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Compound Detail

CHEMBL457641

PALMARUMYCIN CP17
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O=C1CCC2(Oc3cccc4cccc(c34)O2)c2c(O)ccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457641
Name PALMARUMYCIN CP17
Phase Preclinical
Structure Type MOL
InChI Key CDNGGUFYOISKCW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
3.85
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.61
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 C20H14O5
MW 334.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.45

Activity Summary

IC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.87 5.87 1340.0 1
Ramos
CHEMBL614629
 IC50 4.48 4.48 33100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 1340.0 nM 5.87 Antileishmanial activity against Leishmania donovani LD-1S/MHOM/SD/00-strain 1S ... 19007286
Ramos IC50 = 33100.0 nM 4.48 Cytotoxicity against human Ramos cells assessed as decrease in cell viability af... 28274675

Literature References

PubMed DOI Target Context # Activities
25237727 10.1021/np400988a NON-PROTEIN TARGET 3
25237727 10.1021/np400988a Ralstonia solanacearum 1
28274675 10.1016/j.bmc.2017.02.054 NCI-H1975 1
28274675 10.1016/j.bmc.2017.02.054 Ramos 1
25237727 10.1021/np400988a A2780 1
25237727 10.1021/np400988a A549 1
25237727 10.1021/np400988a Pyricularia oryzae 1
25237727 10.1021/np400988a Xanthomonas vesicatoria 1
25237727 10.1021/np400988a Pseudomonas 1
19007286 10.1021/np800472q Leishmania donovani 1
25237727 10.1021/np400988a Staphylococcus haemolyticus 1
25237727 10.1021/np400988a Agrobacterium tumefaciens 1
25237727 10.1021/np400988a Bacillus subtilis 1
19007286 10.1021/np800472q Plasmodium falciparum 1
19007286 10.1021/np800472q ADMET 1
19007286 10.1021/np800472q Vero 1
19007286 10.1021/np800472q Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine