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Compound Detail

CHEMBL598883

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COc1cccc(N2C(N)=NC(N)=NC2(C)C)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598883
Phase Preclinical
Structure Type MOL
InChI Key ADQSSLSBOAKAMZ-UHFFFAOYSA-N
Parent Compound CHEMBL266319
Active Moiety CHEMBL266319
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
0.88
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18ClN5O
MW 283.76
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.52

Activity Summary

EC50 7 meas. best 7.26
IC50 1 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.53 7.53 29.5 1
Plasmodium falciparum
CHEMBL364
 EC50 7.26 6.78 55.5 2
Streptokinase A
CHEMBL1293228
 EC50 6.5 6.5 318.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.45 6.45 355.0 1
Streptococcus
CHEMBL612313
 EC50 5.85 5.85 1423.0 1
BJ
CHEMBL614358
 EC50 5.22 5.22 5994.0 1
Unchecked
CHEMBL612545
 EC50 4.9 4.9 12610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 29.48 nM 7.53 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 55.5 nM 7.26 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Streptokinase A EC50 = 318.0 nM 6.5 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 355.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Plasmodium falciparum EC50 = 498.0 nM 6.3 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Streptococcus EC50 = 1423.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 5994.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 12610.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine