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Compound Detail

CHEMBL1464853

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O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1464853
Phase Preclinical
Structure Type MOL
InChI Key TVYNWNKQFPNOBT-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.17
ALogP
6
HBA
0
HBD
53.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Cl2N3O2S
MW 426.37
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

EC50 6 meas. best 6.12
IC50 3 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.12 6.12 766.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 5.62 5.62 2420.0 1
Unchecked
CHEMBL612545
 EC50 5.56 5.51 2753.0 2
Nucleic Acid
CHEMBL345
 EC50 5.34 5.34 4530.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.01 5.01 9700.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.94 4.54 11400.0 2
HT-1080
CHEMBL614580
 EC50 4.34 4.34 45900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 766.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
E3 ubiquitin-protein ligase Mdm2 EC50 = 2420.0 nM 5.62 PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R... -
Unchecked EC50 = 2753.0 nM 5.56 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 3447.0 nM 5.46 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Nucleic Acid EC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
DNA damage-inducible transcript 3 protein IC50 = 9700.0 nM 5.01 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Hexokinase HKDC1 IC50 = 11400.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
HT-1080 EC50 = 45900.0 nM 4.34 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... -
Hexokinase HKDC1 IC50 = 71600.0 nM 4.14 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine