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Compound Detail

CHEMBL586091

PSEUDOLYCORINE
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COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](O)C=C3CCN(C2)[C@H]31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL586091
Name PSEUDOLYCORINE
Phase Preclinical
Structure Type MOL
InChI Key CKAHWDNDUGDSLE-ARLBYUKCSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
0.73
ALogP
5
HBA
3
HBD
73.2
PSA (Ų)
0.66
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 C16H19NO4
MW 289.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.48

Activity Summary

IC50 14 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.13 5.125 7400.0 2
B16-F10
CHEMBL612656
 IC50 5.12 5.12 7500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.105 7700.0 6
ADMET
CHEMBL612558
 IC50 4.36 4.23 44000.0 2
NHDF
CHEMBL614200
 IC50 4.17 4.17 66900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7400.0 nM 5.13 Cytotoxicity against human A549 cells after 72 hrs by MTT colorimetric assay 20550100
A549 IC50 = 7500.0 nM 5.12 Growth inhibition of proapoptotic stimuli-resistant human A549 cells after 72 hr... 19788245
B16-F10 IC50 = 7500.0 nM 5.12 Growth inhibition of proapoptotic stimuli-sensitive mouse B16F10 cells after 72 ... 19788245
B16-F10 IC50 = 7500.0 nM 5.12 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 7700.0 nM 5.11 Growth inhibition of proapoptotic stimuli-resistant human OE21 cells after 72 hr... 19788245
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Growth inhibition of proapoptotic stimuli-resistant human U373 cells after 72 hr... 19788245
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Cytotoxicity against human U373 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 7900.0 nM 5.1 Growth inhibition of proapoptotic stimuli-sensitive human Hs683 cells after 72 h... 19788245
NON-PROTEIN TARGET IC50 = 7900.0 nM 5.1 Cytotoxicity against human OE21 cells after 72 hrs by MTT colorimetric assay 20550100
NON-PROTEIN TARGET IC50 = 7900.0 nM 5.1 Cytotoxicity against human Hs683 cells after 72 hrs by MTT colorimetric assay 20550100
ADMET IC50 = 44000.0 nM 4.36 Growth inhibition of human WI38 cells after 72 hrs by MTT assay 19788245
NHDF IC50 = 66900.0 nM 4.17 Growth inhibition of human NHDF after 72 hrs by MTT assay 19788245
ADMET IC50 = 79100.0 nM 4.1 Growth inhibition of human WS1 cells after 72 hrs by MTT assay 19788245

Literature References

PubMed DOI Target Context # Activities
1336040 10.1021/np50089a003 ADMET 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
20550100 10.1021/np9008255 NON-PROTEIN TARGET 3
19788245 10.1021/jm901031h NON-PROTEIN TARGET 3
19788245 10.1021/jm901031h ADMET 2
19788245 10.1021/jm901031h A549 1
31515186 10.1016/j.bmcl.2019.126642 Trypanosoma cruzi 1
20550100 10.1021/np9008255 B16-F10 1
20550100 10.1021/np9008255 SK-MEL 1
20550100 10.1021/np9008255 A549 1
19788245 10.1021/jm901031h NHDF 1
19788245 10.1021/jm901031h SK-MEL-28 1
19788245 10.1021/jm901031h B16-F10 1
1336040 10.1021/np50089a003 Japanese encephalitis virus 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
1336040 10.1021/np50089a003 Sandfly fever Sicilian virus 1
1336040 10.1021/np50089a003 Rift Valley fever virus 1
1336040 10.1021/np50089a003 Punta Toro virus 1
1336040 10.1021/np50089a003 dengue virus type 4 1

Data from ChEMBL 36 via Core Engine