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

CHEMBL539947

TYRPHOSTIN AG 879
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
CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539947
Name TYRPHOSTIN AG 879
Phase Preclinical
Structure Type MOL
InChI Key XRZYELWZLNAXGE-KPKJPENVSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
4.18
ALogP
3
HBA
2
HBD
70.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2OS
MW 316.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.30

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 3
CHEMBL2034794
 IC50 8.3 8.3 5.0 1
A549
CHEMBL392
 IC50 8.3 8.3 5.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.0 6.0 1000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.6 5.2286 2511.9 7
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 5.0 5.0 10000.0 1
Influenza A virus
CHEMBL613740
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 3 IC50 = 5.0 nM 8.3 Inhibition of ETK phosphorylation in mouse RAS-3T3 cells incubated for 1 hr by i... 28814374
A549 IC50 = 5.0 nM 8.3 Growth inhibition of human A549 cells 28814374
Receptor tyrosine-protein kinase erbB-2 IC50 = 1000.0 nM 6.0 Inhibition of HER2/ErbB-2 (unknown origin) 33539089
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Influenza A virus IC50 = 10000.0 nM 5.0 Antiviral activity against influenza A virus 33539089
High affinity nerve growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of TrKA (unknown origin) 33970631

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33539089 10.1021/acs.jmedchem.0c01467 Influenza A virus 2
19610618 10.1021/jm9002395 Unchecked 1
17417631 10.1038/nchembio873 Unchecked 1
28814374 10.1016/j.ejmech.2017.07.043 Ephrin type-A receptor 3 1
28814374 10.1016/j.ejmech.2017.07.043 A549 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33539089 10.1021/acs.jmedchem.0c01467 Receptor tyrosine-protein kinase erbB-2 1
33539089 10.1021/acs.jmedchem.0c01467 A549 1
33970631 10.1021/acs.jmedchem.1c00302 High affinity nerve growth factor receptor 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine