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Compound Detail

CHEMBL530609

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CCOc1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530609
Phase Preclinical
Structure Type MOL
InChI Key DEGSOOYBAVYDEO-UHFFFAOYSA-N
Parent Compound CHEMBL528833
Active Moiety CHEMBL528833
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.35
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN4O
MW 316.79
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.45

Activity Summary

EC50 10 meas. best 6.13
IC50 5 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.13 5.38 738.0 4
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.12 6.12 765.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.06 5.93 862.0 2
BJ
CHEMBL614358
 EC50 5.11 4.9833 7797.0 3
Unchecked
CHEMBL612545
 IC50 4.71 4.3675 19720.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 738.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase EC50 = 765.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Plasmodium falciparum EC50 = 862.0 nM 6.06 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1576.0 nM 5.8 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 6960.0 nM 5.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 7050.0 nM 5.15 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 7797.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 8219.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8244.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 17453.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 19720.0 nM 4.71 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 44410.0 nM 4.35 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 44453.0 nM 4.35 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 86210.0 nM 4.06 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 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