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Compound Detail

CHEMBL581257

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CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL581257
Phase Preclinical
Structure Type MOL
InChI Key GYYTVWBJMNYRON-UHFFFAOYSA-N
Parent Compound CHEMBL588001
Active Moiety CHEMBL588001
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
3.97
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18Cl3N5O
MW 414.72
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

EC50 6 meas. best 7.24
IC50 4 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.24 6.72 58.0 2
Plasmodium yoelii
CHEMBL612889
 IC50 7.14 7.14 73.0 1
Streptococcus
CHEMBL612313
 EC50 7.07 7.07 85.0 1
Unchecked
CHEMBL612545
 EC50 6.75 5.7367 177.0 3
Unchecked
CHEMBL612545
 IC50 4.47 4.4267 33810.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 58.0 nM 7.24 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium yoelii IC50 = 73.0 nM 7.14 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Streptococcus EC50 = 85.0 nM 7.07 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 177.0 nM 6.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Plasmodium falciparum EC50 = 628.0 nM 6.2 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 2450.0 nM 5.61 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 14251.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 33810.0 nM 4.47 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 36310.0 nM 4.44 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 42960.0 nM 4.37 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

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