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Compound Detail

CHEMBL1221690

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CC(C)[C@H](CC(=O)NCCn1c(-c2cccnc2)nc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221690
Phase Preclinical
Structure Type MOL
InChI Key VREGTSHBUZCWED-OALUTQOASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
2.04
ALogP
7
HBA
3
HBD
143.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O5
MW 479.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 7.58
Ki 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.41 8.41 3.9 1
Caspase-1
CHEMBL4801
 IC50 7.58 7.58 26.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 3.85 nM 8.41 Inhibition of human ICE 20656488
Caspase-1 IC50 = 26.5 nM 7.58 Inhibition of human ICE 20656488

Literature References

PubMed DOI Target Context # Activities
20656488 10.1016/j.bmcl.2010.07.004 Unchecked 4
20656488 10.1016/j.bmcl.2010.07.004 Caspase-1 2

Data from ChEMBL 36 via Core Engine