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Compound Detail

CHEMBL480882

SIMALIKALACTONE D
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CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]32[C@@H]14
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480882
Name SIMALIKALACTONE D
Phase Preclinical
Structure Type MOL
InChI Key OKIKYYZNNZCZRX-ZPUVFWQWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
0.53
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H34O9
MW 478.54
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.76

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.0 9.0 1.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiplasmodial activity against Plasmodium falciparum FcB1/Columbia assessed as ... 19667291
HL-60 IC50 = 200.0 nM 6.7 Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... 11754601

Literature References

PubMed DOI Target Context # Activities
15165136 10.1021/np030524n Unchecked 7
19667291 10.1128/aac.00951-09 Plasmodium falciparum 4
15165136 10.1021/np030524n HeLa 4
11754601 10.1021/np010212p HL-60 3
15165136 10.1021/np030524n Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 2
8289064 10.1021/np50101a014 Plasmodium falciparum 2
15165136 10.1021/np030524n RAW264.7 2
15165136 10.1021/np030524n Leishmania donovani 2
15165136 10.1021/np030524n Plasmodium falciparum 2
15165136 10.1021/np030524n KB 1
15165136 10.1021/np030524n BT-549 1
15165136 10.1021/np030524n SK-OV-3 1
15165136 10.1021/np030524n SK-MEL 1
15165136 10.1021/np030524n HL-60 1
15165136 10.1021/np030524n CHO 1
15165136 10.1021/np030524n Vero 1
11141127 10.1021/np000260u KB 1
11141127 10.1021/np000260u A549 1
11141127 10.1021/np000260u HCT-8 1
- 10.1007/s00044-011-9767-1 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine