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Compound Detail

CHEMBL1221596

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CC(C)[C@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)N[C@H](C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221596
Phase Preclinical
Structure Type MOL
InChI Key RLTMXFUHUPRYDG-WMZOPIPTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.16
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O5
MW 403.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.11
Ki 1 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 5.99 5.99 1020.0 1
Caspase-1
CHEMBL4801
 IC50 5.11 5.11 7810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 1020.0 nM 5.99 Inhibition of human ICE 20656488
Caspase-1 IC50 = 7810.0 nM 5.11 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