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Compound Detail

CHEMBL1834921

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O=C1C(=O)N(CCCCl)c2c(Br)cc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834921
Phase Preclinical
Structure Type MOL
InChI Key XCQBYTNIOWJSJY-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.37
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.59
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 C11H8Br2ClNO2
MW 381.45
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.59 5.59 2570.0 1
A549
CHEMBL392
 IC50 5.28 5.28 5270.0 1
UACC-903
CHEMBL612446
 IC50 5.07 5.07 8570.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2570.0 nM 5.59 Cytotoxicity against human HT-29 cells after 48 hrs by MTS assay 21920762
A549 IC50 = 5270.0 nM 5.28 Cytotoxicity against human A549 cells after 48 hrs by MTS assay 21920762
UACC-903 IC50 = 8570.0 nM 5.07 Cytotoxicity against human UACC903 cells after 48 hrs by MTS assay 21920762
MCF7 IC50 = 21510.0 nM 4.67 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