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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL541388
CHEMBL541388
Compound Name FASUDIL HYDROCHLORIDE
ChEMBL Synonyms Fasudil
Max Phase 0
Trade Names
Molecular Formula C14H18ClN3O2S

Additional synonyms for CHEMBL541388 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.O=S(=O)(N1CCCNCC1)c2cccc3cnccc23
Standard InChI InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4- ...
Download InChI
Standard InChI Key LFVPBERIVUNMGV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL541388

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL541388. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.999
CHEMBL331 Cyclin-dependent kinase 4 Homo sapiens 0.892
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.749
CHEMBL3863 Protein kinase C mu Homo sapiens 0.678
CHEMBL2508 Cyclin-dependent kinase 6 Homo sapiens 0.469
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.454



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.999
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.999
CHEMBL331 Cyclin-dependent kinase 4 Homo sapiens 0.955
CHEMBL3032 Protein kinase N2 Homo sapiens 0.931
CHEMBL3863 Protein kinase C mu Homo sapiens 0.850
CHEMBL4237 Ribosomal protein S6 kinase alpha 5 Homo sapiens 0.740
CHEMBL2508 Cyclin-dependent kinase 6 Homo sapiens 0.637
CHEMBL3384 Protein kinase N1 Homo sapiens 0.631
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.364

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.4 291.1041 1.22 2 62.3 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.73 1.72 -.54 2 20 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL541388. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LFVPBERIVUNMGV-UHFFFAOYSA-N
PubChem SID: 144204375 SID: 170466011 SID: 855669

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL541388



ACToR 105628-07-7
ChEBI 31593
ChemicalBook CB6101699
eMolecules 6719675
EPA CompTox Dashboard DTXSID1045615
FDA SRS SQ04N8S7BR
Mcule MCULE-1014093565
MolPort MolPort-042-676-014 MolPort-003-983-765
PubChem 163751 657249
PubChem: Drugs of the Future 12014414
PubChem: Thomson Pharma 14753037
Selleck Fasudil-HCl(HA-1077)
SureChEMBL SCHEMBL317082

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LFVPBERIVUNMGV-UHFFFAOYSA-N spacer
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