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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103819
CHEMBL2103819
Compound Name ROLOFYLLINE
ChEMBL Synonyms KW-3902 | ROLOFYLLINE | MK-7418
Max Phase 3
Trade Names
Molecular Formula C20H28N4O2

Additional synonyms for CHEMBL2103819 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)[C@@]34CC5CC(C[C@H]3C5)C4
Standard InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26) ...
Download InChI
Standard InChI Key PJBFVWGQFLYWCB-NFUJFADFSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2103819

Molecule Features

CHEMBL2103819 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine A1 receptor antagonist Adenosine A1 receptor PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HEART FAILURED006333EFO:0003144HEART FAILURE3ClinicalTrials
HEART FAILURED006333EFO:0000373CONGESTIVE HEART FAILURE3ClinicalTrials

Clinical Data

ClinicalTrials.gov ROLOFYLLINE
The Cochrane Collaboration ROLOFYLLINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103819. 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
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.999
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.995
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.962
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.801
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.327



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 0.999
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.998
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.997
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.428

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.5 356.2212 3.8 5 69.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.26 2.48 4.53 4.53 1 26 0.87

Structural Alerts

There are no structural alerts for CHEMBL2103819

Compound Cross References

ChemSpider ChemSpider:PJBFVWGQFLYWCB-NFUJFADFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103819




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