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Compound Detail

CHEMBL2151176

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COc1cc(Nc2nc3c(c(COC4CCCC4)n2)COCC3)ccc1-n1cnc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151176
Phase Preclinical
Structure Type MOL
InChI Key RMRFSIAFQBYBSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.25
ALogP
8
HBA
1
HBD
83.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O3
MW 435.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 Inhibition of gamma secretase assessed as reduction in Abeta42 production 21141968

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
21141968 10.1021/jm101168r Unchecked 1

Data from ChEMBL 36 via Core Engine