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Compound Detail

CHEMBL286933

PROANTHOCYANIDIN A2
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Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286933
Name PROANTHOCYANIDIN A2
Phase Preclinical
Structure Type MOL
InChI Key NSEWTSAADLNHNH-LSBOWGMISA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

576.5
MW (Da)
2.79
ALogP
12
HBA
9
HBD
209.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H24O12
MW 576.51
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 2.15

Activity Summary

IC50 3 meas. best 4.94
EC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 5.16 5.16 6900.0 1
Staphylococcus epidermidis
CHEMBL353
 EC50 5.12 5.12 7600.0 1
Molecular identity unknown
CHEMBL612546
 IC50 4.94 4.94 11600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 6900.0 nM 5.16 Antibacterial activity against Staphylococcus aureus ATCC 6538P assessed as inhi... 22182580
Staphylococcus epidermidis EC50 = 7600.0 nM 5.12 Antibacterial activity against Staphylococcus epidermidis ATCC 35984 assessed as... 22182580
Molecular identity unknown IC50 = 11600.0 nM 4.94 Modulation of classical complement pathway system assessed as hemoglobin release... 10425115
NON-PROTEIN TARGET IC50 = 17800.0 nM 4.75 Antioxidant activity assessed as superoxide radical anion scavenging activity 10425115

Literature References

PubMed DOI Target Context # Activities
22182580 10.1016/j.bmc.2011.11.052 Staphylococcus aureus 6
22182580 10.1016/j.bmc.2011.11.052 Staphylococcus epidermidis 6
11000024 10.1021/np000128u Escherichia coli 5
- 10.1016/S0960-894X(00)80422-9 Human immunodeficiency virus 1 3
28368593 10.1021/acs.jnatprod.6b00915 Lactoperoxidase 3
10425115 10.1021/np980481o Molecular identity unknown 2
10425115 10.1021/np980481o Streptococcus pyogenes 2
10425115 10.1021/np980481o Candida albicans 2
10425115 10.1021/np980481o Staphylococcus aureus 2
10425115 10.1021/np980481o Mycolicibacterium fortuitum 2
10425115 10.1021/np980481o Enterobacter cloacae 2
10425115 10.1021/np980481o Salmonella paratyphi 2
10425115 10.1021/np980481o Pseudomonas aeruginosa 2
10425115 10.1021/np980481o Escherichia coli 2
24749980 10.1021/np400781y Escherichia coli 2
10691716 10.1021/np9902441 Protease 2
1431932 10.1021/np50086a002 KB 1
1431932 10.1021/np50086a002 A549 1
1431932 10.1021/np50086a002 TE-671 1
- 10.1016/S0960-894X(00)80422-9 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine