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Compound Detail

CHEMBL284939

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CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284939
Phase Preclinical
Structure Type MOL
InChI Key KRMYDWCAHQJBOD-HEVIKAOCSA-N
5
Targets
12
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

709.8
MW (Da)
4.27
ALogP
9
HBA
2
HBD
143.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H47N5O7
MW 709.84
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -1.10

Activity Summary

Ki 8 meas. best 10.0
IC50 4 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 10.0 10.0 0.1 1
Procathepsin L
CHEMBL3837
 Ki 9.31 9.115 0.5 2
Cathepsin K
CHEMBL3034
 Ki 8.32 8.32 4.8 1
Cathepsin S
CHEMBL2954
 IC50 8.08 7.055 8.3 2
Cathepsin S
CHEMBL2954
 Ki 8.08 7.965 8.3 2
Cathepsin K
CHEMBL268
 IC50 7.52 7.52 30.0 2
Cathepsin B
CHEMBL4072
 Ki 7.0 7.0 100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 39.7 mL.min-1.kg-1 Rattus norvegicus
T1/2 5.633 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 0.1 nM 10.0 Inhibition of human cathepsin K using Z-Lys-Gln-Lys-Leu-Arg-AMC as substrate aft... 21733692
Procathepsin L Ki = 0.49 nM 9.31 Inhibitory activity against Human cathepsin L 11311061
Procathepsin L Ki = 1.2 nM 8.92 Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 1 hr by f... 21733692
Cathepsin K Ki = 4.8 nM 8.32 Inhibitory activity against Rat cathepsin K 11311061
Cathepsin S IC50 = 8.3 nM 8.08 Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fl... 21733692
Cathepsin S Ki = 8.3 nM 8.08 Inhibition of human cathepsin S using Z-Lys-Gln-Lys-Leu-Arg-AMC as substrate aft... 21733692
Cathepsin S Ki = 14.0 nM 7.85 Inhibitory activity against Human cathepsin S 11311061
Cathepsin K IC50 = 30.0 nM 7.52 In vitro cell based assay for measuring the IC50 values of osteoblast resorption... 11311061
Cathepsin K IC50 = 30.0 nM 7.52 In vitro IC50 value was measured using in situ cytochem assay. 11311061
Cathepsin B Ki = 100.0 nM 7.0 Inhibitory activity against Human cathepsin B 11311061
Cathepsin S IC50 = 940.0 nM 6.03 Inhibition of cathepsin S in human Raji cells assessed as decrease in cell surfa... 21733692

Literature References

PubMed DOI Target Context # Activities
11311061 10.1021/jm000481x Cathepsin K 4
11311061 10.1021/jm000481x Rattus norvegicus 3
21733692 10.1016/j.bmcl.2011.06.045 Cathepsin S 3
11311061 10.1021/jm000481x Procathepsin L 1
11311061 10.1021/jm000481x Cathepsin S 1
11311061 10.1021/jm000481x Cathepsin B 1
11311061 10.1021/jm000481x ADMET 1
11311061 10.1021/jm000481x No relevant target 1
21733692 10.1016/j.bmcl.2011.06.045 Cathepsin K 1
21733692 10.1016/j.bmcl.2011.06.045 Procathepsin L 1

Data from ChEMBL 36 via Core Engine