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Compound Detail

CHEMBL180805

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CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180805
Phase Preclinical
Structure Type MOL
InChI Key ZZGVWUSRXVYCSC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
5.00
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O
MW 365.52
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 4 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 26A1
CHEMBL5141
 IC50 7.67 7.405 21.4 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.66 6.41 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 26A1 IC50 = 21.4 nM 7.67 Potency towards cytochrome P 450 26 enzyme activity 15745819
Cytochrome P450 26A1 IC50 = 73.0 nM 7.14 Potency towards cytochrome P 450 26 enzyme activity 15745819
Cytochrome P450 3A4 IC50 = 220.0 nM 6.66 Selectivity towards cytochrome P450 3A4 enzyme activity 15745819
Cytochrome P450 3A4 IC50 = 700.0 nM 6.16 Selectivity towards cytochrome P450 3A4 enzyme activity 15745819

Literature References

PubMed DOI Target Context # Activities
15745819 10.1016/j.bmcl.2005.01.044 Cytochrome P450 26A1 2
15745819 10.1016/j.bmcl.2005.01.044 Cytochrome P450 3A4 2

Data from ChEMBL 36 via Core Engine