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Compound Detail

CHEMBL3951608

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

Basic Information

ChEMBL ID CHEMBL3951608
Phase Preclinical
Structure Type MOL
InChI Key POIRYFHGYWLALK-AHLJTMJASA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.20
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.75
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 C24H31N3O
MW 377.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.49

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 8.3 7.9883 5.0 6
Beta-secretase 1
CHEMBL4822
 IC50 7.82 6.952 15.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 5.0 nM 8.3 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 5.0 nM 8.3 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 7.1 nM 8.15 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 15.0 nM 7.82 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Amyloid-beta precursor protein IC50 = 15.0 nM 7.82 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 15.0 nM 7.82 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 21.0 nM 7.68 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Amyloid-beta precursor protein IC50 = 21.0 nM 7.68 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Amyloid-beta precursor protein IC50 = 21.0 nM 7.68 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 1910.0 nM 5.72 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Beta-secretase 1 IC50 = 1910.0 nM 5.72 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -

Data from ChEMBL 36 via Core Engine