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Compound Detail

CHEMBL323998

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CN1CC=C(c2ccc(O)c(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323998
Phase Preclinical
Structure Type MOL
InChI Key STKXSZGYJMADCX-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
1.82
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15NO2
MW 205.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.68

Activity Summary

IC50 4 meas. best 5.92
Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydropteridine reductase
CHEMBL2910
 IC50 5.92 5.76 1200.0 2
Dihydropteridine reductase
CHEMBL3730
 IC50 5.85 5.66 1400.0 2
Dihydropteridine reductase
CHEMBL2910
 Ki 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydropteridine reductase IC50 = 1200.0 nM 5.92 Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reduct... 3871859
Dihydropteridine reductase IC50 = 1400.0 nM 5.85 Inhibitory activity against human liver Dihydropteridine reductase using 10 uM q... 3871859
Dihydropteridine reductase IC50 = 2500.0 nM 5.6 Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reduct... 3871859
Dihydropteridine reductase Ki = 3300.0 nM 5.48 Noncompetitive Inhibitory activity against rat striatal synaptosomal DHPR enzyme 3871859
Dihydropteridine reductase IC50 = 3400.0 nM 5.47 Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR) 3871859

Literature References

PubMed DOI Target Context # Activities
3871859 10.1021/jm00381a009 Dihydropteridine reductase 5

Data from ChEMBL 36 via Core Engine