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Compound Detail

CHEMBL218105

BOROPINIC ACID
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COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218105
Name BOROPINIC ACID
Phase Preclinical
Structure Type MOL
InChI Key DFEYQZMFSVQTGR-FNORWQNLSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
3.14
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H18O4
MW 262.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.87

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6100.0 1
BT-549
CHEMBL614072
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 29144746
Unchecked IC50 = 6100.0 nM 5.21 Antiproliferative activity against mouse mammary carcinoma cell after 24 hrs by ... 29144746
BT-549 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human BT549 cells after 24 hrs by MTT assay 29144746

Literature References

PubMed DOI Target Context # Activities
22472691 10.1016/j.bmcl.2012.03.057 Bile acid receptor 8
19679472 10.1016/j.bmcl.2009.07.110 Mus musculus 5
11076549 10.1021/np0000318 Unchecked 4
11076549 10.1021/np0000318 Raji 4
21167711 10.1016/j.bmcl.2010.11.107 Mus musculus 4
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
29144746 10.1021/acs.jnatprod.7b00853 BT-549 2
29144746 10.1021/acs.jnatprod.7b00853 MDA-MB-231 2
29144746 10.1021/acs.jnatprod.7b00853 Unchecked 2
29144746 10.1021/acs.jnatprod.7b00853 MCF7 2
23566521 10.1016/j.bmcl.2013.03.050 RAW264.7 2
28525281 10.1021/acs.jnatprod.7b00173 Aryl hydrocarbon receptor 2
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21843935 10.1016/j.bmcl.2011.07.040 Prostaglandin G/H synthase 1 1
21843935 10.1016/j.bmcl.2011.07.040 NON-PROTEIN TARGET 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1
16945527 10.1016/j.bmcl.2006.08.043 Helicobacter pylori 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 A549 1
17314046 10.1016/j.bmcl.2007.01.097 Unchecked 1

Data from ChEMBL 36 via Core Engine