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Compound Detail

CHEMBL3973901

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Cc1nc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c2c1-c1cccc(-n2cnc3ccccc3c2=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973901
Phase Preclinical
Structure Type MOL
InChI Key GTPUWISDBGFVHJ-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.03
ALogP
6
HBA
3
HBD
126.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H27N5O3
MW 517.59
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.35

Activity Summary

IC50 10 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.16 8.16 6.9 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.7 6.7 200.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 6.9 nM 8.16 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 6.9 nM 8.16 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 6.9 nM 8.16 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 6.9 nM 8.16 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 6.9 nM 8.16 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 200.0 nM 6.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Data from ChEMBL 36 via Core Engine