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Compound Detail

CHEMBL2070936

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N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070936
Phase Preclinical
Structure Type MOL
InChI Key GHDIYQHGVKVLJX-RTBURBONSA-N
4
Targets
8
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.45
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.85
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 C22H27FN4O2
MW 398.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.82 7.8133 15.0 3
Cathepsin B
CHEMBL4072
 IC50 6.0 5.98 1000.0 2
Cathepsin S
CHEMBL2954
 IC50 5.9 5.89 1258.9 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.5 4.5 31622.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.2 mL.min-1.g-1 Homo sapiens
CL 36.0 mL.min-1.kg-1 Rattus norvegicus
CL 36.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
F - % Rattus norvegicus
Fu 0.53 - Rattus norvegicus
Fu 0.5 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 15.0 nM 7.82 Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... 22984809
Cathepsin K IC50 = 15.0 nM 7.82 Inhibition of cathepsin-k 22984809
Cathepsin K IC50 = 15.85 nM 7.8 Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... 22858142
Cathepsin B IC50 = 1000.0 nM 6.0 Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... 22858142
Cathepsin B IC50 = 1090.0 nM 5.96 Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... 22984809
Cathepsin S IC50 = 1258.93 nM 5.9 Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate... 22858142
Cathepsin S IC50 = 1310.0 nM 5.88 Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... 22984809
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 31622.78 nM 4.5 Inhibition of human ERG 22858142

Literature References

PubMed DOI Target Context # Activities
22984809 10.1021/jm301119s Rattus norvegicus 6
22984809 10.1021/jm301119s Cathepsin K 2
22858142 10.1016/j.bmcl.2012.07.012 No relevant target 2
22984809 10.1021/jm301119s No relevant target 2
22984809 10.1021/jm301119s Liver microsomes 2
22984809 10.1021/jm301119s Plasma 2
22984809 10.1021/jm301119s Hepatocyte 1
- 10.6019/CHEMBL3301361 No relevant target 1
22984809 10.1021/jm301119s Procathepsin L 1
22984809 10.1021/jm301119s Cathepsin S 1
22984809 10.1021/jm301119s Cathepsin B 1
22858142 10.1016/j.bmcl.2012.07.012 Cathepsin K 1
22858142 10.1016/j.bmcl.2012.07.012 Hepatocyte 1
22858142 10.1016/j.bmcl.2012.07.012 Liver microsomes 1
22858142 10.1016/j.bmcl.2012.07.012 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22858142 10.1016/j.bmcl.2012.07.012 Cathepsin B 1
22858142 10.1016/j.bmcl.2012.07.012 Cathepsin S 1
22858142 10.1016/j.bmcl.2012.07.012 Procathepsin L 1

Data from ChEMBL 36 via Core Engine