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Compound Detail

CHEMBL3667410

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NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667410
Phase Preclinical
Structure Type MOL
InChI Key RNPOMBJFPXUWGB-YTEVENLXSA-N
6
Targets
8
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
2.93
ALogP
8
HBA
2
HBD
109.4
PSA (Ų)
0.58
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 C22H18F3N7OS
MW 485.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.92 9.92 0.1 1
Beta-secretase 2
CHEMBL2525
 IC50 9.41 9.41 0.4 1
Beta-secretase 1
CHEMBL4593
 IC50 9.32 9.32 0.5 1
Beta-secretase 1
CHEMBL4822
 IC50 9.26 9.2333 0.6 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.75 6.75 180.0 1
Cathepsin D
CHEMBL2581
 IC50 4.1 4.1 80000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.8 mL.min-1.kg-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Canis lupus familiaris
F 72.0 % Rattus norvegicus
Fu 0.041 - Homo sapiens
Fu 0.022 - Rattus norvegicus
Fu 0.017 - Mus musculus
Fu 0.026 - Mus musculus
Fu 0.00079 - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.12 nM 9.92 In vivo inhibition of BACE1 in dog assessed as reduction in amyloid-beta level a... 34081466
Beta-secretase 2 IC50 = 0.388 nM 9.41 Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... 34081466
Beta-secretase 1 IC50 = 0.481 nM 9.32 Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Am... 34081466
Beta-secretase 1 IC50 = 0.554 nM 9.26 FRET Assay: Serial dilutions of test compounds are prepared as described above. ... -
Beta-secretase 1 IC50 = 0.603 nM 9.22 Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... 34081466
Beta-secretase 1 IC50 = 0.603 nM 9.22 FRET Assay: Serial dilutions of test compounds are prepared as described above. ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 180.0 nM 6.75 Inhibition of human ERG 34081466
Cathepsin D IC50 = 80000.0 nM 4.1 Inhibition of human Cathepsin D by FRET assay 34081466

Literature References

PubMed DOI Target Context # Activities
34081466 10.1021/acs.jmedchem.1c00489 ADMET 16
34081466 10.1021/acs.jmedchem.1c00489 No relevant target 2
34081466 10.1021/acs.jmedchem.1c00489 Beta-secretase 1 2
34081466 10.1021/acs.jmedchem.1c00489 Unchecked 2
34081466 10.1021/acs.jmedchem.1c00489 Cathepsin D 1
34081466 10.1021/acs.jmedchem.1c00489 ATP-dependent translocase ABCB1 1
34081466 10.1021/acs.jmedchem.1c00489 Beta-secretase 2 1
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 2C9 1
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 2D6 1
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 3A4 1
34081466 10.1021/acs.jmedchem.1c00489 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine