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Compound Detail

CHEMBL471579

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CC(C)Nc1nc(C#N)nc(N2CCOCC2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471579
Phase Preclinical
Structure Type MOL
InChI Key UKQNFXPDHXNYJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
0.59
ALogP
7
HBA
2
HBD
100.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N6O
MW 262.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.25 6.25 560.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 53.33 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 560.0 nM 6.25 Inhibition of cathepsin K 19231183

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 2
19231183 10.1016/j.bmcl.2009.01.110 Cathepsin K 1
19231183 10.1016/j.bmcl.2009.01.110 No relevant target 1

Data from ChEMBL 36 via Core Engine