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Compound Detail

CHEMBL4175758

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C[C@@]1(c2cc(N/C=C/c3ccc(C#N)cn3)ccc2F)COCC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175758
Phase Preclinical
Structure Type MOL
InChI Key NVOFJZVDBJHVHB-GHOSXJJBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FN5O
MW 351.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.6 6.115 251.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 251.0 nM 6.6 Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... 29809004
Beta-secretase 1 IC50 = 2344.0 nM 5.63 Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... 29809004

Literature References

PubMed DOI Target Context # Activities
29809004 10.1021/acs.jmedchem.8b00304 Beta-secretase 1 2
29809004 10.1021/acs.jmedchem.8b00304 ADMET 2

Data from ChEMBL 36 via Core Engine