Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2152917

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152917
Phase Preclinical
Structure Type MOL
InChI Key BQDUISPSAOQZDJ-JOECNLHFSA-N
2
Targets
12
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
3.84
ALogP
5
HBA
1
HBD
69.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O2
MW 369.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

IC50 12 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 9.44 7.31 0.4 5
Beta-secretase 1
CHEMBL4822
 IC50 9.25 7.9329 0.6 7

Pharmacokinetic Data

Parameter Value Units Species
CL 7.24 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 0.36 nM 9.44 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 0.56 nM 9.25 Inhibition of BACE by secreted APPbeta release assay 24900397
Amyloid-beta precursor protein IC50 = 0.56 nM 9.25 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 0.89 nM 9.05 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Beta-secretase 1 IC50 = 0.89 nM 9.05 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 20.0 nM 7.7 Inhibition of BACE by TR-FRET assay 24900397
Beta-secretase 1 IC50 = 20.0 nM 7.7 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Amyloid-beta precursor protein IC50 = 20.0 nM 7.7 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 20.0 nM 7.7 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 8360.0 nM 5.08 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Amyloid-beta precursor protein IC50 = 8360.0 nM 5.08 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Amyloid-beta precursor protein IC50 = 8360.0 nM 5.08 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
24900397 10.1021/ml300324q Beta-secretase 1 2
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine