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Compound Detail

CHEMBL3634338

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COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634338
Phase Preclinical
Structure Type MOL
InChI Key RVYZKEKQLMFLLY-JKSUJKDBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
1.03
ALogP
8
HBA
2
HBD
124.6
PSA (Ų)
0.83
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 C16H17FN6O3
MW 360.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.13 6.86 74.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 74.0 nM 7.13 Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/... 26378740
Beta-secretase 1 IC50 = 257.0 nM 6.59 Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 asse... 26378740

Literature References

PubMed DOI Target Context # Activities
26378740 10.1021/acs.jmedchem.5b01101 Beta-secretase 1 2
26378740 10.1021/acs.jmedchem.5b01101 No relevant target 1

Data from ChEMBL 36 via Core Engine