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Compound Detail

CHEMBL535267

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CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535267
Phase Preclinical
Structure Type MOL
InChI Key NEQNCZGHWPBGGJ-UHFFFAOYSA-N
Parent Compound CHEMBL7341
Active Moiety CHEMBL7341
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
1.48
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.76
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 C11H15ClIN5
MW 379.63
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.74

Activity Summary

EC50 1 meas. best 8.14
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.14 8.14 7.2 1
Plasmodium yoelii
CHEMBL612889
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 7.23 nM 8.14 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium yoelii IC50 = 10.0 nM 8.0 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine