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Compound Detail

CHEMBL4436748

SR-318
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Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436748
Name SR-318
Phase Preclinical
Structure Type MOL
InChI Key HXNUFFCHRIWTRZ-UHFFFAOYSA-N
11
Targets
34
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.47
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H33N5O2
MW 459.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.33

Activity Summary

IC50 34 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.43 8.1057 3.7 7
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 8.0 7.5786 10.0 7
Tumor necrosis factor
CHEMBL1825
 IC50 6.55 6.55 283.0 1
Blood
CHEMBL613416
 IC50 6.55 6.55 283.0 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 6.04 6.04 910.0 2
Mitogen-activated protein kinase kinase kinase 2
CHEMBL5914
 IC50 6.04 6.04 910.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 5.52 5.52 3000.0 3
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 5.25 5.25 5600.0 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.07 5.07 8500.0 3
Myosin light chain kinase family member 4
CHEMBL5426
 IC50 5.0 5.0 10000.0 3
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 4.85 4.85 14000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 3.7 nM 8.43 NanoBRET (MAPK14) -
Mitogen-activated protein kinase 14 IC50 = 3.7 nM 8.43 Inhibition of full-length human C-terminal NanoLuc-tagged P38 alpha MAPK express... 31702918
Mitogen-activated protein kinase 14 IC50 = 3.7 nM 8.43 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Mitogen-activated protein kinase 14 IC50 = 5.0 nM 8.3 Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) ex... 31702918
Mitogen-activated protein kinase 14 IC50 = 5.0 nM 8.3 Radiometric activity assay, ProQinase (MAPK14) -
Mitogen-activated protein kinase 14 IC50 = 5.0 nM 8.3 Affinity Biochemical interaction (Radiometric activity assay (ProQinase)) EUB000... -
Mitogen-activated protein kinase 11 IC50 = 10.0 nM 8.0 Inhibition of p38-beta (unknown origin) expressed in human HEK293 cells incubate... 31702918
Mitogen-activated protein kinase 11 IC50 = 10.0 nM 8.0 NanoBRET (MAPK11) -
Mitogen-activated protein kinase 11 IC50 = 10.0 nM 8.0 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Mitogen-activated protein kinase 11 IC50 = 32.0 nM 7.5 Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expr... 31702918
Mitogen-activated protein kinase 11 IC50 = 32.0 nM 7.5 Radiometric activity assay, ProQinase (MAPK11) -
Mitogen-activated protein kinase 11 IC50 = 32.0 nM 7.5 Affinity Biochemical interaction (Radiometric activity assay (ProQinase)) EUB000... -
Blood IC50 = 283.0 nM 6.55 Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... 31702918
Tumor necrosis factor IC50 = 283.0 nM 6.55 TNF-α release ( LPS stim., WB) -
Mitogen-activated protein kinase 14 IC50 = 283.0 nM 6.55 Affinity Phenotypic Cellular interaction (LPS-stimulated TNF-a release in WB) EU... -
Mitogen-activated protein kinase 11 IC50 = 283.0 nM 6.55 Affinity Phenotypic Cellular interaction (LPS-stimulated TNF-a release in WB) EU... -
Mitogen-activated protein kinase kinase kinase 20 IC50 = 910.0 nM 6.04 Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000132b MAP3K20 -
Mitogen-activated protein kinase kinase kinase 20 IC50 = 910.0 nM 6.04 NanoBRET (MAP3K20) -
Mitogen-activated protein kinase kinase kinase 2 IC50 = 910.0 nM 6.04 Inhibition of ZAK (unknown origin) expressed in human HEK293 cells incubated for... 31702918
Epithelial discoidin domain-containing receptor 1 IC50 = 3000.0 nM 5.52 Inhibition of DDR1 (unknown origin) expressed in human HEK293 cells incubated fo... 31702918

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 1028
- 10.6019/CHEMBL4689842 U2OS 1026
- 10.6019/CHEMBL4689842 HEK-293T 1024
- 10.6019/CHEMBL4507315 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507315 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507315 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507315 Mast/stem cell growth factor receptor Kit 10
- 10.6019/CHEMBL4507315 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507315 Mitogen-activated protein kinase 14 4
31702918 10.1021/acs.jmedchem.9b01227 Mitogen-activated protein kinase 11 4
- 10.6019/CHEMBL4507315 Proto-oncogene tyrosine-protein kinase receptor Ret 4
31702918 10.1021/acs.jmedchem.9b01227 Mitogen-activated protein kinase 14 4
- 10.6019/CHEMBL5212743 Mast/stem cell growth factor receptor Kit 3
- 10.6019/CHEMBL4507315 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507315 ALK tyrosine kinase receptor 3

Data from ChEMBL 36 via Core Engine