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Compound Detail

CHEMBL1424118

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Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1424118
Phase Preclinical
Structure Type MOL
InChI Key TUHLIPYSHRIRKP-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

285.7
MW (Da)
3.09
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.72
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 C14H12ClN5
MW 285.74
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.47

Activity Summary

EC50 6 meas. best 6.54
IC50 6 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.54 6.54 289.0 1
Unchecked
CHEMBL612545
 IC50 6.32 6.32 476.0 1
BJ
CHEMBL614358
 EC50 6.14 5.5167 717.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.97 5.97 1081.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.46 5.46 3430.0 1
HEK293
CHEMBL614818
 IC50 5.27 5.19 5397.0 2
Tumor necrosis factor
CHEMBL1825
 IC50 4.96 4.96 11100.0 1
HEK293
CHEMBL614818
 EC50 4.96 4.96 11100.0 1
Protein RecA
CHEMBL1741171
 EC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 289.0 nM 6.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 476.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
BJ EC50 = 717.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Tyrosine-protein kinase JAK2 IC50 = 1081.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 3430.0 nM 5.46 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
BJ EC50 = 4620.0 nM 5.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
HEK293 IC50 = 5397.0 nM 5.27 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 7699.0 nM 5.11 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
BJ EC50 = 8317.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HEK293 EC50 = 11100.0 nM 4.96 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Tumor necrosis factor IC50 = 11100.0 nM 4.96 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Protein RecA EC50 = 19400.0 nM 4.71 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -

Data from ChEMBL 36 via Core Engine