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Compound Detail

CHEMBL580340

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Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL580340
Phase Preclinical
Structure Type MOL
InChI Key NRPLBPOGGORNDR-UHFFFAOYSA-N
Parent Compound CHEMBL1197658
Active Moiety CHEMBL1197658
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.89
ALogP
5
HBA
2
HBD
63.0
PSA (Ų)
0.55
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 C20H19ClN4O
MW 366.85
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.83

Activity Summary

IC50 7 meas. best 5.3
EC50 5 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.58 6.535 265.6 2
Unchecked
CHEMBL612545
 EC50 5.35 5.315 4430.0 2
Unchecked
CHEMBL612545
 IC50 5.3 4.758 4950.0 5
COUP transcription factor 2
CHEMBL1961790
 IC50 5.07 5.07 8497.0 1
Protein RecA
CHEMBL1741171
 EC50 5.03 5.03 9370.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.28 4.28 52966.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 265.6 nM 6.58 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 326.0 nM 6.49 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 4430.0 nM 5.35 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 4950.0 nM 5.3 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 5290.0 nM 5.28 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
COUP transcription factor 2 IC50 = 8497.0 nM 5.07 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
Protein RecA EC50 = 9370.0 nM 5.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 11016.0 nM 4.96 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 13990.0 nM 4.85 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 37870.0 nM 4.42 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Tegument protein VP16 IC50 = 52966.0 nM 4.28 PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... -
Unchecked IC50 = 54620.0 nM 4.26 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
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