Compound Detail

CHEMBL4649054

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Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C(=O)NC4CC4)CC3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649054
Phase	Preclinical
Structure Type	MOL
InChI Key	BBVXXRFQYGRLLY-XYPYZODXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

2.11

ALogP

HBA

HBD

90.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.96	5.96	1100.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.7	5.7	2000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.03	5.03	9400.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1100.0	nM	5.96	Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20...	32462873
Tyrosine-protein kinase JAK1	IC50	=	2000.0	nM	5.7	Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res...	32462873
Tyrosine-protein kinase JAK2	IC50	=	9400.0	nM	5.03	Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20...	32462873
Non-receptor tyrosine-protein kinase TYK2	IC50	=	14000.0	nM	4.85	Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 res...	32462873

PubMed	DOI	Target Context	# Activities
32462873	10.1021/acs.jmedchem.0c00359	Tyrosine-protein kinase JAK1	2
32462873	10.1021/acs.jmedchem.0c00359	Tyrosine-protein kinase JAK2	2
32462873	10.1021/acs.jmedchem.0c00359	No relevant target	2
32462873	10.1021/acs.jmedchem.0c00359	Tyrosine-protein kinase JAK3	1
32462873	10.1021/acs.jmedchem.0c00359	Non-receptor tyrosine-protein kinase TYK2	1

Data from ChEMBL 36 via Core Engine