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Compound Detail

CHEMBL529603

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c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL529603
Phase Preclinical
Structure Type MOL
InChI Key SAQHCMSUQDTMSF-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
4.90
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2
MW 270.33
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 5.7
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.97 5.97 1070.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.7 2001.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.8575 10000.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1070.0 nM 5.97 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 2001.0 nM 5.7 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 10020.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14830.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 25000.0 nM 4.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Trypanosoma brucei brucei IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086
Trypanosoma brucei rhodesiense IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086

Literature References

PubMed DOI Target Context # Activities
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine