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Compound Detail

CHEMBL2070937

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N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070937
Phase Preclinical
Structure Type MOL
InChI Key ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
6
Targets
6
Activities
1
Assay Types
10
PK Parameters
18
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
2.92
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.79
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 C23H27N5O2S
MW 437.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.0 8.0 10.0 1
Cathepsin K
CHEMBL2069160
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.2 7.2 63.1 1
Cathepsin S
CHEMBL2954
 IC50 6.2 6.2 631.0 1
Cathepsin B
CHEMBL4072
 IC50 5.8 5.8 1584.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.1 7943.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.0 mL.min-1.g-1 Homo sapiens
CL 47.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Canis lupus familiaris
F 20.0 % Rattus norvegicus
F 78.0 % Canis lupus familiaris
Fu 0.16 - Canis lupus familiaris
Fu 0.17 - Rattus norvegicus
Fu 0.17 - Homo sapiens
T1/2 0.8 hr Rattus norvegicus
T1/2 1.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 10.0 nM 8.0 Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... 22858142
Cathepsin K IC50 = 18.0 nM 7.75 Inhibition of dog recombinant cathepsin K using Z-Phe-Arg-AMC as substrate prein... 22858142
Unchecked IC50 = 63.1 nM 7.2 Inhibition of osteoclast differentiation in M-CSF-stimulated human bone marrow-d... 22858142
Cathepsin S IC50 = 630.96 nM 6.2 Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate... 22858142
Cathepsin B IC50 = 1584.89 nM 5.8 Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... 22858142
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7943.28 nM 5.1 Inhibition of human ERG 22858142

Literature References

PubMed DOI Target Context # Activities
22858142 10.1016/j.bmcl.2012.07.012 Canis familiaris 5
22858142 10.1016/j.bmcl.2012.07.012 Rattus norvegicus 4
22858142 10.1016/j.bmcl.2012.07.012 Plasma 4
22858142 10.1016/j.bmcl.2012.07.012 Unchecked 2
22858142 10.1016/j.bmcl.2012.07.012 Cathepsin K 2
22858142 10.1016/j.bmcl.2012.07.012 Hepatocyte 2
22858142 10.1016/j.bmcl.2012.07.012 No relevant target 2
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 Cytochrome P450 3A4 1
22858142 10.1016/j.bmcl.2012.07.012 Cytochrome P450 2D6 1
22858142 10.1016/j.bmcl.2012.07.012 Cytochrome P450 2C9 1
22858142 10.1016/j.bmcl.2012.07.012 Cytochrome P450 2C19 1
22858142 10.1016/j.bmcl.2012.07.012 Cytochrome P450 1A2 1
22858142 10.1016/j.bmcl.2012.07.012 ADMET 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