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Compound Detail

CHEMBL4453646

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Clc1cccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453646
Phase Preclinical
Structure Type MOL
InChI Key BLANMJBSRXSIRK-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.2
MW (Da)
3.99
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.68
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 C13H10Cl2N6
MW 321.17
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.10

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 8.68 2.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.47 8.47 3.4 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.46 8.46 3.5 2
K562
CHEMBL385
 IC50 6.11 6.11 770.0 1
PC-3
CHEMBL390
 IC50 5.97 5.97 1080.0 1
HEL
CHEMBL613888
 IC50 5.97 5.97 1080.0 1
MCF7
CHEMBL387
 IC50 5.88 5.88 1330.0 1
MOLT-4
CHEMBL614177
 IC50 5.79 5.79 1610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK2 IC50 = 2.2 nM 8.66 Inhibition of human recombinant JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 27774135
Tyrosine-protein kinase JAK1 IC50 = 3.4 nM 8.47 Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK1 IC50 = 3.4 nM 8.47 Inhibition of human recombinant JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 27774135
Tyrosine-protein kinase JAK3 IC50 = 3.5 nM 8.46 Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK3 IC50 = 3.5 nM 8.46 Inhibition of human recombinant JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 27774135
K562 IC50 = 770.0 nM 6.11 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 27774135
PC-3 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 27774135
HEL IC50 = 1080.0 nM 5.97 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant after 4... 27774135
MCF7 IC50 = 1330.0 nM 5.88 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 27774135
MOLT-4 IC50 = 1610.0 nM 5.79 Antiproliferative activity against human MOLT4 cells after 48 hrs by MTT assay 27774135

Literature References

PubMed DOI Target Context # Activities
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK2 2
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK1 2
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK3 2
27774135 10.1021/acsmedchemlett.6b00247 HEL 2
27774135 10.1021/acsmedchemlett.6b00247 MCF7 1
27774135 10.1021/acsmedchemlett.6b00247 Non-receptor tyrosine-protein kinase TYK2 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 RAC-alpha serine/threonine-protein kinase 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
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK2 1
27774135 10.1021/acsmedchemlett.6b00247 PC-3 1
30901208 10.1021/acs.jmedchem.8b01597 Non-receptor tyrosine-protein kinase TYK2 1
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK3 1
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine