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Compound Detail

CHEMBL3265032

ENTOSPLETINIB
🧪 Phase III
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🧪 Phase III
c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265032
Name ENTOSPLETINIB
Phase Phase III
Structure Type MOL
InChI Key XSMSNFMDVXXHGJ-UHFFFAOYSA-N

Known Names

Entospletinib GS-9973 SYK INHIBITOR GS-9973
15
Targets
36
Activities
2
Assay Types
11
PK Parameters
20
Publications
3
Known Names
9
Indications
1
Mechanisms

Molecular Properties

411.5
MW (Da)
3.85
ALogP
7
HBA
2
HBD
83.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Chemical Probe
USAN Stem -tinib
USAN Year 2015

Extended Properties

Molecular Formula C23H21N7O
MW 411.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.07

Mechanism of Action

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

Indications

Leukemia, Myeloid, Acute Leukemia, Lymphocytic, Chronic, B-Cell Lymphoma Lymphoma, Follicular Lymphoma, Large B-Cell, Diffuse Lymphoma, Mantle-Cell Lymphoma, Non-Hodgkin Neoplasms Precursor Cell Lymphoblastic Leukemia-Lymphoma

Activity Summary

IC50 26 meas. best 8.11
EC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 EC50 8.7 7.2917 2.0 6
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 8.11 7.2508 7.7 13
BaF3
CHEMBL614524
 IC50 7.5 6.375 32.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.84 6.84 143.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.52 6.52 303.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 6.49 6.49 327.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL2034798
 EC50 6.35 6.35 445.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 6.34 6.34 453.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.25 6.25 569.0 1
ADMET
CHEMBL612558
 IC50 6.24 6.24 582.0 1
Casein kinase 2
CHEMBL3832943
 IC50 6.22 6.22 604.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.1 6.1 801.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 6.08 6.08 842.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 6.07 6.07 857.0 1
Tyrosine-protein kinase SYK
CHEMBL4364
 EC50 5.72 5.72 1900.0 1
NCI-H1299
CHEMBL612255
 IC50 5.2 5.2 6260.0 1
Caco-2
CHEMBL614058
 IC50 5.16 5.16 6860.0 1
OVCAR-5
CHEMBL614214
 IC50 5.08 5.08 8300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.5 mL.min-1.kg-1 Rattus norvegicus
CL 13.33 mL.min-1.kg-1 Canis lupus familiaris
CL 6.833 mL.min-1.kg-1 Homo sapiens
CL 5.167 mL.min-1.kg-1 Homo sapiens
CL 5.167 mL.min-1.kg-1 Homo sapiens
F 67.0 % Rattus norvegicus
F 53.0 % Canis lupus familiaris
Fu 0.027 - Homo sapiens
T1/2 0.5833 hr Rattus norvegicus
T1/2 0.39 hr Canis lupus familiaris
T1/2 1.643 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK EC50 = 2.0 nM 8.7 Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(... 32292557
Tyrosine-protein kinase SYK IC50 = 7.7 nM 8.11 Inhibition of SYK (unknown origin) 37984216
Tyrosine-protein kinase SYK IC50 = 7.7 nM 8.11 Inhibition of full length Syk (unknown origin) using biotinylated peptide substr... 24779514
Tyrosine-protein kinase SYK IC50 = 10.3 nM 7.99 Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamm... 37423126
Tyrosine-protein kinase SYK IC50 = 11.0 nM 7.96 Inhibition of SYK (unknown origin) by Ambit kinase assay 37300915
Tyrosine-protein kinase SYK IC50 = 11.0 nM 7.96 Inhibition of SYK (unknown origin) 35033884
Tyrosine-protein kinase SYK IC50 = 16.5 nM 7.78 Inhibition of SYK (unknown origin) 37676858
Tyrosine-protein kinase SYK IC50 = 16.5 nM 7.78 Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in p... 32292557
Tyrosine-protein kinase SYK EC50 = 26.0 nM 7.58 Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decr... 24779514
BaF3 IC50 = 32.0 nM 7.5 Antiproliferative activity against mouse BaF3 cells harboring TEL/SYK incubated ... 38604095
Tyrosine-protein kinase SYK IC50 = 35.0 nM 7.46 Inhibition of SYK (unknown origin) 38604095
Tyrosine-protein kinase SYK EC50 = 41.0 nM 7.39 Inhibition of Syk in alphaIgM-stimulated human B cells assessed as cell prolifer... 24779514
Tyrosine-protein kinase SYK IC50 = 82.0 nM 7.09 Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubat... 32731189
Tyrosine-protein kinase SYK EC50 = 125.0 nM 6.9 Inhibition of Syk in alphaIgM-stimulated human B cells assessed as CD86 expressi... 24779514
Tyrosine-protein kinase JAK2 IC50 = 143.0 nM 6.84 Inhibition of JAK2 (unknown origin) 38604095
Tyrosine-protein kinase SYK IC50 = 147.0 nM 6.83 Inhibition of Syk in immune complex-stimulated human monocyte assessed as TNFalp... 24779514
Tyrosine-protein kinase SYK EC50 = 178.0 nM 6.75 Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1... 32292557
Receptor-type tyrosine-protein kinase FLT3 IC50 = 303.0 nM 6.52 Inhibition of FLT3 (unknown origin) 38604095
Receptor-type tyrosine-protein kinase FLT3 EC50 = 327.0 nM 6.49 Inhibition of Flt3 in human MV411 cells assessed as assessed as proliferation af... 24779514
Tyrosine-protein kinase SYK EC50 = 367.0 nM 6.43 Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole b... 24779514

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 344
- 10.6019/CHEMBL4689842 Fibroblast 344
- 10.6019/CHEMBL4689842 HEK-293T 338
24779514 10.1021/jm500228a Rattus norvegicus 20
24779514 10.1021/jm500228a Tyrosine-protein kinase SYK 7
24779514 10.1021/jm500228a Unchecked 6
32731189 10.1016/j.ejmech.2020.112636 Tyrosine-protein kinase BTK 5
24779514 10.1021/jm500228a Liver microsome 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
32292557 10.1021/acsmedchemlett.9b00621 Tyrosine-protein kinase SYK 4
32292557 10.1021/acsmedchemlett.9b00621 No relevant target 3
24779514 10.1021/jm500228a Molecular identity unknown 3
24779514 10.1021/jm500228a Canis familiaris 3
25633741 10.1021/jm5018863 Tyrosine-protein kinase SYK 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32731189 10.1016/j.ejmech.2020.112636 Tyrosine-protein kinase SYK 2
24779514 10.1021/jm500228a Caco-2 2
24779514 10.1021/jm500228a No relevant target 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2

Data from ChEMBL 36 via Core Engine