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Compound Detail

CHEMBL4449820

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NC(=O)c1sccc1Nc1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2nncc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449820
Phase Preclinical
Structure Type MOL
InChI Key WRKVGUHSZNDNMT-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
3.85
ALogP
8
HBA
4
HBD
130.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F3N7O2S
MW 435.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.83

Activity Summary

EC50 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 EC50 8.3 8.3 5.0 1
B-ALL
CHEMBL4483287
 EC50 5.5 5.165 3140.0 2
UoC-B1
CHEMBL4513133
 EC50 4.89 4.89 12910.0 1
KOPN-8
CHEMBL4296456
 EC50 4.88 4.88 13120.0 1
BJ
CHEMBL614358
 EC50 4.77 4.77 16965.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 EC50 = 5.0 nM 8.3 Antiproliferative activity against human NALM6 assessed as reduction in cell via... 30611980
B-ALL EC50 = 3140.0 nM 5.5 Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... 30611980
UoC-B1 EC50 = 12910.0 nM 4.89 Antiproliferative activity against human UOCB1 assessed as reduction in cell via... 30611980
KOPN-8 EC50 = 13120.0 nM 4.88 Antiproliferative activity against human KOPN8 assessed as reduction in cell via... 30611980
B-ALL EC50 = 14620.0 nM 4.83 Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... 30611980
BJ EC50 = 16965.5 nM 4.77 Antiproliferative activity against human BJ assessed as cell viability after 72 ... 30611980

Literature References

PubMed DOI Target Context # Activities
30611980 10.1016/j.ejmech.2018.12.059 B-ALL 2
30611980 10.1016/j.ejmech.2018.12.059 NALM-6 1
30611980 10.1016/j.ejmech.2018.12.059 UoC-B1 1
30611980 10.1016/j.ejmech.2018.12.059 KOPN-8 1
30611980 10.1016/j.ejmech.2018.12.059 SUP-B15 1
30611980 10.1016/j.ejmech.2018.12.059 MV4-11 1
30611980 10.1016/j.ejmech.2018.12.059 K562 1
30611980 10.1016/j.ejmech.2018.12.059 Unchecked 1
30611980 10.1016/j.ejmech.2018.12.059 BJ 1

Data from ChEMBL 36 via Core Engine