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Compound Detail

CHEMBL204684

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CN(C)C[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204684
Phase Preclinical
Structure Type MOL
InChI Key VINGQXPBSLYVAK-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.68
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.64
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 C22H27N3O3
MW 381.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 26A1
CHEMBL5141
 IC50 6.39 6.39 403.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 26A1 IC50 = 403.0 nM 6.39 Inhibition of CYP26 expressed in human T47D cell line 16504501

Literature References

PubMed DOI Target Context # Activities
16504501 10.1016/j.bmcl.2006.02.020 Cytochrome P450 26A1 1
16504501 10.1016/j.bmcl.2006.02.020 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine