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Compound Detail

CHEMBL411892

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Cc1ccc(C2CN(S(=O)(=O)c3ccc4c(c3)CCC4)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411892
Phase Preclinical
Structure Type MOL
InChI Key LAYGXHFCFCWFSK-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 -1.03

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 4.14 4.14 72500.0 1
A549
CHEMBL392
 IC50 4.0 4.0 99230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 72500.0 nM 4.14 In vitro cytotoxic activity against human melanoma SK-MEL-2 cell line -
A549 IC50 = 99230.0 nM 4.0 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