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Compound Detail

CHEMBL4459309

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Clc1ccccc1Nc1nc(Nc2cn[nH]c2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459309
Phase Preclinical
Structure Type MOL
InChI Key RTVORAGTSNSFPY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
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 -2.09

Activity Summary

IC50 5 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
PC-3
CHEMBL390
 IC50 5.95 5.95 1130.0 1
HEL
CHEMBL613888
 IC50 5.91 5.91 1240.0 1
MOLT-4
CHEMBL614177
 IC50 5.9 5.9 1260.0 1
K562
CHEMBL385
 IC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 27774135
PC-3 IC50 = 1130.0 nM 5.95 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 27774135
HEL IC50 = 1240.0 nM 5.91 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant after 4... 27774135
MOLT-4 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human MOLT4 cells after 48 hrs by MTT assay 27774135
K562 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 27774135

Literature References

PubMed DOI Target Context # Activities
27774135 10.1021/acsmedchemlett.6b00247 HEL 2
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK3 1
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK2 1
27774135 10.1021/acsmedchemlett.6b00247 Tyrosine-protein kinase JAK1 1
27774135 10.1021/acsmedchemlett.6b00247 PC-3 1
27774135 10.1021/acsmedchemlett.6b00247 MCF7 1
27774135 10.1021/acsmedchemlett.6b00247 K562 1
27774135 10.1021/acsmedchemlett.6b00247 MOLT-4 1

Data from ChEMBL 36 via Core Engine