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Compound Detail

CHEMBL4279709

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FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279709
Phase Preclinical
Structure Type MOL
InChI Key ZEZAMPDWKFNFFT-LIMNOBDPSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
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 -2.21

Activity Summary

IC50 8 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 5.26 5.26 5480.0 1
K562
CHEMBL385
 IC50 5.26 5.005 5480.0 2
HEp-2
CHEMBL614735
 IC50 5.12 5.12 7650.0 1
NCI-H292
CHEMBL614733
 IC50 4.98 4.98 10410.0 1
HT-29
CHEMBL384
 IC50 4.95 4.95 11150.0 1
HL-60
CHEMBL383
 IC50 4.75 4.75 17800.0 1
PBMC
CHEMBL613107
 IC50 4.37 4.37 43030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 5480.0 nM 5.26 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
Epidermal growth factor receptor IC50 = 5480.0 nM 5.26 Inhibition of EGFR (unknown origin) 31926469
HEp-2 IC50 = 7650.0 nM 5.12 Cytotoxicity against human Hep2 cells assessed as inhibition of cell viability a... 29329071
NCI-H292 IC50 = 10410.0 nM 4.98 Cytotoxicity against human NCI-H292 cells assessed as inhibition of cell viabili... 29329071
HT-29 IC50 = 11150.0 nM 4.95 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 29329071
HL-60 IC50 = 17800.0 nM 4.75 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
K562 IC50 = 17780.0 nM 4.75 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
PBMC IC50 = 43030.0 nM 4.37 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 K562 15
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 Erythrocyte 1
29329071 10.1016/j.ejmech.2017.12.040 PBMC 1
29329071 10.1016/j.ejmech.2017.12.040 Unchecked 1
31926469 10.1016/j.ejmech.2019.112016 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine