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Compound Detail

CHEMBL499836

NOSTOCARBOLINE
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C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499836
Name NOSTOCARBOLINE
Phase Preclinical
Structure Type MOL
InChI Key YSZAXPOWTBYIJG-UHFFFAOYSA-N
Parent Compound CHEMBL447172
Active Moiety CHEMBL447172
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

217.7
MW (Da)
2.80
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.56
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 C12H10ClIN2
MW 344.58
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness 0.44

Activity Summary

IC50 11 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.75 7.0567 18.0 3
Cholinesterase
CHEMBL5763
 IC50 4.88 4.795 13200.0 2
Leishmania donovani
CHEMBL367
 IC50 4.46 4.46 34300.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.15 4.15 70500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antimalarial activity against Plasmodium falciparum K1 strain 30125723
Plasmodium falciparum IC50 = 194.0 nM 6.71 Antiparasitic activity against Plasmodium falciparum K1 18606541
Plasmodium falciparum IC50 = 194.0 nM 6.71 Antiparasitic activity against Plasmodium falciparum K1 20133138
Cholinesterase IC50 = 13200.0 nM 4.88 Inhibition of horse serum BChE by Ellman's reaction 16378379
Cholinesterase IC50 = 19400.0 nM 4.71 Inhibition of horse serum BChE by Ellman's reaction 16378379
Leishmania donovani IC50 = 34300.0 nM 4.46 Antiparasitic activity against Leishmania donovani MHOH-ET-67/L82 18606541
Leishmania donovani IC50 = 34300.0 nM 4.46 Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 axenic amastig... 20133138
Trypanosoma brucei rhodesiense IC50 = 70500.0 nM 4.15 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 18606541
Trypanosoma brucei rhodesiense IC50 = 70500.0 nM 4.15 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 20133138

Literature References

PubMed DOI Target Context # Activities
30001916 10.1016/j.bmcl.2018.06.050 Staphylococcus aureus 4
20133138 10.1016/j.bmc.2010.01.013 Plasmodium berghei 2
16378379 10.1021/np050312l Cholinesterase 2
20133138 10.1016/j.bmc.2010.01.013 L6 1
30125723 10.1016/j.ejmech.2018.08.027 Plasmodium falciparum 1
30001916 10.1016/j.bmcl.2018.06.050 Pseudomonas aeruginosa 1
30001916 10.1016/j.bmcl.2018.06.050 Escherichia coli 1
20133138 10.1016/j.bmc.2010.01.013 Corynebacterium glutamicum 1
20133138 10.1016/j.bmc.2010.01.013 Mycolicibacterium smegmatis 1
20133138 10.1016/j.bmc.2010.01.013 Mycobacterium tuberculosis 1
20133138 10.1016/j.bmc.2010.01.013 Trypanosoma cruzi 1
20133138 10.1016/j.bmc.2010.01.013 ADMET 1
20133138 10.1016/j.bmc.2010.01.013 Trypanosoma brucei rhodesiense 1
20133138 10.1016/j.bmc.2010.01.013 Leishmania donovani 1
20133138 10.1016/j.bmc.2010.01.013 Plasmodium falciparum 1
18606541 10.1016/j.bmcl.2008.06.049 Unchecked 1
18606541 10.1016/j.bmcl.2008.06.049 L6 1
18606541 10.1016/j.bmcl.2008.06.049 Plasmodium falciparum 1
18606541 10.1016/j.bmcl.2008.06.049 Trypanosoma brucei rhodesiense 1
18606541 10.1016/j.bmcl.2008.06.049 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine