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Compound Detail

CHEMBL3622820

ITACITINIB
🧪 Phase III
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🧪 Phase III
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622820
Name ITACITINIB
Phase Phase III
Structure Type MOL
InChI Key KTBSXLIQKWEBRB-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Incb-039110 Incb-39110 INCB039110 Incb39110 Itacitinib
7
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
20
Indications
1
Mechanisms

Molecular Properties

553.5
MW (Da)
3.60
ALogP
8
HBA
1
HBD
119.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib
USAN Year 2015

Extended Properties

Molecular Formula C26H23F4N9O
MW 553.52
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.08

Mechanism of Action

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

Indications

Graft vs Host Disease Graft vs Host Disease Arthritis, Rheumatoid Bronchiolitis Obliterans Syndrome Carcinoma, Non-Small-Cell Lung Colitis, Ulcerative Hematologic Neoplasms Hodgkin Disease Hodgkin Disease Lymphohistiocytosis, Hemophagocytic Lymphoma, Large B-Cell, Diffuse Myeloproliferative Disorders Neoplasms Neoplasms Primary Myelofibrosis Pruritus Psoriasis Scleroderma, Systemic Systemic Inflammatory Response Syndrome Breast Neoplasms

ATC Classification

L04AF05
itacitinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: IMMUNOSUPPRESSANTS

Activity Summary

IC50 20 meas. best 8.7
Kd 5 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.7 8.6425 2.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 7.97 7.775 10.7 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.6 7.2156 25.0 9
Tyrosine-protein kinase JAK1
CHEMBL2835
 Kd 7.29 7.29 51.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.52 6.52 300.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 6.52 6.52 300.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 6.49 6.49 324.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 6.42 6.42 385.0 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 6.12 6.12 750.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.1 5.745 795.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.7 5.335 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 Inhibition of JAK1 (unknown origin) 32120325
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 Inhibition of JAK1 (unknown origin) 37793326
Tyrosine-protein kinase JAK1 IC50 = 2.0 nM 8.7 Inhibition of JAK 1 (unknown origin) 33539089
Tyrosine-protein kinase JAK1 IC50 = 3.4 nM 8.47 Inhibition of recombinant human JAK1 assessed as inhibition of substrate phospho... 38843875
Tyrosine-protein kinase JAK2 Kd = 10.7 nM 7.97 Binding affinity to recombinant human JAK2 kinase domain (840 to 1132 residues) ... 38843875
Tyrosine-protein kinase JAK2 IC50 = 25.0 nM 7.6 In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... -
Tyrosine-protein kinase JAK2 IC50 = 25.0 nM 7.6 In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... -
Tyrosine-protein kinase JAK2 IC50 = 25.0 nM 7.6 In Vitro JAK Kinase Assay: Compounds herein were tested for inhibitory activity ... -
Tyrosine-protein kinase JAK2 Kd = 26.0 nM 7.58 Binding affinity to recombinant human JAK2 kinase domain by fluorescence polariz... 38843875
Tyrosine-protein kinase JAK1 Kd = 51.0 nM 7.29 Binding affinity to recombinant human JAK1 kinase domain by fluorescence polariz... 38843875
Tyrosine-protein kinase JAK2 IC50 = 54.0 nM 7.27 Inhibition of recombinant human JAK2 assessed as inhibition of substrate phospho... 38843875
Tyrosine-protein kinase JAK2 IC50 = 63.0 nM 7.2 Inhibition of JAK2 (unknown origin) 32120325
Tyrosine-protein kinase JAK2 IC50 = 75.0 nM 7.12 In vitro JAK Kinase Assay: The catalytic domains of human JAK1 (a.a. 837-1142), ... -
Tyrosine-protein kinase JAK2 IC50 = 75.0 nM 7.12 In vitro JAK Kinase Assay: The catalytic domains of human JAK1 (a.a. 837-1142), ... -
Tyrosine-protein kinase JAK2 IC50 = 75.0 nM 7.12 In vitro JAK Kinase Assay: The catalytic domains of human JAK1 (a.a. 837-1142), ... -
Tyrosine-protein kinase receptor UFO IC50 = 300.0 nM 6.52 TAM Enzymatic Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM... -
Tyrosine-protein kinase Mer IC50 = 300.0 nM 6.52 TAM Enzymatic Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM... -
Tyrosine-protein kinase JAK3 Kd = 324.0 nM 6.49 Binding affinity to recombinant human JAK3 kinase domain by fluorescence polariz... 38843875
Non-receptor tyrosine-protein kinase TYK2 Kd = 385.0 nM 6.42 Binding affinity to recombinant human TYK2 kinase domain by fluorescence polariz... 38843875
Tyrosine-protein kinase JAK2 IC50 = 488.0 nM 6.31 Inhibition of JAK2-mediated erythropoietin-induced STAT5 phosphorylation in huma... 38843875

Literature References

PubMed DOI Target Context # Activities
32194562 10.3389/fimmu.2020.00344 Mus musculus 17
32194562 10.3389/fimmu.2020.00344 Tyrosine-protein kinase JAK1 9
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK2 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38843875 10.1021/acs.jmedchem.4c00197 Unchecked 4
32120325 10.1016/j.ejmech.2020.112155 Unchecked 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26351728 10.1021/acs.jmedchem.5b01263 Unchecked 2
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK1 2
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK3 2
38843875 10.1021/acs.jmedchem.4c00197 Non-receptor tyrosine-protein kinase TYK2 2
32120325 10.1016/j.ejmech.2020.112155 Non-receptor tyrosine-protein kinase TYK2 1
32194562 10.3389/fimmu.2020.00344 Tyrosine-protein kinase JAK3 1
37793326 10.1016/j.ejmech.2023.115848 Tyrosine-protein kinase JAK1 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK1 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK3 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK2 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine