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Compound Detail

CHEMBL356866

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CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O

Basic Information

ChEMBL ID CHEMBL356866
Phase Preclinical
Structure Type MOL
InChI Key FAEKWTJYAYMJKF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
5.22
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O4
MW 452.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 7.57 7.22 27.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
31158845 10.1038/s41586-019-1291-3 ADMET 67
9857091 10.1021/jm9810349 Rattus norvegicus 3
24249037 10.1007/s11095-013-1232-z No relevant target 1

Data from ChEMBL 36 via Core Engine