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Compound Detail

CHEMBL1834922

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N#CSCCCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834922
Phase Preclinical
Structure Type MOL
InChI Key LPAOQUJEXBGMLM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.1
MW (Da)
3.35
ALogP
4
HBA
0
HBD
61.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8Br2N2O2S
MW 404.08
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UACC-903
CHEMBL612446
 IC50 5.54 5.54 2890.0 1
HT-29
CHEMBL384
 IC50 5.49 5.49 3240.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3530.0 1
MCF7
CHEMBL387
 IC50 5.01 5.01 9780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UACC-903 IC50 = 2890.0 nM 5.54 Cytotoxicity against human UACC903 cells after 48 hrs by MTS assay 21920762
HT-29 IC50 = 3240.0 nM 5.49 Cytotoxicity against human HT-29 cells after 48 hrs by MTS assay 21920762
A549 IC50 = 3530.0 nM 5.45 Cytotoxicity against human A549 cells after 48 hrs by MTS assay 21920762
MCF7 IC50 = 9780.0 nM 5.01 Cytotoxicity against human MCF7 cells after 48 hrs by MTS assay 21920762

Literature References

PubMed DOI Target Context # Activities
21920762 10.1016/j.bmc.2011.08.044 HT-29 1
21920762 10.1016/j.bmc.2011.08.044 MCF7 1
21920762 10.1016/j.bmc.2011.08.044 A549 1
21920762 10.1016/j.bmc.2011.08.044 UACC-903 1

Data from ChEMBL 36 via Core Engine