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Compound Detail

CHEMBL1447125

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Cc1cccc(Nc2nc(N)nc(CCl)n2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1447125
Phase Preclinical
Structure Type MOL
InChI Key UXJDIALRLMIANN-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

263.7
MW (Da)
2.55
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.83
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 C12H14ClN5
MW 263.73
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.77

Activity Summary

IC50 6 meas. best 6.2
EC50 5 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.2 6.2 628.0 1
Unchecked
CHEMBL612545
 EC50 6.19 6.19 650.0 1
BJ
CHEMBL614358
 EC50 5.7 5.5167 2015.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.68 5.68 2072.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.39 5.39 4040.0 1
HEK293
CHEMBL614818
 IC50 5.04 5.03 9125.0 2
Tumor necrosis factor
CHEMBL1825
 IC50 5.03 5.03 9450.0 1
HEK293
CHEMBL614818
 EC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 628.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Unchecked EC50 = 650.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2015.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Tyrosine-protein kinase JAK2 IC50 = 2072.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
BJ EC50 = 2194.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 4040.0 nM 5.39 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
BJ EC50 = 6440.0 nM 5.19 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
HEK293 IC50 = 9125.0 nM 5.04 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Tumor necrosis factor IC50 = 9450.0 nM 5.03 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 9469.0 nM 5.02 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine