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Compound Detail

CHEMBL312805

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CCCCCCCc1ccc(C(=O)Nc2ccc(O)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312805
Phase Preclinical
Structure Type MOL
InChI Key VOYIIKKVWWJNSH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.86
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO3
MW 327.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAC13
CHEMBL614042
 IC50 6.05 6.05 900.0 1
MAC16
CHEMBL614318
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAC13 IC50 = 900.0 nM 6.05 Inhibitory activity against MAC13 cell lines 12852938
MAC16 IC50 = 1000.0 nM 6.0 Inhibitory activity against MAC16 cell lines 12852938

Literature References

PubMed DOI Target Context # Activities
12852938 10.1016/s0960-894x(03)00528-6 MAC13 1
12852938 10.1016/s0960-894x(03)00528-6 MAC16 1

Data from ChEMBL 36 via Core Engine