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Compound Detail

CHEMBL4282506

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N#CCC(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282506
Phase Preclinical
Structure Type MOL
InChI Key WPPDHWSWHZDVQN-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
-0.61
ALogP
7
HBA
2
HBD
141.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5O5S
MW 377.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -2.22

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.64 7.3233 23.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.62 6.62 240.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 6.56 6.56 276.0 1
Unchecked
CHEMBL612545
 IC50 6.42 5.715 378.0 2
HepG2
CHEMBL395
 IC50 5.12 5.12 7530.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10270.0 1
MCF7
CHEMBL387
 IC50 4.56 4.56 27690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of EGFR in human HepG2 cells 30096580
Epidermal growth factor receptor IC50 = 33.8 nM 7.47 Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infec... 30096580
Epidermal growth factor receptor IC50 = 137.3 nM 6.86 Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expresse... 30096580
Receptor tyrosine-protein kinase erbB-2 IC50 = 240.0 nM 6.62 Inhibition of recombinant human GST-tagged HER2 (676-end) expressed in baculovir... 30096580
Vascular endothelial growth factor receptor IC50 = 276.0 nM 6.56 Inhibition of GST-tagged recombinant human VEGFR (789-end) expressed in baculovi... 30096580
Unchecked IC50 = 378.0 nM 6.42 Inhibition of recombinant human FGFR preincubated for 5 mins followed by ATP add... 30096580
HepG2 IC50 = 7530.0 nM 5.12 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 30096580
Unchecked IC50 = 9660.0 nM 5.01 Cytotoxicity against human Caco cells after 24 hrs by SRB assay 30096580
HCT-116 IC50 = 10270.0 nM 4.99 Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay 30096580
MCF7 IC50 = 27690.0 nM 4.56 Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay 30096580

Literature References

PubMed DOI Target Context # Activities
30096580 10.1016/j.ejmech.2018.06.061 HepG2 9
30096580 10.1016/j.ejmech.2018.06.061 Epidermal growth factor receptor 5
30096580 10.1016/j.ejmech.2018.06.061 Unchecked 2
30096580 10.1016/j.ejmech.2018.06.061 MCF7 1
30096580 10.1016/j.ejmech.2018.06.061 HCT-116 1
30096580 10.1016/j.ejmech.2018.06.061 WI-38 1
30096580 10.1016/j.ejmech.2018.06.061 Vascular endothelial growth factor receptor 1
30096580 10.1016/j.ejmech.2018.06.061 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine