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Compound Detail

CHEMBL601957

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CCCc1c(CC)c(=N)c2ccccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601957
Phase Preclinical
Structure Type MOL
InChI Key JAPBALWUJAIERZ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
3.17
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2
MW 228.34
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.31

Activity Summary

IC50 10 meas. best 7.19
EC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.19 6.68 65.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.62 6.23 242.5 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.38 6.38 414.9 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.34 5.01 4550.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16227.9 1
MRC5
CHEMBL614181
 IC50 4.51 4.51 30554.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 65.0 nM 7.19 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 211.0 nM 6.68 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum EC50 = 242.5 nM 6.62 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 355.0 nM 6.45 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 397.0 nM 6.4 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Trypanosoma cruzi IC50 = 414.88 nM 6.38 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 762.0 nM 6.12 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1136.0 nM 5.95 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1 37031729
Trypanosoma brucei brucei IC50 = 4550.0 nM 5.34 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Trypanosoma brucei rhodesiense IC50 = 16227.94 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 20950.15 nM 4.68 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
MRC5 IC50 = 30554.93 nM 4.51 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
37031729 10.1016/j.bmcl.2023.129281 Unchecked 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094269 MRC5 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine