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Compound Detail

CHEMBL87675

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O=C1NC(c2ccccc2)CN1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87675
Phase Preclinical
Structure Type MOL
InChI Key LYOYCUZBUDUWAZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.8
MW (Da)
2.80
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClN2O3S
MW 336.80
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 5.84 5.84 1430.0 1
A549
CHEMBL392
 IC50 5.02 5.02 9470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 1430.0 nM 5.84 In vitro cytotoxic activity against human melanoma SK-MEL-2 cell line -
A549 IC50 = 9470.0 nM 5.02 In vitro cytotoxic activity against human lung carcinoma A549 cell line -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00463-5 A549 1
- 10.1016/0960-894X(96)00463-5 SK-MEL-2 1

Data from ChEMBL 36 via Core Engine