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Compound Detail

CHEMBL469648

VITTATINE
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O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469648
Name VITTATINE
Phase Preclinical
Structure Type MOL
InChI Key RPAORVSEYNOMBR-RLCCDNCMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
1.56
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO3
MW 271.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 2.42

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7300.0 nM 5.14 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F-32... 22910226

Literature References

PubMed DOI Target Context # Activities
15270564 10.1021/np030529k ADMET 5
15270564 10.1021/np030529k Macrophage 5
39229678 10.1021/acs.jnatprod.4c00825 MRC5 1
39229678 10.1021/acs.jnatprod.4c00825 SAOS-2 1
39229678 10.1021/acs.jnatprod.4c00825 MCF7 1
39229678 10.1021/acs.jnatprod.4c00825 HeLa 1
39229678 10.1021/acs.jnatprod.4c00825 A2780 1
39229678 10.1021/acs.jnatprod.4c00825 PANC-1 1
39229678 10.1021/acs.jnatprod.4c00825 HT-29 1
39229678 10.1021/acs.jnatprod.4c00825 A549 1
39229678 10.1021/acs.jnatprod.4c00825 MOLT-4 1
39229678 10.1021/acs.jnatprod.4c00825 Jurkat 1
29033234 10.1016/j.bmcl.2017.09.052 Staphylococcus aureus 1
29033234 10.1016/j.bmcl.2017.09.052 Escherichia coli 1
22910226 10.1016/j.bmc.2012.07.036 Plasmodium falciparum 1
22014547 10.1016/j.bmcl.2011.09.097 DNA topoisomerase 1 1
22014547 10.1016/j.bmcl.2011.09.097 DNA topoisomerase 2-alpha 1
22014547 10.1016/j.bmcl.2011.09.097 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine