Compound Detail

CHEMBL2385096

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C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2385096
Phase	Preclinical
Structure Type	MOL
InChI Key	QEKANLQOSSFFGI-MXWKQRLJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.21

ALogP

HBA

HBD

78.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.29

Ki 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	8.7	8.7	2.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.7	7.7	20.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	EC50	7.29	7.225	51.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.28	7.28	53.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	5.66	5.66	2200.0	1

Parameter	Value	Units	Species
AUC	3306.42	ng.hr.mL-1	Canis lupus familiaris
AUC	367.38	ng.hr.mL-1	Rattus norvegicus
CL	14.0	mL.min-1.kg-1	Canis lupus familiaris
CL	55.0	mL.min-1.kg-1	Rattus norvegicus
CL	27.0	mL.min-1.kg-1	Macaca mulatta
CL	9.8	mL.min-1.kg-1	Canis lupus familiaris
CL	14.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.6	mL.min-1.kg-1	Homo sapiens
CL	3.8	mL.min-1.kg-1	Homo sapiens
Cmax	3000.0	nM	Canis lupus familiaris
Cmax	980.0	nM	Rattus norvegicus
F	131.0	%	Canis lupus familiaris
F	61.0	%	Rattus norvegicus
T1/2	1.2	hr	Canis lupus familiaris
T1/2	1.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	Ki	=	2.0	nM	8.7	Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty...	23659214
Non-receptor tyrosine-protein kinase TYK2	Ki	=	20.0	nM	7.7	Inhibition of recombinant TYK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty...	23659214
Tyrosine-protein kinase JAK1	EC50	=	51.0	nM	7.29	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	23659214
Tyrosine-protein kinase JAK3	Ki	=	53.0	nM	7.28	Inhibition of JAK3 (unknown origin) using Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Va...	23659214
Tyrosine-protein kinase JAK1	EC50	=	70.0	nM	7.16	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	23659214
Non-receptor tyrosine-protein kinase TYK2	EC50	=	2200.0	nM	5.66	Inhibition of TYK2 in human NK92 cells assessed as inhibition of IL12-induced ST...	23659214

PubMed	DOI	Target Context	# Activities
23659214	10.1021/jm4004895	Rattus norvegicus	5
23659214	10.1021/jm4004895	Canis familiaris	5
23659214	10.1021/jm4004895	Tyrosine-protein kinase JAK1	5
23659214	10.1021/jm4004895	Cytochrome P450 3A4	3
23659214	10.1021/jm4004895	Plasma	3
23659214	10.1021/jm4004895	Unchecked	2
23659214	10.1021/jm4004895	No relevant target	2
23659214	10.1021/jm4004895	MDCK	2
23659214	10.1021/jm4004895	Hepatocyte	2
23659214	10.1021/jm4004895	ADMET	2
23659214	10.1021/jm4004895	Non-receptor tyrosine-protein kinase TYK2	2
23659214	10.1021/jm4004895	Cytochrome P450 2C9	2
23659214	10.1021/jm4004895	Cytochrome P450 2D6	2
23659214	10.1021/jm4004895	Cytochrome P450 2C19	2
23659214	10.1021/jm4004895	Cytochrome P450 1A2	2
23659214	10.1021/jm4004895	Leucine-rich repeat serine/threonine-protein kinase 2	1
23659214	10.1021/jm4004895	Tyrosine-protein kinase JAK3	1
23659214	10.1021/jm4004895	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23659214	10.1021/jm4004895	Liver microsomes	1
23659214	10.1021/jm4004895	Macrophage colony-stimulating factor 1 receptor	1

Data from ChEMBL 36 via Core Engine