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Compound Detail

CHEMBL261693

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Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261693
Phase Preclinical
Structure Type MOL
InChI Key ITHVHASAWMAMQC-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.66
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.53
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 C18H12N2O
MW 272.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.66

Activity Summary

IC50 5 meas. best 5.9
EC50 4 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.03 6.4025 94.4 4
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.9 1259.0 1
Unchecked
CHEMBL612545
 IC50 5.9 5.9 1258.9 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.54 5.54 2893.0 1
Hematopoietic prostaglandin D synthase
CHEMBL5879
 IC50 5.42 5.42 3800.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.83 4.83 14977.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 94.4 nM 7.03 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 165.0 nM 6.78 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 799.0 nM 6.1 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 1259.0 nM 5.9 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 1258.93 nM 5.9 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Plasmodium falciparum EC50 = 1998.0 nM 5.7 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Type-1 angiotensin II receptor IC50 = 2893.0 nM 5.54 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Hematopoietic prostaglandin D synthase IC50 = 3800.0 nM 5.42 Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase 18341273
Trypanosoma brucei rhodesiense IC50 = 14977.88 nM 4.83 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
18341273 10.1021/jm701509k Hematopoietic prostaglandin D synthase 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine