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Compound Detail

CHEMBL501860

STRYCHNOGUCINE B
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O=C1C[C@@H]2OCC=C3CN4[C@@H](C5=C[C@@H]6[C@@H]7N(C5=O)c5ccccc5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501860
Name STRYCHNOGUCINE B
Phase Preclinical
Structure Type MOL
InChI Key MMKIAHOGFMPKCT-YDBFCOOGSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

666.8
MW (Da)
3.70
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H42N4O4
MW 666.82
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 2.68

Activity Summary

IC50 10 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.07 6.6125 85.0 8
HCT-116
CHEMBL394
 IC50 4.82 4.82 15000.0 1
ADMET
CHEMBL612558
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 85.0 nM 7.07 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 I... 11170658
Plasmodium falciparum IC50 = 85.0 nM 7.07 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... 12398531
Plasmodium falciparum IC50 = 85.0 nM 7.07 Antimalarial activity against chloroquine-resistant Plasmodium falciparum 19299148
Plasmodium falciparum IC50 = 202.0 nM 6.7 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum PFB ... 11170658
Plasmodium falciparum IC50 = 510.0 nM 6.29 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum F32-... 11170658
Plasmodium falciparum IC50 = 529.0 nM 6.28 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1... 12398531
Plasmodium falciparum IC50 = 617.0 nM 6.21 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... 11170658
Plasmodium falciparum IC50 = 617.0 nM 6.21 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... 12398531
HCT-116 IC50 = 15000.0 nM 4.82 Cytotoxicity against human HCT116 cells after 72 hrs by WST1 assay 12398531
ADMET IC50 = 15500.0 nM 4.81 Cytotoxicity against human WI38 cells by WST1 assay 11170658

Literature References

PubMed DOI Target Context # Activities
11170658 10.1021/np000285t Plasmodium falciparum 8
12398531 10.1021/np020070e Plasmodium falciparum 6
11170658 10.1021/np000285t Unchecked 4
12398531 10.1021/np020070e Unchecked 3
11170658 10.1021/np000285t KB 1
11170658 10.1021/np000285t ADMET 1
12398531 10.1021/np020070e HCT-116 1
19299148 10.1016/j.bmc.2009.02.050 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine