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Compound Detail

CHEMBL1782692

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NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782692
Phase Preclinical
Structure Type MOL
InChI Key FFTSFVUSBPOJKD-UHFFFAOYSA-N

Known Names

NSCD-753448/1
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

385.4
MW (Da)
2.43
ALogP
5
HBA
3
HBD
131.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O5S
MW 385.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.93

Activity Summary

IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.51 7.51 31.2 1
Tubulin
CHEMBL2095182
 IC50 6.96 6.96 108.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 31.2 nM 7.51 Inhibition of EGFR (unknown origin) by microplate reader 35311289
Tubulin IC50 = 108.4 nM 6.96 Inhibition of tubulin polymerization (unknown origin) 35311289

Literature References

PubMed DOI Target Context # Activities
21458891 10.1016/j.ejmech.2011.03.015 NON-PROTEIN TARGET 2
21458891 10.1016/j.ejmech.2011.03.015 NCI-H23 1
35311289 10.1021/acs.jmedchem.1c01714 Tubulin 1
21458891 10.1016/j.ejmech.2011.03.015 KM12 1
21458891 10.1016/j.ejmech.2011.03.015 HT-29 1
21458891 10.1016/j.ejmech.2011.03.015 HCT-15 1
21458891 10.1016/j.ejmech.2011.03.015 HCT-116 1
21458891 10.1016/j.ejmech.2011.03.015 HCC 2998 1
21458891 10.1016/j.ejmech.2011.03.015 COLO 205 1
21458891 10.1016/j.ejmech.2011.03.015 NCI-H522 1
21458891 10.1016/j.ejmech.2011.03.015 NCI-H460 1
21458891 10.1016/j.ejmech.2011.03.015 NCI-H322M 1
21458891 10.1016/j.ejmech.2011.03.015 CCRF-CEM 1
21458891 10.1016/j.ejmech.2011.03.015 NCI-H226 1
21458891 10.1016/j.ejmech.2011.03.015 HOP-62 1
21458891 10.1016/j.ejmech.2011.03.015 EKVX 1
21458891 10.1016/j.ejmech.2011.03.015 A549 1
21458891 10.1016/j.ejmech.2011.03.015 SR 1
21458891 10.1016/j.ejmech.2011.03.015 MOLT-4 1
21458891 10.1016/j.ejmech.2011.03.015 K562 1

Data from ChEMBL 36 via Core Engine