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Compound Detail

CHEMBL2316207

FS-694
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O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316207
Name FS-694
Phase Preclinical
Structure Type MOL
InChI Key JWZSSEWMVYKYKW-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
5.21
ALogP
6
HBA
3
HBD
99.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C35H33FN4O4
MW 592.67
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.39

Activity Summary

IC50 16 meas. best 9.7
Kd 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 9.7 8.4167 0.2 12
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.5 8.5 3.1 1
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 7.77 7.6533 16.9 3
Tumor necrosis factor
CHEMBL1825
 IC50 7.42 7.42 38.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.23 10'6/M.s Homo sapiens
T1/2 0.05 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 0.2 nM 9.7 Inhibition of P38 alpha MAPK (unknown origin) by ELISA 28834431
Mitogen-activated protein kinase 14 IC50 = 0.2 nM 9.7 Biochemical assay: ELISA, cell free -
Mitogen-activated protein kinase 14 IC50 = 0.2 nM 9.7 Affinity Biochemical interaction (ELISA (cell free)) EUB0000718a MAPK14 -
Mitogen-activated protein kinase 14 IC50 = 0.2 nM 9.7 Inhibition of p38alpha MAP kinase (unknown origin) by ELISA 23270382
Mitogen-activated protein kinase 14 Kd = 3.14 nM 8.5 Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues... 28834431
Mitogen-activated protein kinase 14 IC50 = 4.0 nM 8.4 Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK ... 32462866
Mitogen-activated protein kinase 14 IC50 = 4.3 nM 8.37 Inhibition of NanoBRET kinase tracer K4 binding to full-length human C-terminal ... 32462866
Mitogen-activated protein kinase 14 IC50 = 14.9 nM 7.83 NanoBRET (MAPK14) -
Mitogen-activated protein kinase 14 IC50 = 14.9 nM 7.83 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Mitogen-activated protein kinase 11 IC50 = 16.9 nM 7.77 NanoBRET (MAPK11) -
Mitogen-activated protein kinase 11 IC50 = 16.9 nM 7.77 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Mitogen-activated protein kinase 14 IC50 = 31.0 nM 7.51 Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as li... 23270382
Mitogen-activated protein kinase 14 IC50 = 38.0 nM 7.42 Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-a... 28834431
Mitogen-activated protein kinase 14 IC50 = 38.0 nM 7.42 Inhibition of p38alpha MAPK in human whole blood assessed as reduction in LPS-in... 32462866
Tumor necrosis factor IC50 = 38.0 nM 7.42 TNF-α release ( LPS stim., WB) -
Mitogen-activated protein kinase 14 IC50 = 38.0 nM 7.42 Affinity Phenotypic Cellular interaction (TNF-a release (stimmulated by LPS in h... -
Mitogen-activated protein kinase 11 IC50 = 38.0 nM 7.42 Affinity Phenotypic Cellular interaction (TNF-a release (stimmulated by LPS in h... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 Fibroblast 260
- 10.6019/CHEMBL4689842 U2OS 257
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
28834431 10.1021/acs.jmedchem.7b00745 Mitogen-activated protein kinase 14 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
32462866 10.1021/acs.jmedchem.0c00508 Mitogen-activated protein kinase 14 4
- 10.6019/CHEMBL4507314 Mitogen-activated protein kinase 14 2
34818008 10.1021/acs.jmedchem.1c01173 Unchecked 2
- 10.6019/CHEMBL5212743 Casein kinase I isoform delta 2
- 10.6019/CHEMBL5212743 Casein kinase I isoform epsilon 2
- 10.6019/CHEMBL5608109 Hepatocyte spheroids 2
28834431 10.1021/acs.jmedchem.7b00745 Liver 2
23270382 10.1021/jm301539x Mitogen-activated protein kinase 14 2
- 10.6019/CHEMBL5212743 Casein kinase I isoform gamma-3 2
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL4507314 Heat shock protein beta-1 1
- 10.6019/CHEMBL4507314 Mitogen-activated protein kinase 11 1

Data from ChEMBL 36 via Core Engine