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Compound Detail

CHEMBL118109

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COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118109
Phase Preclinical
Structure Type MOL
InChI Key KXDONFLNGBQLTN-WUXMJOGZSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.70
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3O3S2
MW 397.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 7 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.46 6.46 346.7 1
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)
CHEMBL2111431
 IC50 6.46 6.46 350.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.73 4.6575 18600.0 4
HCC1954
CHEMBL1075459
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 346.74 nM 6.46 Inhibitory activity tested against protein kinase HER-2 14561085
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) IC50 = 350.0 nM 6.46 Inhibitory concentration against ErbB2/neu (HER-2) by autophosphorylation 7902440
Epidermal growth factor receptor IC50 = 18600.0 nM 4.73 Inhibitory concentration against EGF receptor by polyGAT phosphorylation 7902440
Epidermal growth factor receptor IC50 = 19054.61 nM 4.72 Inhibitory activity against epidermal growth factor receptor (EGFR) 14561085
Epidermal growth factor receptor IC50 = 19000.0 nM 4.72 Inhibitory concentration against EGF receptor by autophosphorylation 7902440
HCC1954 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human HCC1954 cells measured after 72 hrs by ... 34844036
Epidermal growth factor receptor IC50 = 35000.0 nM 4.46 Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation 7902440

Literature References

PubMed DOI Target Context # Activities
7902440 10.1021/jm00075a010 Epidermal growth factor receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
14561085 10.1021/jm030065n Epidermal growth factor receptor 1
14561085 10.1021/jm030065n Receptor tyrosine-protein kinase erbB-2 1
7902440 10.1021/jm00075a010 Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34844036 10.1016/j.bmc.2021.116521 HCC1954 1

Data from ChEMBL 36 via Core Engine