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Compound Detail

CHEMBL1444568

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CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1444568
Phase Preclinical
Structure Type MOL
InChI Key CYKISVYTUCOJRU-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.0
MW (Da)
2.21
ALogP
8
HBA
0
HBD
68.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN6O2
MW 444.97
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.95

Activity Summary

IC50 9 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.85 5.755 1410.0 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.75 5.432 1800.0 5
Tumor necrosis factor
CHEMBL1825
 IC50 5.47 5.36 3350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1410.0 nM 5.85 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1800.0 nM 5.75 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 2180.0 nM 5.66 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 2210.0 nM 5.66 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... -
Tumor necrosis factor IC50 = 3350.0 nM 5.47 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 3510.0 nM 5.46 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionom... -
Tumor necrosis factor IC50 = 5690.0 nM 5.25 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5939.0 nM 5.23 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubic... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 8700.0 nM 5.06 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using DAP as an... -

Literature References

PubMed DOI Target Context # Activities
25634381 10.1021/jm501900s Aldehyde dehydrogenase 1A1 2
25634381 10.1021/jm501900s Retinal dehydrogenase 2 2
25634381 10.1021/jm501900s Retinaldehyde dehydrogenase 3 2
25634381 10.1021/jm501900s Aldehyde dehydrogenase, mitochondrial 2
25634381 10.1021/jm501900s Aldehyde dehydrogenase X, mitochondrial 2
25634381 10.1021/jm501900s Aldehyde dehydrogenase, dimeric NADP-preferring 2

Data from ChEMBL 36 via Core Engine