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Compound Detail

CHEMBL4439885

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Fc1ccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439885
Phase Preclinical
Structure Type MOL
InChI Key ILRZLFWBVIZOMP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

304.7
MW (Da)
3.48
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.69
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 C13H10ClFN6
MW 304.72
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.16

Activity Summary

IC50 5 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.99 5.99 1030.0 1
HEL
CHEMBL613888
 IC50 5.93 5.93 1180.0 1
K562
CHEMBL385
 IC50 5.73 5.73 1860.0 1
MCF7
CHEMBL387
 IC50 5.73 5.73 1870.0 1
MOLT-4
CHEMBL614177
 IC50 5.48 5.48 3280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 27774135
HEL IC50 = 1180.0 nM 5.93 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant after 4... 27774135
MCF7 IC50 = 1870.0 nM 5.73 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 27774135
K562 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 27774135
MOLT-4 IC50 = 3280.0 nM 5.48 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 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