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Compound Detail

CHEMBL546344

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Cl.Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL546344
Phase Preclinical
Structure Type MOL
InChI Key VVGZIBUAVHMPBR-UHFFFAOYSA-N
Parent Compound CHEMBL582019
Active Moiety CHEMBL582019
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

270.7
MW (Da)
3.61
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.75
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 C14H12Cl2N4
MW 307.18
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.57

Activity Summary

EC50 5 meas. best 6.46
IC50 4 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.46 6.46 347.0 1
Nucleic Acid
CHEMBL345
 EC50 5.67 5.67 2130.0 1
Unchecked
CHEMBL612545
 EC50 5.63 5.425 2367.0 2
Trace amine-associated receptor 1
CHEMBL5857
 IC50 5.0 5.0 9978.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.69 15290.0 3
Trace amine-associated receptor 1
CHEMBL5857
 EC50 4.72 4.72 19205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 347.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Nucleic Acid EC50 = 2130.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Unchecked EC50 = 2367.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 6060.0 nM 5.22 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Trace amine-associated receptor 1 IC50 = 9978.0 nM 5.0 PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... -
Unchecked IC50 = 15290.0 nM 4.82 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 17030.0 nM 4.77 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Trace amine-associated receptor 1 EC50 = 19205.0 nM 4.72 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -
Unchecked IC50 = 33016.0 nM 4.48 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
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 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