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Compound Detail

CHEMBL1221691

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Cc1cc2nc(C)n(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221691
Phase Preclinical
Structure Type MOL
InChI Key BNIWJQPFFORGLN-ROUUACIJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
1.90
ALogP
6
HBA
3
HBD
130.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O5
MW 444.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 8.04
Ki 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.9 8.9 1.3 1
Caspase-1
CHEMBL4801
 IC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 1.26 nM 8.9 Inhibition of human ICE 20656488
Caspase-1 IC50 = 9.18 nM 8.04 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