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Compound Detail

CHEMBL4448847

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c1ccc(Nc2nc(Nc3cn[nH]c3)nc3[nH]ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448847
Phase Preclinical
Structure Type MOL
InChI Key RQGUXGVYHZNCNK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
3.17
ALogP
5
HBA
4
HBD
94.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N7
MW 291.32
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 6.46 6.46 350.0 1
K562
CHEMBL385
 IC50 6.43 6.43 370.0 1
PC-3
CHEMBL390
 IC50 5.35 5.35 4470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 350.0 nM 6.46 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant after 4... 27774135
K562 IC50 = 370.0 nM 6.43 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 27774135
PC-3 IC50 = 4470.0 nM 5.35 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 27774135

Literature References

PubMed DOI Target Context # Activities
27774135 10.1021/acsmedchemlett.6b00247 Unchecked 6
27774135 10.1021/acsmedchemlett.6b00247 HEL 2
27774135 10.1021/acsmedchemlett.6b00247 RAC-alpha serine/threonine-protein kinase 1
27774135 10.1021/acsmedchemlett.6b00247 RAF proto-oncogene serine/threonine-protein kinase 1
27774135 10.1021/acsmedchemlett.6b00247 Platelet-derived growth factor receptor alpha 1
27774135 10.1021/acsmedchemlett.6b00247 Vascular endothelial growth factor receptor 2 1
27774135 10.1021/acsmedchemlett.6b00247 Receptor-type tyrosine-protein kinase FLT3 1
27774135 10.1021/acsmedchemlett.6b00247 Focal adhesion kinase 1 1
27774135 10.1021/acsmedchemlett.6b00247 Epidermal growth factor receptor 1
27774135 10.1021/acsmedchemlett.6b00247 Hepatocyte growth factor receptor 1
27774135 10.1021/acsmedchemlett.6b00247 Mast/stem cell growth factor receptor Kit 1
27774135 10.1021/acsmedchemlett.6b00247 Cyclin-dependent kinase 4 1
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK3 1
27774135 10.1021/acsmedchemlett.6b00247 ALK tyrosine kinase receptor 1
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase ABL1 1
27774135 10.1021/acsmedchemlett.6b00247 MOLT-4 1
27774135 10.1021/acsmedchemlett.6b00247 K562 1
27774135 10.1021/acsmedchemlett.6b00247 MCF7 1
27774135 10.1021/acsmedchemlett.6b00247 PC-3 1
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine