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Compound Detail

CHEMBL602580

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CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602580
Phase Preclinical
Structure Type MOL
InChI Key YKGNLEQTTOPKRJ-UHFFFAOYSA-N
9
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

292.5
MW (Da)
4.08
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H36N2
MW 292.51
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.78

Activity Summary

IC50 15 meas. best 6.89
EC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.0075 130.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.86 6.535 139.2 4
Plasmodium falciparum
CHEMBL364
 EC50 6.6 6.1675 249.7 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.96 5.96 1082.8 1
Leishmania infantum
CHEMBL612848
 IC50 5.52 5.52 3006.8 1
MRC5
CHEMBL614181
 IC50 5.38 5.38 4148.6 1
Plasmodium berghei
CHEMBL612653
 IC50 5.19 5.19 6505.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 139.2 nM 6.86 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum IC50 = 188.8 nM 6.72 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum EC50 = 249.7 nM 6.6 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 475.6 nM 6.32 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 575.7 nM 6.24 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Unchecked IC50 = 580.0 nM 6.24 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 844.0 nM 6.07 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 1005.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1000.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma cruzi IC50 = 1082.79 nM 5.96 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 2120.0 nM 5.67 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 3006.81 nM 5.52 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 4148.62 nM 5.38 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 5900.0 nM 5.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium berghei IC50 = 6505.0 nM 5.19 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

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/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine