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Compound Detail

CHEMBL3965844

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1C21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965844
Phase Preclinical
Structure Type MOL
InChI Key XSPYGYYSPGDIRH-SCTJWGJOSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.52
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4O
MW 408.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.10

Activity Summary

IC50 10 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 9.24 8.7767 0.6 6
Beta-secretase 1
CHEMBL4822
 IC50 8.96 8.47 1.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 0.57 nM 9.24 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 0.67 nM 9.17 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 0.97 nM 9.01 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 1.1 nM 8.96 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 1.1 nM 8.96 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 2.3 nM 8.64 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Amyloid-beta precursor protein IC50 = 2.3 nM 8.64 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 2.3 nM 8.64 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Amyloid-beta precursor protein IC50 = 23.0 nM 7.64 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 23.0 nM 7.64 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -

Data from ChEMBL 36 via Core Engine