Compound Detail

CHEMBL2386630

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C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2386630
Phase	Preclinical
Structure Type	MOL
InChI Key	SIBOOLLVAJCRIK-IJLUTSLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

3.30

ALogP

HBA

HBD

78.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.24

Ki 1 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	8.96	8.96	1.1	1
Tyrosine-protein kinase JAK1 CHEMBL2835	EC50	7.24	7.225	57.0	2

Parameter	Value	Units	Species
CL	1.1	mL.min-1.kg-1	Homo sapiens
CL	3.6	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	Ki	=	1.1	nM	8.96	Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Ty...	23659214
Tyrosine-protein kinase JAK1	EC50	=	57.0	nM	7.24	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	23659214
Tyrosine-protein kinase JAK1	EC50	=	62.0	nM	7.21	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT...	23659214

PubMed	DOI	Target Context	# Activities
23659214	10.1021/jm4004895	Tyrosine-protein kinase JAK1	4
23659214	10.1021/jm4004895	Unchecked	2
23659214	10.1021/jm4004895	Hepatocyte	1
23659214	10.1021/jm4004895	Liver microsomes	1
23659214	10.1021/jm4004895	MDCK	1

Data from ChEMBL 36 via Core Engine