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Compound Detail

CHEMBL3786766

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CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN(C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786766
Phase Preclinical
Structure Type MOL
InChI Key YVSSXSZTMBPXRL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
3.38
ALogP
5
HBA
0
HBD
62.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N3O3
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcap37
CHEMBL613842
 IC50 4.71 4.71 19420.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.655 20070.0 2
HepG2
CHEMBL395
 IC50 4.47 4.47 34090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcap37 IC50 = 19420.0 nM 4.71 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 20070.0 nM 4.7 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 26900656
NON-PROTEIN TARGET IC50 = 24510.0 nM 4.61 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 26900656
HepG2 IC50 = 34090.0 nM 4.47 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 26900656

Literature References

PubMed DOI Target Context # Activities
26900656 10.1016/j.ejmech.2016.02.009 NON-PROTEIN TARGET 2
26900656 10.1016/j.ejmech.2016.02.009 HepG2 1
26900656 10.1016/j.ejmech.2016.02.009 Bcap37 1

Data from ChEMBL 36 via Core Engine