBL1783	EC50	8.05	7.63	9.0	2
Endothelial PAS domain-containing protein 1 CHEMBL1744522	EC50	8.0	7.5467	10.0	3
Cytochrome P450 3A4 CHEMBL340	IC50	4.88	4.88	13300.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.8	4.8	15700.0	1

Parameter	Value	Units	Species
AUC	2472.33	ng.hr.mL-1	Mus musculus
AUC	2225.1	ng.hr.mL-1	Rattus norvegicus
AUC	5106.78	ng.hr.mL-1	Canis lupus familiaris
CL	5.9	mL.min-1.kg-1	Mus musculus
CL	70.6	mL.min-1.kg-1	Mus musculus
CL	27.2	mL.min-1.kg-1	Rattus norvegicus
CL	9.8	mL.min-1.kg-1	Canis lupus familiaris
CL	3.0	mL.min-1.kg-1	Homo sapiens
CL	9.1	mL.min-1.kg-1	Rattus norvegicus
CL	5.0	mL.min-1.kg-1	Canis lupus familiaris
CL	4.0	mL.min-1.kg-1	Macaca mulatta
F	110.0	%	Mus musculus
F	36.0	%	Rattus norvegicus
F	72.0	%	Canis lupus familiaris
T1/2	6.5	hr	Mus musculus
T1/2	3.7	hr	Rattus norvegicus
T1/2	6.7	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor A, long form	EC50	=	9.0	nM	8.05	ELISA Assay: About 7500 of 786-O cells in 180 μL of growth medium were seeded in...	-
Endothelial PAS domain-containing protein 1	EC50	=	10.0	nM	8.0	Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons...	30289716
Endothelial PAS domain-containing protein 1	EC50	=	16.0	nM	7.8	Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in ...	30289716
Vascular endothelial growth factor A, long form	EC50	=	62.0	nM	7.21	ELISA Assay: About 7500 of 786-O cells in 180 μL of growth medium were seeded in...	-
Endothelial PAS domain-containing protein 1	EC50	=	145.0	nM	6.84	Antagonist activity at HIF-2alpha in human 786-O cells assessed as free plasma a...	30289716
Cytochrome P450 3A4	IC50	=	13300.0	nM	4.88	Inhibition of of CYP3A4 in human liver microsomes using midazolam as substrate a...	30289716
Cytochrome P450 2C9	IC50	=	15700.0	nM	4.8	Inhibition of of CYP2C9 in human liver microsomes using diclofenac as substrate ...	30289716

PubMed	DOI	Target Context	# Activities
30289716	10.1021/acs.jmedchem.8b01196	ADMET	13
30289716	10.1021/acs.jmedchem.8b01196	Mus musculus	11
30289716	10.1021/acs.jmedchem.8b01196	Rattus norvegicus	7
30289716	10.1021/acs.jmedchem.8b01196	Canis familiaris	5
30289716	10.1021/acs.jmedchem.8b01196	Endothelial PAS domain-containing protein 1	4
30289716	10.1021/acs.jmedchem.8b01196	786-0	2
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5724796	Aurora kinase A	1
-	10.6019/CHEMBL5724796	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5724796	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5724796	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL5724796	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5723035	Endothelial PAS domain-containing protein 1	1
30289716	10.1021/acs.jmedchem.8b01196	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 3A4	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 2D6	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 2C9	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 2C8	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 2B6	1
30289716	10.1021/acs.jmedchem.8b01196	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine