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Compound Detail

CHEMBL3634125

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COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634125
Phase Preclinical
Structure Type MOL
InChI Key VDDPPIGLCDMNCU-DLBZAZTESA-N
2
Targets
5
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
1.77
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.84
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 C17H17F2N5O3
MW 377.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 5 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.04 7.94 9.1 4
Cytochrome P450 2D6
CHEMBL289
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.044 - Rattus norvegicus
Fu 0.6 - Homo sapiens
Fu 0.28 - Mus musculus
Fu 0.34 - Canis lupus familiaris
Fu 0.28 - Mus musculus
Fu 0.044 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 9.1 nM 8.04 Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 asse... 26378740
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/... 26378740
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... 29809004
Beta-secretase 1 IC50 = 13.2 nM 7.88 Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... 29809004
Cytochrome P450 2D6 IC50 = 600.0 nM 6.22 Inhibition of human recombinant CYP2D6 by fluorescence assay 26378740

Literature References

PubMed DOI Target Context # Activities
29809004 10.1021/acs.jmedchem.8b00304 ADMET 4
26378740 10.1021/acs.jmedchem.5b01101 ADMET 4
29809004 10.1021/acs.jmedchem.8b00304 Mus musculus 3
29809004 10.1021/acs.jmedchem.8b00304 Lewis lung carcinoma cell line 3
26378740 10.1021/acs.jmedchem.5b01101 Plasma 3
26378740 10.1021/acs.jmedchem.5b01101 Beta-secretase 1 2
29809004 10.1021/acs.jmedchem.8b00304 Voltage-gated inwardly rectifying potassium channel KCNH2 2
29809004 10.1021/acs.jmedchem.8b00304 Beta-secretase 1 2
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 2D6 2
26378740 10.1021/acs.jmedchem.5b01101 Brain 2
26378740 10.1021/acs.jmedchem.5b01101 Liver microsome 2
26378740 10.1021/acs.jmedchem.5b01101 No relevant target 2
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 2C9 1
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 2C19 1
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 3A4 1
26378740 10.1021/acs.jmedchem.5b01101 Unchecked 1
26378740 10.1021/acs.jmedchem.5b01101 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26378740 10.1021/acs.jmedchem.5b01101 Nucleic Acid 1
26378740 10.1021/acs.jmedchem.5b01101 Mus musculus 1
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine