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Compound Detail

CHEMBL532909

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CC1(C)N=C(N)N=C(N)N1c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL532909
Phase Preclinical
Structure Type MOL
InChI Key QDPFZWLLUCPLDI-UHFFFAOYSA-N
Parent Compound CHEMBL6742
Active Moiety CHEMBL6742
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

217.3
MW (Da)
0.87
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.73
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 C11H16ClN5
MW 253.74
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.32

Activity Summary

EC50 10 meas. best 6.76
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.0 7.0 100.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.76 6.38 174.3 2
Streptokinase A
CHEMBL1293228
 EC50 6.49 6.49 325.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.45 6.45 357.0 1
Streptococcus
CHEMBL612313
 EC50 5.88 5.88 1303.0 1
Unchecked
CHEMBL612545
 EC50 5.79 5.1575 1620.0 4
BJ
CHEMBL614358
 EC50 5.09 5.09 8150.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 100.0 nM 7.0 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 174.3 nM 6.76 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Streptokinase A EC50 = 325.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 357.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Plasmodium falciparum EC50 = 988.0 nM 6.0 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Streptococcus EC50 = 1303.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 1620.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 6379.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 8150.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Dihydrofolate reductase IC50 = 9400.0 nM 5.03 Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as s... 26994844
Unchecked EC50 = 14879.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 15579.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

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
26994844 10.1016/j.ejmech.2016.03.002 MCF7 2
26994844 10.1016/j.ejmech.2016.03.002 NON-PROTEIN TARGET 2
26994844 10.1016/j.ejmech.2016.03.002 Unchecked 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
26994844 10.1016/j.ejmech.2016.03.002 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine