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Compound Detail

CHEMBL4161795

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C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)CO[C@@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161795
Phase Preclinical
Structure Type MOL
InChI Key FIONNDWMDHTQML-ZWKOTPCHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.8
MW (Da)
2.90
ALogP
6
HBA
2
HBD
113.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClF2N5O2
MW 405.79
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.97 7.89 10.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 10.7 nM 7.97 Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... 29809004
Beta-secretase 1 IC50 = 15.5 nM 7.81 Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... 29809004

Literature References

PubMed DOI Target Context # Activities
29809004 10.1021/acs.jmedchem.8b00304 ADMET 5
29809004 10.1021/acs.jmedchem.8b00304 Lewis lung carcinoma cell line 3
29809004 10.1021/acs.jmedchem.8b00304 Beta-secretase 1 2
29809004 10.1021/acs.jmedchem.8b00304 Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine