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Compound Detail

CHEMBL219453

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CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)OC)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219453
Phase Preclinical
Structure Type MOL
InChI Key MYFAOAHDDFVYTH-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.37
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O4
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 31.62 nM 7.5 Inhibition of c-RAF1/MEK1/ERK2 signalling pathway by SPA 16890436

Literature References

PubMed DOI Target Context # Activities
16890436 10.1016/j.bmcl.2006.07.063 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine