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Compound Detail

CHEMBL575533

AMARBELLISINE
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COC1=C[C@@H]2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575533
Name AMARBELLISINE
Phase Preclinical
Structure Type MOL
InChI Key FKVRMQNEWFZVGO-VHYHWGNDSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
1.61
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO4
MW 301.34
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.95

Activity Summary

IC50 13 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.17 5.1317 6700.0 6
B16-F10
CHEMBL612656
 IC50 5.17 5.17 6700.0 2
A549
CHEMBL392
 IC50 5.14 5.14 7200.0 2
SK-MEL
CHEMBL614914
 IC50 5.08 5.08 8300.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.08 5.08 8300.0 1
ADMET
CHEMBL612558
 IC50 4.01 4.01 97600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6700.0 nM 5.17 Growth inhibition of proapoptotic stimuli-resistant human OE21 cells after 72 hr... 19788245
B16-F10 IC50 = 6700.0 nM 5.17 Growth inhibition of proapoptotic stimuli-sensitive mouse B16F10 cells after 72 ... 19788245
NON-PROTEIN TARGET IC50 = 6700.0 nM 5.17 Cytotoxicity against human OE21 cells after 72 hrs by MTT colorimetric assay 20550100
B16-F10 IC50 = 6700.0 nM 5.17 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT colorimetric assay 20550100
A549 IC50 = 7200.0 nM 5.14 Growth inhibition of proapoptotic stimuli-resistant human A549 cells after 72 hr... 19788245
NON-PROTEIN TARGET IC50 = 7300.0 nM 5.14 Growth inhibition of proapoptotic stimuli-resistant human U373 cells after 72 hr... 19788245
A549 IC50 = 7200.0 nM 5.14 Cytotoxicity against human A549 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Cytotoxicity against human U373 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 8200.0 nM 5.09 Cytotoxicity against human Hs683 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Growth inhibition of proapoptotic stimuli-sensitive human Hs683 cells after 72 h... 19788245
SK-MEL-28 IC50 = 8300.0 nM 5.08 Growth inhibition of proapoptotic stimuli-resistant human SK-MEL-28 cells after ... 19788245
SK-MEL IC50 = 8300.0 nM 5.08 Cytotoxicity against human SK-MEL cells after 72 hrs by MTT colorimetric assay 20550100
ADMET IC50 = 97600.0 nM 4.01 Growth inhibition of human WS1 cells after 72 hrs by MTT assay 19788245

Literature References

PubMed DOI Target Context # Activities
19788245 10.1021/jm901031h NON-PROTEIN TARGET 3
20550100 10.1021/np9008255 NON-PROTEIN TARGET 3
19788245 10.1021/jm901031h ADMET 2
19788245 10.1021/jm901031h B16-F10 1
19788245 10.1021/jm901031h A549 1
19788245 10.1021/jm901031h SK-MEL-28 1
19788245 10.1021/jm901031h NHDF 1
20550100 10.1021/np9008255 A549 1
20550100 10.1021/np9008255 SK-MEL 1
20550100 10.1021/np9008255 B16-F10 1
29033234 10.1016/j.bmcl.2017.09.052 Escherichia coli 1
29033234 10.1016/j.bmcl.2017.09.052 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine