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Compound Detail

CHEMBL313119

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Cc1ccc(C2CNC(=O)N2S(=O)(=O)c2ccc3c(c2)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313119
Phase Preclinical
Structure Type MOL
InChI Key GGYDXLJVHBAXNS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.94
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.92
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 C19H20N2O3S
MW 356.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 4.05 4.05 88630.0 1
A549
CHEMBL392
 IC50 4.04 4.04 90340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 88630.0 nM 4.05 In vitro cytotoxic activity against human melanoma SK-MEL-2 cell line -
A549 IC50 = 90340.0 nM 4.04 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