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Compound Detail

CHEMBL437105

VRT-18858
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O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437105
Name VRT-18858
Phase Preclinical
Structure Type MOL
InChI Key CUVNEENHHCPUBW-SZMVWBNQSA-N

Known Names

RU-38384 RU38384 Vrt-18858 VRT18858
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
4
Known Names

Molecular Properties

495.5
MW (Da)
0.02
ALogP
7
HBA
3
HBD
166.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Single Enantiomer

Extended Properties

Molecular Formula C24H25N5O7
MW 495.49
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.14

Activity Summary

IC50 6 meas. best 8.89
Ki 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 9.22 9.22 0.6 1
Caspase-1
CHEMBL4801
 IC50 8.89 7.9825 1.3 4
Caspase-1
CHEMBL4800
 Ki 8.15 8.15 7.0 1
PBMC
CHEMBL613107
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 0.6 nM 9.22 Inhibition of human ICE 20656488
Caspase-1 IC50 = 1.3 nM 8.89 Inhibition of caspase 1 (unknown origin) 34823899
Caspase-1 IC50 = 3.4 nM 8.47 Inhibition of human ICE 20656488
Caspase-1 IC50 = 4.0 nM 8.4 Inhibition of ICE 17127070
Caspase-1 Ki = 7.0 nM 8.15 Inhibition of mouse ICE 20656488
PBMC IC50 = 380.0 nM 6.42 Inhibition of LPS-induced IL1-beta production in human PBMC by ELISA 20656488
Caspase-1 IC50 = 670.0 nM 6.17 Inhibition of caspase-1 in LPS stimulated human PMBC cells after 2 hrs by ELISA ... 26422006
Unchecked IC50 = 850.0 nM 6.07 Inhibition of LPS-induced IL-1beta release in PBMC (unknown origin) 34823899

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
17127070 10.1016/j.bmc.2006.11.011 Caspase-1 1
20656488 10.1016/j.bmcl.2010.07.004 PBMC 1
20656488 10.1016/j.bmcl.2010.07.004 Mus musculus 1
26422006 10.1021/acs.jmedchem.5b01091 Caspase-1 1
34823899 10.1016/j.ejmech.2021.114002 Caspase-1 1
34823899 10.1016/j.ejmech.2021.114002 Unchecked 1

Data from ChEMBL 36 via Core Engine