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Compound Detail

CHEMBL3634341

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Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634341
Phase Preclinical
Structure Type MOL
InChI Key CQTYPCIWXALTQA-ZWKOTPCHSA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
3.33
ALogP
5
HBA
2
HBD
89.6
PSA (Ų)
0.84
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 C18H17ClF2N4O2
MW 394.81
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.48 8.32 3.3 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.01 - Rattus norvegicus
Fu 0.11 - Homo sapiens
Fu 0.05 - Mus musculus
Fu - - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 3.3 nM 8.48 Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 asse... 26378740
Beta-secretase 1 IC50 = 6.9 nM 8.16 Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/... 26378740

Literature References

PubMed DOI Target Context # Activities
26378740 10.1021/acs.jmedchem.5b01101 ADMET 4
26378740 10.1021/acs.jmedchem.5b01101 Plasma 3
26378740 10.1021/acs.jmedchem.5b01101 Beta-secretase 1 2
26378740 10.1021/acs.jmedchem.5b01101 Liver microsome 2
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 2D6 2
26378740 10.1021/acs.jmedchem.5b01101 No relevant target 1
26378740 10.1021/acs.jmedchem.5b01101 Brain 1
26378740 10.1021/acs.jmedchem.5b01101 Cytochrome P450 1A2 1
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 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine