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Compound Detail

CHEMBL3945111

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COc1ccc(CC2(CCC(=O)NC(C)Cn3ccc4ccccc43)CCC(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945111
Phase Preclinical
Structure Type MOL
InChI Key USILLDBDRMQUIP-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
3.83
ALogP
4
HBA
2
HBD
72.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
27046062 10.1021/acs.jmedchem.5b01474 NON-PROTEIN TARGET 4
27046062 10.1021/acs.jmedchem.5b01474 Unchecked 2

Data from ChEMBL 36 via Core Engine