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Compound Detail

CHEMBL247932

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COc1cc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(OC)c3)c2)ccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247932
Phase Preclinical
Structure Type MOL
InChI Key WSRSVPOCZJUQPX-DCIPZJNNSA-N
1
Targets
2
Activities
1
Assay Types
17
PK Parameters
9
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
6.18
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O2
MW 428.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 6.0 6.0 1000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 8101.0 ng.hr.mL-1 Mus musculus
AUC 31593.0 ng.hr.mL-1 Mus musculus
AUC 4526.0 ng.hr.mL-1 Mus musculus
AUC 29210.0 ng.hr.mL-1 Mus musculus
Cmax 3296.93 nM Mus musculus
Cmax 30496.06 nM Mus musculus
Cmax 921.65 nM Mus musculus
Cmax 8140.84 nM Mus musculus
F 46.2 % Mus musculus
T1/2 6.04 hr Mus musculus
T1/2 7.3 hr Mus musculus
T1/2 14.5 hr Mus musculus
T1/2 9.4 hr Mus musculus
Tmax 0.4 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 4.7 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 1000.0 nM 6.0 Inhibition of amyloid beta 42 fibril formation by thioflavin T assay 17270435
Amyloid-beta precursor protein IC50 = 1000.0 nM 6.0 Inhibition of amyloid beta fibril aggregation (unknown origin) by thioflavin T f... 23601707

Literature References

PubMed DOI Target Context # Activities
23601707 10.1016/j.bmcl.2013.02.104 Rattus norvegicus 13
23601707 10.1016/j.bmcl.2013.02.104 Brain 8
23601707 10.1016/j.bmcl.2013.02.104 Plasma 8
23601707 10.1016/j.bmcl.2013.02.104 Mus musculus 2
23601707 10.1016/j.bmcl.2013.02.104 Nucleic Acid 2
23601707 10.1016/j.bmcl.2013.02.104 Amyloid-beta precursor protein 2
17270435 10.1016/j.bmcl.2006.10.090 Amyloid-beta precursor protein 1
23601707 10.1016/j.bmcl.2013.02.104 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23601707 10.1016/j.bmcl.2013.02.104 ADMET 1

Data from ChEMBL 36 via Core Engine