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Compound Detail

CHEMBL1834925

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

Basic Information

ChEMBL ID CHEMBL1834925
Phase Preclinical
Structure Type MOL
InChI Key YTFZPOYAIOGSQT-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.76
ALogP
2
HBA
0
HBD
37.4
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 C12H10Br2ClNO2
MW 395.48
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.57

Activity Summary

IC50 4 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.6 5.6 2510.0 1
UACC-903
CHEMBL612446
 IC50 5.43 5.43 3740.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3810.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2510.0 nM 5.6 Cytotoxicity against human HT-29 cells after 48 hrs by MTS assay 21920762
UACC-903 IC50 = 3740.0 nM 5.43 Cytotoxicity against human UACC903 cells after 48 hrs by MTS assay 21920762
A549 IC50 = 3810.0 nM 5.42 Cytotoxicity against human A549 cells after 48 hrs by MTS assay 21920762
MCF7 IC50 = 14860.0 nM 4.83 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