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Compound Detail

CHEMBL572497

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O=C1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572497
Phase Preclinical
Structure Type MOL
InChI Key HVPDCMMHMJQOAL-ARFHVFGLSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
0.96
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.77
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 C16H15NO4
MW 285.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.90

Activity Summary

IC50 2 meas. best 5.0
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dengue virus
CHEMBL613757
 EC50 6.4 6.4 400.0 1
A549
CHEMBL392
 IC50 5.0 5.0 9900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dengue virus EC50 = 400.0 nM 6.4 Antiviral activity against dengue virus 31128447
A549 IC50 = 9900.0 nM 5.0 Growth inhibition of proapoptotic stimuli-resistant human A549 cells after 72 hr... 19788245
Plasmodium falciparum IC50 = 14700.0 nM 4.83 Antiplasmodial activity against Plasmodium falciparum F32-Tanzania after 24 hrs 20627737

Literature References

PubMed DOI Target Context # Activities
19788245 10.1021/jm901031h NON-PROTEIN TARGET 3
22019045 10.1016/j.bmc.2011.09.051 NON-PROTEIN TARGET 2
29033234 10.1016/j.bmcl.2017.09.052 Flavobacterium columnare 2
19788245 10.1021/jm901031h A549 1
19788245 10.1021/jm901031h SK-MEL-28 1
19788245 10.1021/jm901031h B16-F10 1
20627737 10.1016/j.bmc.2010.05.023 Plasmodium falciparum 1
22019045 10.1016/j.bmc.2011.09.051 MCF7 1
22019045 10.1016/j.bmc.2011.09.051 B16-F10 1
22019045 10.1016/j.bmc.2011.09.051 T98G 1
22019045 10.1016/j.bmc.2011.09.051 A549 1
22019045 10.1016/j.bmc.2011.09.051 SK-MEL-28 1
22019045 10.1016/j.bmc.2011.09.051 PC-3 1
29033234 10.1016/j.bmcl.2017.09.052 Edwardsiella ictaluri 1
29033234 10.1016/j.bmcl.2017.09.052 Staphylococcus aureus 1
31128447 10.1016/j.ejmech.2019.05.010 Dengue virus 1

Data from ChEMBL 36 via Core Engine