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Compound Detail

CHEMBL4286552

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FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286552
Phase Preclinical
Structure Type MOL
InChI Key MVPOOCKKUMCADO-LIMNOBDPSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

416.2
MW (Da)
6.58
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10Cl2F3N3S
MW 416.25
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.20

Activity Summary

IC50 5 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.37 5.37 4230.0 1
NCI-H292
CHEMBL614733
 IC50 5.18 5.18 6570.0 1
HEp-2
CHEMBL614735
 IC50 4.98 4.98 10380.0 1
HT-29
CHEMBL384
 IC50 4.91 4.91 12210.0 1
PBMC
CHEMBL613107
 IC50 4.18 4.18 65560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4230.0 nM 5.37 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
NCI-H292 IC50 = 6570.0 nM 5.18 Cytotoxicity against human NCI-H292 cells assessed as inhibition of cell viabili... 29329071
HEp-2 IC50 = 10380.0 nM 4.98 Cytotoxicity against human Hep2 cells assessed as inhibition of cell viability a... 29329071
HT-29 IC50 = 12210.0 nM 4.91 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 29329071
PBMC IC50 = 65560.0 nM 4.18 Cytotoxicity against human PBMC cells assessed as inhibition of cell viability a... 29329071

Literature References

PubMed DOI Target Context # Activities
29329071 10.1016/j.ejmech.2017.12.040 NCI-H292 2
29329071 10.1016/j.ejmech.2017.12.040 HEp-2 2
29329071 10.1016/j.ejmech.2017.12.040 HT-29 2
29329071 10.1016/j.ejmech.2017.12.040 HL-60 2
29329071 10.1016/j.ejmech.2017.12.040 K562 2
29329071 10.1016/j.ejmech.2017.12.040 Erythrocyte 1
29329071 10.1016/j.ejmech.2017.12.040 PBMC 1

Data from ChEMBL 36 via Core Engine