Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2017171

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCc1cc(Br)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017171
Phase Preclinical
Structure Type MOL
InChI Key YTTQAFLXAUBCGX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
5.29
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.71
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19BrO2
MW 359.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.72

Activity Summary

IC50 8 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.98 5.87 1040.0 2
UACC-903
CHEMBL612446
 IC50 5.89 5.71 1290.0 2
HT-29
CHEMBL384
 IC50 5.73 5.565 1870.0 2
RAW264.7
CHEMBL612557
 IC50 4.55 4.515 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1040.0 nM 5.98 Cytotoxicity against human A549 cells after 72 hrs by MTS assay 22533983
UACC-903 IC50 = 1290.0 nM 5.89 Cytotoxicity against human UACC-903 cells after 72 hrs by MTS assay 22533983
A549 IC50 = 1730.0 nM 5.76 Cytotoxicity against human A549 cells after 24 hrs by MTS assay 22533983
HT-29 IC50 = 1870.0 nM 5.73 Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay 22533983
UACC-903 IC50 = 2980.0 nM 5.53 Cytotoxicity against human UACC-903 cells after 24 hrs by MTS assay 22533983
HT-29 IC50 = 3990.0 nM 5.4 Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay 22533983
RAW264.7 IC50 = 28000.0 nM 4.55 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 22494844
RAW264.7 IC50 = 33000.0 nM 4.48 Cytotoxicity against mouse RAW264.7 cells assessed as cell viability by propidiu... 22494844

Literature References

PubMed DOI Target Context # Activities
22533983 10.1016/j.bmc.2012.03.062 A549 22
22533983 10.1016/j.bmc.2012.03.062 UACC-903 5
22533983 10.1016/j.bmc.2012.03.062 HT-29 5
22494844 10.1016/j.bmc.2012.03.028 Prostaglandin G/H synthase 2 2
22494844 10.1016/j.bmc.2012.03.028 RAW264.7 2
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1

Data from ChEMBL 36 via Core Engine