Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3627987

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3627987
Phase Preclinical
Structure Type BOTH
InChI Key IUWLAPVMXODHTM-UWLXSEQGSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1006.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H71N15O9S2
MW 1006.27

Activity Summary

Ki 6 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Botulinum neurotoxin type A
CHEMBL5192
 Ki 7.91 7.305 12.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Botulinum neurotoxin type A Ki = 12.3 nM 7.91 Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated ... 26522088
Botulinum neurotoxin type A Ki = 26.4 nM 7.58 Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated w... 26522088
Botulinum neurotoxin type A Ki = 39.2 nM 7.41 Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue pre... 26522088
Botulinum neurotoxin type A Ki = 46.0 nM 7.34 Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated w... 26522088
Botulinum neurotoxin type A Ki = 156.7 nM 6.8 Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated w... 26522088
Botulinum neurotoxin type A Ki = 161.9 nM 6.79 Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated w... 26522088

Literature References

PubMed DOI Target Context # Activities
26522088 10.1016/j.bmc.2015.10.024 Botulinum neurotoxin type A 9
26522088 10.1016/j.bmc.2015.10.024 Unchecked 1

Data from ChEMBL 36 via Core Engine