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Compound Detail

CHEMBL2028057

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CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028057
Phase Preclinical
Structure Type MOL
InChI Key LQFKPVQRHTZUFB-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
4.85
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.54
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 C21H17N3
MW 311.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.40

Activity Summary

IC50 9 meas. best 7.1
EC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 5.74 80.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.58 6.495 262.8 2
Plasmodium falciparum
CHEMBL364
 EC50 5.76 5.76 1730.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.99 4.99 10315.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.77 4.77 17131.6 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.72 4.72 19083.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 80.0 nM 7.1 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 262.8 nM 6.58 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 393.95 nM 6.41 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1730.0 nM 5.76 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 10030.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 10314.96 nM 4.99 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 13750.0 nM 4.86 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 17131.64 nM 4.77 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 19083.28 nM 4.72 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 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
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
31284086 10.1016/j.ejmech.2019.06.062 Unchecked 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine