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Compound Detail

CHEMBL1898589

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NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1898589
Phase Preclinical
Structure Type MOL
InChI Key WFSIMDXRURSONJ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

231.9
MW (Da)
2.69
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H2Cl4N2
MW 231.90
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness -0.46

Activity Summary

IC50 10 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DEP domain-containing mTOR-interacting protein
CHEMBL4105866
 IC50 5.89 5.89 1300.0 1
RPMI-8226
CHEMBL614882
 IC50 5.89 5.89 1300.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.84 5.84 1450.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.7 5.7 1990.0 1
MM1.S
CHEMBL4296471
 IC50 5.52 5.52 3000.0 2
OPM-2
CHEMBL2366353
 IC50 5.4 5.4 4000.0 1
PBL
CHEMBL614233
 IC50 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 1300.0 nM 5.89 Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay 28916338
RPMI-8226 IC50 = 1300.0 nM 5.89 Cytotoxicity in human RPMI8226 cells incubated for 48 hrs by MTT assay -
DEP domain-containing mTOR-interacting protein IC50 = 1300.0 nM 5.89 Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1450.0 nM 5.84 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 1990.0 nM 5.7 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
MM1.S IC50 = 3000.0 nM 5.52 Cytotoxicity against human MM1S cells after 48 hrs by MTT assay 28916338
MM1.S IC50 = 3000.0 nM 5.52 Cytotoxicity in human MM1S cells incubated for 48 hrs by MTT assay -
OPM-2 IC50 = 4000.0 nM 5.4 Cytotoxicity in human OPM2 cells incubated for 48 hrs by MTT assay -
PBL IC50 = 20000.0 nM 4.7 Cytotoxicity against PBL (unknown origin) after 48 hrs by MTT assay 28916338
PBL IC50 = 20000.0 nM 4.7 Cytotoxicity in human PBL cells incubated for 48 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
28916338 10.1016/j.bmcl.2017.09.002 DEP domain-containing mTOR-interacting protein 5
28916338 10.1016/j.bmcl.2017.09.002 RPMI-8226 2
28916338 10.1016/j.bmcl.2017.09.002 Unchecked 1
28916338 10.1016/j.bmcl.2017.09.002 PBL 1
28916338 10.1016/j.bmcl.2017.09.002 MM1.S 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine