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Compound Detail

CHEMBL2152914

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CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152914
Phase Preclinical
Structure Type MOL
InChI Key WKDNQONLGXOZRG-HDVKRFLQSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.75
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 C26H28N4O
MW 412.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.51

Activity Summary

IC50 13 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 10.0 7.9357 0.1 7
Beta-secretase 1
CHEMBL4822
 IC50 9.55 8.04 0.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 0.1 nM 10.0 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 0.28 nM 9.55 Inhibition of BACE by secreted APPbeta release assay 24900397
Amyloid-beta precursor protein IC50 = 0.28 nM 9.55 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 0.3 nM 9.52 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 2.2 nM 8.66 Inhibition of BACE by TR-FRET assay 24900397
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... -
Beta-secretase 1 IC50 = 2.2 nM 8.66 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Amyloid-beta precursor protein IC50 = 25.0 nM 7.6 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 25.0 nM 7.6 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Amyloid-beta precursor protein IC50 = 7720.0 nM 5.11 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Amyloid-beta precursor protein IC50 = 7720.0 nM 5.11 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 7720.0 nM 5.11 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
24900397 10.1021/ml300324q Beta-secretase 1 2

Data from ChEMBL 36 via Core Engine