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Compound Detail

CHEMBL1795071

RUXOLITINIB PHOSPHATE
💊 Approved Drug
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💊 Approved Drug
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795071
Name RUXOLITINIB PHOSPHATE
Phase Approved
Structure Type MOL
InChI Key JFMWPOCYMYGEDM-XFULWGLBSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1789941
Active Moiety CHEMBL1789941

Known Names

INCB-018424 PHOSPHATE INCB-018424 SALT INCB-18424 PHOSPHATE INCB018424 PHOSPHATE INCB018424 SALT Jakafi Jakavi Opzelura Ruxolitinib (as phosphate) Ruxolitinib monophosphate Ruxolitinib phosphate
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
11
Known Names
16
Indications
2
Mechanisms

Molecular Properties

306.4
MW (Da)
3.47
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2011
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Topical

Flags

Black Box Warning First in Class
USAN Stem -tinib
USAN Year 2010

Extended Properties

Molecular Formula C17H21N6O4P
MW 404.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.90

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR Tyrosine-protein kinase JAK1 ✓ ✓
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR Tyrosine-protein kinase JAK2 ✓ ✓

Indications

Graft vs Host Disease Myeloproliferative Disorders Polycythemia Vera Primary Myelofibrosis Primary Myelofibrosis Vitiligo Alopecia Areata Leukemia Leukemia, Lymphocytic, Chronic, B-Cell Psoriasis Dermatitis, Atopic Fallopian Tube Neoplasms Leukemia, Myeloid, Acute Malaria Precursor Cell Lymphoblastic Leukemia-Lymphoma Triple Negative Breast Neoplasms

Drug Warnings

Black Box Warning
infectious disease
Country: United States

Activity Summary

IC50 6 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.55 8.05 2.8 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.48 8.24 3.3 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.94 6.94 116.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.8 nM 8.55 Inhibition of JAK2 (unknown origin) 37210838
Tyrosine-protein kinase JAK1 IC50 = 3.3 nM 8.48 Inhibition of JAK1 (unknown origin) 37210838
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Inhibition of JAK1 22591402
Tyrosine-protein kinase JAK2 IC50 = 28.0 nM 7.55 Inhibition of JAK2 22591402
Non-receptor tyrosine-protein kinase TYK2 IC50 = 116.0 nM 6.94 Inhibition of TYK2 22591402
Tyrosine-protein kinase JAK3 IC50 = 810.0 nM 6.09 Inhibition of JAK3 22591402

Literature References

PubMed DOI Target Context # Activities
22591402 10.1021/jm300438j Tyrosine-protein kinase JAK1 1
22591402 10.1021/jm300438j Tyrosine-protein kinase JAK2 1
22591402 10.1021/jm300438j Tyrosine-protein kinase JAK3 1
22591402 10.1021/jm300438j Non-receptor tyrosine-protein kinase TYK2 1
37210838 10.1016/j.ejmech.2023.115492 Tyrosine-protein kinase JAK1 1
37210838 10.1016/j.ejmech.2023.115492 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine