Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1314048

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1314048
Phase Preclinical
Structure Type MOL
InChI Key HKBJSDNECZUKSR-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

257.7
MW (Da)
3.32
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN3
MW 257.72
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.41

Activity Summary

IC50 13 meas. best 5.11
Kd 1 meas. best 3.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.11 5.092 7700.0 5
Tumor necrosis factor
CHEMBL1825
 IC50 5.05 5.05 8920.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 4.93 4.924 11700.0 5
Interleukin-8
CHEMBL2157
 IC50 4.92 4.81 12110.0 2
Son of sevenless homolog 1
CHEMBL2079846
 Kd 3.46 3.46 350000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 7730.0 nM 5.11 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 7700.0 nM 5.11 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 7700.0 nM 5.11 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 7700.0 nM 5.11 Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition... 27601373
Tumor necrosis factor IC50 = 8920.0 nM 5.05 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 9500.0 nM 5.02 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Interleukin-8 IC50 = 12110.0 nM 4.92 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11900.0 nM 4.92 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11900.0 nM 4.92 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 11900.0 nM 4.92 Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition... 27601373
Interleukin-8 IC50 = 19840.0 nM 4.7 PUBCHEM_BIOASSAY: SAR analysis of Tumor necrosis factor alpha (TNF-alpha) induce... -
Son of sevenless homolog 1 Kd = 350000.0 nM 3.46 Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 resid... 32673492

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2
- 10.1271/bbb.56.199 Xanthomonas campestris pv. campestris 1
32673492 10.1021/acs.jmedchem.0c00511 Son of sevenless homolog 1 1
27601373 10.1016/j.bmc.2016.08.044 Nucleotide-binding oligomerization domain-containing protein 2 1
27601373 10.1016/j.bmc.2016.08.044 Nucleotide-binding oligomerization domain-containing protein 1 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 2 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 1 1
- 10.1271/bbb.56.199 Xanthomonas euvesicatoria 1
- 10.1271/bbb.56.199 Xanthomonas phaseoli pv. phaseoli 1
22098466 10.1021/jm201168g Unchecked 1
- 10.1271/bbb.56.199 Pseudomonas savastanoi pv. phaseolicola 1
- 10.1271/bbb.56.199 Pseudomonas savastanoi pv. glycinea 1
- 10.1271/bbb.56.199 Pseudomonas viridiflava 1
- 10.1271/bbb.56.199 Agrobacterium sp. 1
- 10.1271/bbb.56.199 Botrytis cinerea 1
22003428 10.1021/ml200158b HEK-293T 1
22003428 10.1021/ml200158b Unchecked 1
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 2 1
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 1 1

Data from ChEMBL 36 via Core Engine