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Compound Detail

CHEMBL591404

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N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591404
Phase Preclinical
Structure Type MOL
InChI Key WDJCNXSMIWVYFP-DNTJNYDQSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
3.39
ALogP
3
HBA
3
HBD
83.5
PSA (Ų)
0.44
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 C15H14Cl2N4O
MW 337.21
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 5.22
EC50 4 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.38 5.1675 4158.0 4
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.22 5.18 5972.0 2
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.14 5.14 7308.3 1
Unchecked
CHEMBL612545
 IC50 4.99 4.8333 10310.0 3
Bcl-2-related protein A1
CHEMBL1293239
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4158.0 nM 5.38 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4193.0 nM 5.38 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 5860.0 nM 5.23 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Ubiquitin-conjugating enzyme E2 N IC50 = 5972.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Calpain-2 catalytic subunit IC50 = 7308.31 nM 5.14 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Ubiquitin-conjugating enzyme E2 N IC50 = 7255.0 nM 5.14 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Unchecked IC50 = 10310.0 nM 4.99 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Bcl-2-related protein A1 IC50 = 13000.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Unchecked IC50 = 16858.0 nM 4.77 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 18360.0 nM 4.74 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 21022.0 nM 4.68 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine