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Compound Detail

CHEMBL203665

RELACATIB
🧪 Phase II
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🧪 Phase II
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203665
Name RELACATIB
Phase Phase II
Structure Type MOL
InChI Key BWYBBMQLUKXECQ-GIVPXCGWSA-N

Known Names

Relacatib SB-462795
8
Targets
14
Activities
2
Assay Types
10
PK Parameters
20
Publications
2
Known Names

Molecular Properties

540.6
MW (Da)
2.90
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product Chemical Probe
USAN Stem -catib
USAN Year 2006

Extended Properties

Molecular Formula C27H32N4O6S
MW 540.64
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 9.3
Ki 7 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 10.39 10.39 0.0 2
Cathepsin L2
CHEMBL3272
 Ki 10.2 10.2 0.1 1
Procathepsin L
CHEMBL3837
 Ki 10.17 10.17 0.1 1
Cathepsin K
CHEMBL268
 IC50 9.3 9.3 0.5 1
Cathepsin K
CHEMBL3349
 IC50 9.3 9.3 0.5 1
Cathepsin S
CHEMBL2954
 Ki 8.8 8.8 1.6 1
Procathepsin L
CHEMBL3837
 IC50 8.7 8.7 2.0 1
Cathepsin S
CHEMBL2954
 IC50 8.1 8.1 8.0 1
Cathepsin K
CHEMBL3034
 Ki 8.1 8.1 8.0 1
Cathepsin B
CHEMBL4072
 Ki 7.89 7.89 13.0 1
Cathepsin B
CHEMBL4072
 IC50 7.85 7.85 14.0 1
Osteoclast
CHEMBL612548
 IC50 7.82 7.76 15.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 19.5 mL.min-1.kg-1 Rattus norvegicus
CL 11.7 mL.min-1.kg-1 Macaca fascicularis
CL 11.7 mL.min-1.kg-1 Macaca fascicularis
CL 19.5 mL.min-1.kg-1 Rattus norvegicus
F 89.4 % Rattus norvegicus
F 27.6 % Macaca fascicularis
F 28.0 % Macaca fascicularis
F 89.0 % Rattus norvegicus
T1/2 1.817 hr Rattus norvegicus
T1/2 2.8 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 0.041 nM 10.39 Inhibition of human cathepsin K 16509577
Cathepsin K Ki = 0.041 nM 10.39 Inhibition of cathepsin K 20218623
Cathepsin L2 Ki = 0.063 nM 10.2 Inhibition of human cathepsin V 16509577
Procathepsin L Ki = 0.068 nM 10.17 Inhibition of human cathepsin L 16509577
Cathepsin K IC50 = 0.5 nM 9.3 Inhibition of rabbit cathepsin K 18226527
Cathepsin K IC50 = 0.5 nM 9.3 Inhibition of humanized rabbit cathepsin K 18226527
Cathepsin S Ki = 1.6 nM 8.8 Inhibition of human cathepsin S 16509577
Procathepsin L IC50 = 2.0 nM 8.7 Inhibition of cathepsin L in human HepG2 cells 18226527
Cathepsin S IC50 = 8.0 nM 8.1 Inhibition of cathepsin S in human ramos cells 18226527
Cathepsin K Ki = 8.0 nM 8.1 Inhibition of rat cathepsin K 16509577
Cathepsin B Ki = 13.0 nM 7.89 Inhibition of human cathepsin B 16509577
Cathepsin B IC50 = 14.0 nM 7.85 Inhibition of cathepsin B in human HepG2 cells 18226527
Osteoclast IC50 = 15.0 nM 7.82 Inhibition of bone resorption in rabbit osteoclast 18226527
Osteoclast IC50 = 20.0 nM 7.7 Effect on collagen accumulation in osteoclast bone resorption assay 16509577

Literature References

PubMed DOI Target Context # Activities
20218623 10.1021/jm9018756 Cynomolgus monkey 9
20218623 10.1021/jm9018756 Unchecked 4
16509577 10.1021/jm050915u Rattus norvegicus 4
16509577 10.1021/jm050915u Cynomolgus monkey 4
20218623 10.1021/jm9018756 Rattus norvegicus 3
16509577 10.1021/jm050915u Cathepsin K 2
18226527 10.1016/j.bmcl.2007.12.047 Cathepsin K 2
16509577 10.1021/jm050915u ADMET 1
20218623 10.1021/jm9018756 Cathepsin K 1
18226527 10.1016/j.bmcl.2007.12.047 Cathepsin S 1
18226527 10.1016/j.bmcl.2007.12.047 Procathepsin L 1
18226527 10.1016/j.bmcl.2007.12.047 Cathepsin B 1
18226527 10.1016/j.bmcl.2007.12.047 Osteoclast 1
16509577 10.1021/jm050915u MDCK 1
16509577 10.1021/jm050915u Plasma 1
16509577 10.1021/jm050915u Osteoclast 1
16509577 10.1021/jm050915u Cathepsin S 1
16509577 10.1021/jm050915u Cathepsin L2 1
16509577 10.1021/jm050915u Procathepsin L 1
16509577 10.1021/jm050915u Cathepsin B 1

Data from ChEMBL 36 via Core Engine