ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1084617
CHEMBL1084617
Compound Name TEMANOGREL
ChEMBL Synonyms TEMANOGREL | TEMANOGREL HYDROCHLORIDE | APD791
Max Phase 1
Trade Names
Molecular Formula C24H28N4O4

Additional synonyms for CHEMBL1084617 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C(=O)Nc2ccc(OCCN3CCOCC3)c(c2)c4ccnn4C
Standard InChI InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18- ...
Download InChI
Standard InChI Key ZEOQUKRCASTCFR-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1084617

Molecule Features

CHEMBL1084617 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 2a (5-HT2a) receptor inverse agonist Serotonin 2a (5-HT2a) receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acute Coronary SyndromeD054058EFO:0005672acute coronary syndrome1ClinicalTrials

Clinical Data

ClinicalTrials.gov TEMANOGREL
The Cochrane Collaboration TEMANOGREL

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 CHEMBL1084617. 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
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.991
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.991
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.943
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.852
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.848
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.844
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.690
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.546
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.496
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.270
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.230



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.970
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.969
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.967
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.922
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.895
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.628
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.626
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.623
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.614
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
436.5 436.2111 3.06 8 77.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.88 6.38 1.93 1.89 3 32 0.58

Structural Alerts

There are no structural alerts for CHEMBL1084617

Compound Cross References

ChemSpider ChemSpider:ZEOQUKRCASTCFR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1084617



BindingDB 50319423
EPA CompTox Dashboard DTXSID70237321
FDA SRS F42Z27575A
IBM Patent System 748FA04DC144B70A0118DDB2F1A98DD6
MolPort MolPort-046-417-872
Nikkaji J2.595.801B
PubChem 11604525
PubChem: Thomson Pharma 16707290
SureChEMBL SCHEMBL1166554
ZINC ZINC000035920376

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