Compound Detail

CHEMBL2159210

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Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2159210
Phase	Preclinical
Structure Type	MOL
InChI Key	HTMCBXLLCSRXLQ-GHMZBOCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.3

MW (Da)

2.70

ALogP

HBA

HBD

66.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.74

EC50 3 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	8.74	8.74	1.8	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	8.21	8.21	6.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.66	7.66	22.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	EC50	7.06	6.93	87.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	5.8	5.8	1600.0	1

Parameter	Value	Units	Species
AUC	5677.14	ng.hr.mL-1	Canis lupus familiaris
AUC	919.16	ng.hr.mL-1	Rattus norvegicus
CL	5.8	mL.min-1.kg-1	Canis lupus familiaris
CL	43.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	6400.0	nM	Canis lupus familiaris
Cmax	1300.0	nM	Rattus norvegicus
F	95.0	%	Canis lupus familiaris
F	118.0	%	Rattus norvegicus
T1/2	8.0	hr	Canis lupus familiaris
T1/2	8.0	hr	Rattus norvegicus
T1/2	7.7	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	Ki	=	1.8	nM	8.74	Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va...	22698084
Non-receptor tyrosine-protein kinase TYK2	Ki	=	6.2	nM	8.21	Inhibition of TYK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va...	22698084
Tyrosine-protein kinase JAK2	Ki	=	12.0	nM	7.92	Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Va...	22698084
Tyrosine-protein kinase JAK3	Ki	=	22.0	nM	7.66	Inhibition of JAK3 kinase domain using N-terminal 5-carboxyfluorescein-tagged Le...	22698084
Tyrosine-protein kinase JAK1	EC50	=	87.0	nM	7.06	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	22698084
Tyrosine-protein kinase JAK1	EC50	=	160.0	nM	6.8	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	22698084
Tyrosine-protein kinase JAK2	EC50	=	1600.0	nM	5.8	Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT...	22698084

PubMed	DOI	Target Context	# Activities
22698084	10.1021/jm300628c	Canis familiaris	4
22698084	10.1021/jm300628c	Rattus norvegicus	4
22698084	10.1021/jm300628c	Cytochrome P450 3A4	4
22698084	10.1021/jm300628c	Tyrosine-protein kinase JAK1	4
22698084	10.1021/jm300628c	Unchecked	4
22698084	10.1021/jm300628c	Plasma	3
22698084	10.1021/jm300628c	No relevant target	3
22698084	10.1021/jm300628c	Tyrosine-protein kinase JAK2	2
22698084	10.1021/jm300628c	Hepatocyte	2
22698084	10.1021/jm300628c	Cytochrome P450 1A2	2
22698084	10.1021/jm300628c	Cytochrome P450 2C19	2
22698084	10.1021/jm300628c	Cytochrome P450 2D6	2
22698084	10.1021/jm300628c	Cytochrome P450 2C9	2
22698084	10.1021/jm300628c	MDCK	2
22698084	10.1021/jm300628c	Serine/threonine-protein kinase Sgk3	1
22698084	10.1021/jm300628c	Ribosomal protein S6 kinase alpha-6	1
22698084	10.1021/jm300628c	RAF proto-oncogene serine/threonine-protein kinase	1
22698084	10.1021/jm300628c	Misshapen-like kinase 1	1
22698084	10.1021/jm300628c	Dual specificity mitogen-activated protein kinase kinase 1	1
22698084	10.1021/jm300628c	Macrophage colony-stimulating factor 1 receptor	1

Data from ChEMBL 36 via Core Engine