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Compound Detail

CHEMBL3263965

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COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263965
Phase Preclinical
Structure Type MOL
InChI Key JGBFZYXPJYFPPR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

680.8
MW (Da)
6.86
ALogP
9
HBA
1
HBD
93.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34F2N4O5S2
MW 680.80
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.73

Activity Summary

IC50 8 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.24 6.24 572.0 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.78 5.78 1664.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.55 5.55 2820.0 1
NCI-H1993
CHEMBL1075527
 IC50 5.4 5.4 4001.0 1
NCI-H1975
CHEMBL614348
 IC50 5.39 5.39 4100.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4361.0 1
Insulin receptor
CHEMBL1981
 IC50 4.93 4.93 11805.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 572.0 nM 6.24 Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substra... 24900830
Epidermal growth factor receptor IC50 = 578.0 nM 6.24 Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT pepti... 24900830
Hepatocyte growth factor receptor IC50 = 1664.0 nM 5.78 Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs... 24900830
NON-PROTEIN TARGET IC50 = 2820.0 nM 5.55 Cytotoxicity against human HCC827 cells after 48 hrs by MTT assay 24900830
NCI-H1993 IC50 = 4001.0 nM 5.4 Cytotoxicity against human NCI-H1993 cells after 48 hrs by MTT assay 24900830
NCI-H1975 IC50 = 4100.0 nM 5.39 Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay 24900830
A549 IC50 = 4361.0 nM 5.36 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 24900830
Insulin receptor IC50 = 11805.0 nM 4.93 Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled K... 24900830

Literature References

PubMed DOI Target Context # Activities
24900830 10.1021/ml4003309 Epidermal growth factor receptor 2
24900830 10.1021/ml4003309 Hepatocyte growth factor receptor 2
24900830 10.1021/ml4003309 Insulin receptor 1
24900830 10.1021/ml4003309 A549 1
24900830 10.1021/ml4003309 NON-PROTEIN TARGET 1
24900830 10.1021/ml4003309 NCI-H1975 1
24900830 10.1021/ml4003309 NCI-H1993 1
24900830 10.1021/ml4003309 ADMET 1

Data from ChEMBL 36 via Core Engine