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Compound Detail

CHEMBL375673

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Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375673
Phase Preclinical
Structure Type MOL
InChI Key FFAVTICKABAMSV-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.7
MW (Da)
4.34
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.68
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 C15H11ClN2O
MW 270.72
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 5.85
EC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.85 5.4625 1400.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.47 5.46 3370.0 2
Heme
CHEMBL4651321
 IC50 4.72 4.72 19000.0 1
HUVEC
CHEMBL613979
 IC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... -
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 18395298
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... -
Plasmodium falciparum EC50 = 3370.0 nM 5.47 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 3520.0 nM 5.45 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 19000.0 nM 4.72 Antimicrobial activity against Plasmodium falciparum 20185316
Heme IC50 = 19000.0 nM 4.72 Inhibition of heme polymerization in Plasmodium falciparum after 15 min by liqui... -
HUVEC IC50 = 82000.0 nM 4.09 Cytotoxicity against HUVEC after 24 hrs by MTT assay 17591441

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.1007/s00044-007-9025-8 Plasmodium falciparum 2
23415087 10.1016/j.bmc.2013.01.033 Heparanase 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
17591441 10.1016/j.bmcl.2007.05.104 HUVEC 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.1007/s00044-007-9025-8 Heme 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine