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Compound Detail

CHEMBL530887

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Cc1ccc2c(c1C)NC(=O)C21NN=C(c2ccccc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530887
Phase Preclinical
Structure Type MOL
InChI Key PEVGVQUYBNMZTF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.11
ALogP
4
HBA
2
HBD
53.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3OS
MW 309.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.37

Activity Summary

IC50 8 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 6.06 6.06 880.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.05 5.93 890.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.0 5.665 1000.0 2
HeLa
CHEMBL399
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 880.0 nM 6.06 Antimalarial activity: Liver Stage Plasmodium berghei sporozoite Luciferase assa... -
Plasmodium falciparum IC50 = 890.0 nM 6.05 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Plasmodium falciparum IC50 = 900.0 nM 6.05 Antimalarial activity: Gametocytes Plasmodium falciparum NF54 Gametocytes Stage ... -
Trypanosoma brucei brucei IC50 = 1000.0 nM 6.0 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Plasmodium falciparum IC50 = 1130.0 nM 5.95 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum IC50 = 2130.0 nM 5.67 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Trypanosoma brucei brucei IC50 = 4680.0 nM 5.33 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
HeLa IC50 = 6600.0 nM 5.18 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 30647879

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Plasmodium falciparum 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 3
- 10.6019/CHEMBL3832761 Plasmodium berghei 2
- 10.6019/CHEMBL3832761 HepG2 2
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL4513149 HEK293 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J Unchecked 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine