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Compound Detail

CHEMBL474951

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O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474951
Phase Preclinical
Structure Type MOL
InChI Key YXZNGGXRXGBQPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
2.80
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.78
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 C17H21NO3
MW 287.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melan-a
CHEMBL4296474
 IC50 4.47 4.47 34150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melan-a IC50 = 34150.0 nM 4.47 Inhibition of melanin formation in C57BL/6J mouse Melan-a cells 19181523

Literature References

PubMed DOI Target Context # Activities
19181523 10.1016/j.bmcl.2008.12.106 Tyrosinase 1
19181523 10.1016/j.bmcl.2008.12.106 Melan-a 1
19181523 10.1016/j.bmcl.2008.12.106 ADMET 1

Data from ChEMBL 36 via Core Engine