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Compound Detail

CHEMBL37630

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37630
Phase Preclinical
Structure Type BOTH
InChI Key LPIARALSGDVZEP-SJVNDZIOSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
-0.76
ALogP
7
HBA
6
HBD
191.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O8
MW 492.53
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.46

Activity Summary

IC50 8 meas. best 8.08
Ki 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 9.15 8.83 0.7 3
Caspase-1
CHEMBL4801
 IC50 8.08 6.76 8.4 5
Caspase-1
CHEMBL4800
 Ki 8.05 8.05 9.0 1
PBMC
CHEMBL613107
 IC50 5.92 5.92 1200.0 1
Interleukin-1 beta
CHEMBL1909490
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 0.7 nM 9.15 Inhibition of human ICE 20656488
Caspase-1 Ki = 0.76 nM 9.12 The compound was tested for inhibition of IL-1 beta converting enzyme in whole h... -
Caspase-1 Ki = 6.0 nM 8.22 Binding affinity towards IL-1 beta converting enzyme (ICE) -
Caspase-1 IC50 = 8.4 nM 8.08 Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni... 19326941
Caspase-1 IC50 = 8.4 nM 8.08 Inhibition of caspase 1 by fluorometric assay 21441025
Caspase-1 Ki = 9.0 nM 8.05 Inhibition of mouse ICE 20656488
Caspase-1 IC50 = 17.0 nM 7.77 Inhibition of human ICE 20656488
PBMC IC50 = 1200.0 nM 5.92 Inhibition of LPS-induced IL1-beta production in human PBMC by ELISA 20656488
Caspase-1 IC50 = 2000.0 nM 5.7 Ability to inhibit IL-1 beta converting enzyme was evaluated in LPS-stimulated h... 9873373
Interleukin-1 beta IC50 = 2000.0 nM 5.7 Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA 21916432
Caspase-1 IC50 = 68000.0 nM 4.17 Amidolytic activity of THP.1 cell lysate against IL-1 beta converting enzyme usi... 9873373

Literature References

PubMed DOI Target Context # Activities
20656488 10.1016/j.bmcl.2010.07.004 Unchecked 5
20656488 10.1016/j.bmcl.2010.07.004 Caspase-1 3
- 10.6019/CHEMBL5724709 Fibroblast 2
9873373 10.1016/s0960-894x(98)00244-3 Caspase-1 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
21916432 10.1021/np2003066 Caspase-1 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
21916432 10.1021/np2003066 Interleukin-1 beta 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-1 1
20656488 10.1016/j.bmcl.2010.07.004 Mus musculus 1
20656488 10.1016/j.bmcl.2010.07.004 PBMC 1
19326941 10.1021/jm900135r Caspase-1 1
- 10.1016/S0960-894X(01)81209-9 Caspase-1 1
- 10.1016/0960-894X(94)85040-2 Caspase-1 1

Data from ChEMBL 36 via Core Engine