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Compound Detail

CHEMBL520667

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Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520667
Phase Preclinical
Structure Type MOL
InChI Key JBNABAJVIVYIDA-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.2
MW (Da)
3.97
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.78
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 C14H11Cl2N3
MW 292.17
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 4.26
EC50 2 meas. best 4.61
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase, putative
CHEMBL5228
 Ki 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 EC50 4.61 4.555 24440.0 2
Unchecked
CHEMBL612545
 IC50 4.26 4.1267 54558.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase, putative Ki = 400.0 nM 6.4 Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reducti... 19527033
Unchecked EC50 = 24440.0 nM 4.61 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 31560.0 nM 4.5 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 54558.0 nM 4.26 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 74710.0 nM 4.13 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 76490.0 nM 4.12 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 79670.0 nM 4.1 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 82890.0 nM 4.08 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 85580.0 nM 4.07 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
19527033 10.1021/jm900414x Pteridine reductase, putative 1
19527033 10.1021/jm900414x Dihydrofolate reductase-thymidylate synthase 1
19527033 10.1021/jm900414x Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine