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Compound Detail

CHEMBL78150

TYRPHOSTIN A9
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CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78150
Name TYRPHOSTIN A9
Phase Preclinical
Structure Type MOL
InChI Key MZOPWQKISXCCTP-UHFFFAOYSA-N
4
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
4.42
ALogP
3
HBA
1
HBD
67.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O
MW 282.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.34

Activity Summary

IC50 13 meas. best 6.5
EC50 1 meas. best 6.05
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.5 6.1143 316.2 7
Unchecked
CHEMBL612545
 IC50 6.3 5.8267 500.0 3
SARS-CoV-2
CHEMBL4303835
 IC50 6.08 6.08 830.0 2
Lyssavirus rabies
CHEMBL4513192
 EC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 316.23 nM 6.5 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 500.0 nM 6.3 Inhibition of PDGF (unknown origin) 33539089
Unchecked IC50 = 500.0 nM 6.3 Inhibition of PDGFR (unknown origin) 33970631
SARS-CoV-2 IC50 = 830.0 nM 6.08 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 830.0 nM 6.08 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Lyssavirus rabies EC50 = 900.0 nM 6.05 Antiviral activity against RABV 33539089
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL4495565 ADMET 4
- 10.6019/CHEMBL4495565 Vero C1008 4
33539089 10.1021/acs.jmedchem.0c01467 Unchecked 3
33539089 10.1021/acs.jmedchem.0c01467 Transmissible gastroenteritis virus 2
2552117 10.1021/jm00130a020 Epidermal growth factor receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
29156129 10.1021/acs.jmedchem.7b01182 No relevant target 1
29156129 10.1021/acs.jmedchem.7b01182 Hepatocyte 1
29156129 10.1021/acs.jmedchem.7b01182 HCT-116 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Escherichia coli 1

Data from ChEMBL 36 via Core Engine