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Compound Detail

CHEMBL1464805

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COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1

Basic Information

ChEMBL ID CHEMBL1464805
Phase Preclinical
Structure Type MOL
InChI Key UGICRKWJFNHPOX-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
3.71
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClN5O2
MW 379.81
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.46

Activity Summary

IC50 14 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Photoreceptor-specific nuclear receptor
CHEMBL4374
IC50 5.54 5.54 2861.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
IC50 5.3 5.3 5059.0 1
Likely tRNA 2'-phosphotransferase
CHEMBL1293308
IC50 5.23 5.23 5930.0 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
IC50 5.18 5.18 6557.0 1
Guanyl-specific ribonuclease T1
CHEMBL1075043
IC50 5.14 5.14 7177.0 1
72 kDa type IV collagenase
CHEMBL333
IC50 5.08 5.08 8370.0 1
Major prion protein
CHEMBL4869
IC50 5.04 5.04 9031.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 4.92 4.92 12000.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
IC50 4.8 4.5033 15958.0 3
Prothrombin
CHEMBL4471
IC50 4.52 4.52 30200.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 4.42 4.365 37880.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Photoreceptor-specific nuclear receptor IC50 = 2861.0 nM 5.54 PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 5059.0 nM 5.3 PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche... -
Likely tRNA 2'-phosphotransferase IC50 = 5930.0 nM 5.23 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 6557.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Guanyl-specific ribonuclease T1 IC50 = 7177.0 nM 5.14 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of tRNA 2'-phosphotransferas... -
72 kDa type IV collagenase IC50 = 8370.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Major prion protein IC50 = 9031.0 nM 5.04 PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 12000.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 15958.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Prothrombin IC50 = 30200.0 nM 4.52 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 38456.0 nM 4.42 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 37880.0 nM 4.42 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 48744.0 nM 4.31 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 50796.05 nM 4.29 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -

Data from ChEMBL 36 via Core Engine