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Compound Detail

CHEMBL85206

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O=C1NC(c2ccc(Br)cc2)CN1S(=O)(=O)c1ccc2c(c1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85206
Phase Preclinical
Structure Type MOL
InChI Key NIDNZQQGRYSERB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
3.39
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.83
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 C18H17BrN2O3S
MW 421.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 4.49 4.49 32610.0 1
A549
CHEMBL392
 IC50 4.47 4.47 33920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 32610.0 nM 4.49 In vitro cytotoxic activity against human melanoma SK-MEL-2 cell line -
A549 IC50 = 33920.0 nM 4.47 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