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Compound Detail

CHEMBL3928935

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc(O)ccc2n3C)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928935
Phase Preclinical
Structure Type MOL
InChI Key UIBOLFBURIUMEU-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.52
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 C20H19N3O5S
MW 413.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-140
CHEMBL1075484
 IC50 8.0 8.0 10.0 1
KYSE-410
CHEMBL1075487
 IC50 8.0 8.0 10.0 1
KYSE-30
CHEMBL4513130
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
KYSE-510
CHEMBL613868
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.02 6.37 96.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-510 IC50 = 10.0 nM 8.0 Antiproliferative activity against human KYSE-510 cells assessed as cell growth ... 34838335
Unchecked IC50 = 10.0 nM 8.0 Antiproliferative activity against human KYSE-170 cells assessed as cell growth ... 34838335
KYSE-410 IC50 = 10.0 nM 8.0 Antiproliferative activity against human KYSE-410 cells assessed as cell growth ... 34838335
KYSE-30 IC50 = 10.0 nM 8.0 Antiproliferative activity against human KYSE-30 cells assessed as cell growth i... 34838335
KYSE-140 IC50 = 10.0 nM 8.0 Antiproliferative activity against human KYSE-140 cells assessed as cell growth ... 34838335
NON-PROTEIN TARGET IC50 = 96.0 nM 7.02 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... 27919655
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27919655
NON-PROTEIN TARGET IC50 = 1830.0 nM 5.74 Antiproliferative activity against human Bel7402 assessed as reduction in cell v... 27919655

Literature References

PubMed DOI Target Context # Activities
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 4
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2
34838335 10.1016/j.ejmech.2021.113999 KYSE-510 1
34838335 10.1016/j.ejmech.2021.113999 Unchecked 1
34838335 10.1016/j.ejmech.2021.113999 KYSE-410 1
34838335 10.1016/j.ejmech.2021.113999 KYSE-30 1
34838335 10.1016/j.ejmech.2021.113999 KYSE-140 1

Data from ChEMBL 36 via Core Engine