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Compound Detail

CHEMBL421115

PODOCARIC ACID
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C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421115
Name PODOCARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key VJILEYKNALCDDV-OIISXLGYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
3.49
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H22O3
MW 274.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 2.29

Activity Summary

EC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 18200.0 nM 4.74 Antiviral activity against oseltamivir/amantadine-resistant Influenza A virus (A... 25815159

Literature References

PubMed DOI Target Context # Activities
12951096 10.1016/s0960-894x(03)00669-3 ADMET 4
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-alpha 4
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-beta 4
16124770 10.1021/np050182g Oxysterols receptor LXR-alpha 2
16124770 10.1021/np050182g Oxysterols receptor LXR-beta 2
25815159 10.1021/ml500533x Influenza A virus 2
35477062 10.1016/j.bmc.2022.116762 Cryptococcus neoformans 1
35477062 10.1016/j.bmc.2022.116762 Candida albicans 1
35477062 10.1016/j.bmc.2022.116762 Acinetobacter baumannii 1
35477062 10.1016/j.bmc.2022.116762 Staphylococcus aureus 1
35477062 10.1016/j.bmc.2022.116762 Pseudomonas aeruginosa 1
35477062 10.1016/j.bmc.2022.116762 Escherichia coli 1
35477062 10.1016/j.bmc.2022.116762 Klebsiella pneumoniae 1
29043803 10.1021/acs.jnatprod.6b01052 HL 1
25815159 10.1021/ml500533x MDCK 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
18789683 10.1016/j.bmcl.2008.08.081 Calcium-activated potassium channel subunit alpha-1 1
10465550 10.1016/s0960-894x(99)00380-7 Homo sapiens 1
10465550 10.1016/s0960-894x(99)00380-7 Pyruvate dehydrogenase kinase 1

Data from ChEMBL 36 via Core Engine