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Compound Detail

CHEMBL2152915

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152915
Phase Preclinical
Structure Type MOL
InChI Key MQWMIBOBCNOFGX-TYRCWPPYSA-N
2
Targets
12
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.0
MW (Da)
4.99
ALogP
5
HBA
1
HBD
83.8
PSA (Ų)
0.72
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 C25H25ClN4O
MW 432.96
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.03

Activity Summary

IC50 12 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 9.59 8.955 0.3 6
Beta-secretase 1
CHEMBL4822
 IC50 9.2 8.74 0.6 6

Pharmacokinetic Data

Parameter Value Units Species
CL 12.59 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 0.26 nM 9.59 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 0.5 nM 9.3 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Amyloid-beta precursor protein IC50 = 0.63 nM 9.2 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 0.63 nM 9.2 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 0.72 nM 9.14 Inhibition of BACE by secreted APPbeta release assay 24900397
Amyloid-beta precursor protein IC50 = 0.72 nM 9.14 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 1.6 nM 8.8 Inhibition of BACE by TR-FRET assay 24900397
Beta-secretase 1 IC50 = 1.6 nM 8.8 Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... -
Amyloid-beta precursor protein IC50 = 1.6 nM 8.8 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 1.6 nM 8.8 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
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)... -

Literature References

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

Data from ChEMBL 36 via Core Engine