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Compound Detail

CHEMBL3780084

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CC(=O)ON(CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780084
Phase Preclinical
Structure Type MOL
InChI Key JVGRYGWEJQBZMP-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
1.53
ALogP
5
HBA
2
HBD
109.9
PSA (Ų)
0.74
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 C18H22N2O5
MW 346.38
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.87

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.89 130.0 1
ADMET
CHEMBL612558
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against human MV522 cells after 48 hrs by trypan blue exclusion ass... 26922141
ADMET IC50 = 1900.0 nM 5.72 Cytotoxicity against human CHRF-288-11 cells after 48 hrs by trypan blue exclusi... 26922141

Literature References

PubMed DOI Target Context # Activities
26922141 10.1016/j.bmcl.2016.02.028 NON-PROTEIN TARGET 1
26922141 10.1016/j.bmcl.2016.02.028 ADMET 1
26922141 10.1016/j.bmcl.2016.02.028 Unchecked 1

Data from ChEMBL 36 via Core Engine