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Compound Detail

CHEMBL524376

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Cl.OCCNc1nc(Nc2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524376
Phase Preclinical
Structure Type MOL
InChI Key IEESHRZXLXTGNI-UHFFFAOYSA-N
Parent Compound CHEMBL581364
Active Moiety CHEMBL581364
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
2.78
ALogP
5
HBA
3
HBD
70.1
PSA (Ų)
0.67
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 C16H17ClN4O
MW 316.79
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.30

Activity Summary

IC50 5 meas. best 7.32
EC50 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.32 7.32 47.9 1
Trace amine-associated receptor 1
CHEMBL5857
 EC50 7.2 7.2 63.4 1
Plasmodium falciparum
CHEMBL364
 EC50 6.78 6.49 166.6 2
Trace amine-associated receptor 1
CHEMBL5857
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 EC50 5.51 5.51 3060.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.6967 10160.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 47.9 nM 7.32 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Trace amine-associated receptor 1 EC50 = 63.37 nM 7.2 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -
Plasmodium falciparum EC50 = 166.6 nM 6.78 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Trace amine-associated receptor 1 IC50 = 200.01 nM 6.7 PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... -
Plasmodium falciparum EC50 = 626.0 nM 6.2 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 10160.0 nM 4.99 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 22350.0 nM 4.65 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 35221.0 nM 4.45 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

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
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 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

Data from ChEMBL 36 via Core Engine