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Compound Detail

CHEMBL558557

CAFTARIC ACID
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558557
Name CAFTARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key SWGKAHCIOQPKFW-JTNORFRNSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

312.2
MW (Da)
-0.45
ALogP
7
HBA
5
HBD
161.6
PSA (Ų)
0.27
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 C13H12O9
MW 312.23
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.36

Activity Summary

IC50 4 meas. best 5.22
EC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 4.97 6080.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.13 4.13 74000.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 4.09 4.09 80500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6080.0 nM 5.22 Inhibition of HIV NL4-3 recombinant histidine-tagged integrase strand transfer a... 20977258
Unchecked IC50 = 19100.0 nM 4.72 Inhibition of HIV NL4-3 recombinant histidine-tagged integrase 3'-end processing... 20977258
Proto-oncogene tyrosine-protein kinase Src IC50 = 74000.0 nM 4.13 Inhibition of c-SRC SH2 domain 19427202
Human immunodeficiency virus EC50 = 80500.0 nM 4.09 Antiviral activity against HIV LAI infected in human MT2 cells assessed as prote... 20977258

Literature References

PubMed DOI Target Context # Activities
29192771 10.1021/acs.jnatprod.7b00699 Unchecked 16
19427202 10.1016/j.bmcl.2009.04.083 Tyrosine-protein kinase Lck 2
19427202 10.1016/j.bmcl.2009.04.083 Proto-oncogene tyrosine-protein kinase Src 2
20977258 10.1021/jm1010594 MT2 2
20977258 10.1021/jm1010594 Unchecked 2
19427202 10.1016/j.bmcl.2009.04.083 Signal transducer and activator of transcription 1-alpha/beta 1
19427202 10.1016/j.bmcl.2009.04.083 Signal transducer and activator of transcription 3 1
19427202 10.1016/j.bmcl.2009.04.083 Signal transducer and activator of transcription 5B 1
20977258 10.1021/jm1010594 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine