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Compound Detail

CHEMBL609628

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CCCCc1c(CCC)c(=N)c2ccccc2n1C.I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609628
Phase Preclinical
Structure Type MOL
InChI Key ZHTAHEWNEKCZKN-UHFFFAOYSA-N
Parent Compound CHEMBL1198651
Active Moiety CHEMBL1198651
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.4
MW (Da)
3.95
ALogP
2
HBA
1
HBD
28.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25IN2
MW 384.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.16

Activity Summary

IC50 13 meas. best 7.23
EC50 5 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.77 7.77 17.0 1
Unchecked
CHEMBL612545
 IC50 7.23 6.2775 59.0 4
Plasmodium yoelii
CHEMBL612889
 IC50 6.61 6.61 243.7 1
Plasmodium falciparum
CHEMBL364
 EC50 6.51 6.2075 311.3 4
Trypanosoma cruzi
CHEMBL368
 IC50 6.43 6.43 374.6 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.41 5.41 3915.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.4 5.4 4000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.2 5.2 6349.6 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.04 5.04 9012.0 1
Glucose transporter
CHEMBL3431938
 IC50 4.93 4.93 11682.0 1
MRC5
CHEMBL614181
 IC50 4.71 4.71 19329.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 17.0 nM 7.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 59.0 nM 7.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 87.0 nM 7.06 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium yoelii IC50 = 243.7 nM 6.61 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 311.3 nM 6.51 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Trypanosoma cruzi IC50 = 374.58 nM 6.43 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 422.0 nM 6.38 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 716.0 nM 6.14 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1580.0 nM 5.8 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 3915.16 nM 5.41 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 4000.0 nM 5.4 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 6349.6 nM 5.2 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Hexose transporter 1 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 = 9012.0 nM 5.04 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 11682.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 15210.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 19329.43 nM 4.71 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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine