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Compound Detail

CHEMBL2152916

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152916
Phase Preclinical
Structure Type MOL
InChI Key ZTHSMBOBTMQWJX-SCTJWGJOSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.56
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.78
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 C23H27N3O
MW 361.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.56

Activity Summary

IC50 12 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 8.66 8.524 2.2 5
Beta-secretase 1
CHEMBL4822
 IC50 8.66 7.3771 2.2 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 2.2 nM 8.66 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Amyloid-beta precursor protein IC50 = 2.2 nM 8.66 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Amyloid-beta precursor protein IC50 = 2.2 nM 8.66 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Amyloid-beta precursor protein IC50 = 2.3 nM 8.64 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 4.6 nM 8.34 Inhibition of BACE by secreted APPbeta release assay 24900397
Amyloid-beta precursor protein IC50 = 4.6 nM 8.34 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 4.8 nM 8.32 Inhibition of BACE by TR-FRET assay 24900397
Beta-secretase 1 IC50 = 4.8 nM 8.32 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Amyloid-beta precursor protein IC50 = 4.8 nM 8.32 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 4.8 nM 8.32 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 14500.0 nM 4.84 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Beta-secretase 1 IC50 = 14500.0 nM 4.84 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -

Literature References

PubMed DOI Target Context # Activities
24900397 10.1021/ml300324q Beta-secretase 1 2

Data from ChEMBL 36 via Core Engine