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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL760
CHEMBL760
Compound Name ANAGRELIDE
ChEMBL Synonyms AGRYLIN | Xagrid | AGRELIN | Agrylin | XAGRID | ANAGRELIDE HYDROCHLORIDE | ANAGRELIDE | BL-4162A
Max Phase 4 (Approved)
Trade Names AGRELIN | XAGRID | ANAGRELIDE HYDROCHLORIDE | AGRYLIN
Molecular Formula C10H7Cl2N3O

Additional synonyms for CHEMBL760 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
Standard InChI InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10( ...
Download InChI
Standard InChI Key OTBXOEAOVRKTNQ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL760

Molecule Features

CHEMBL760 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Phosphodiesterase 3 inhibitor Phosphodiesterase 3 FDA PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000616neoplasm4ATC
Thrombocythemia, EssentialD013920EFO:0000479essential thrombocythemia4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
Myeloproliferative DisordersD009196EFO:0004251myeloproliferative disorder2ClinicalTrials
ThrombosisD013927HP:0004419Recurrent thrombophlebitis4DailyMed

Clinical Data

ClinicalTrials.gov ANAGRELIDE
The Cochrane Collaboration ANAGRELIDE

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 CHEMBL760. 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
CHEMBL3426 Serotonin 5a (5-HT5a) receptor Homo sapiens 0.999
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.741
CHEMBL228 Serotonin transporter Homo sapiens 0.363

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3426 Serotonin 5a (5-HT5a) receptor Homo sapiens 0.999
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.786
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.345
CHEMBL228 Serotonin transporter Homo sapiens 0.343
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.312

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
256.1 254.9966 1.93 0 44.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.79 - 2.13 2.13 1 16 0.77

Structural Alerts

There are no structural alerts for CHEMBL760

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XX - Other antineoplastic agents
L01XX35 - anagrelide

ChemSpider ChemSpider:OTBXOEAOVRKTNQ-UHFFFAOYSA-N
DailyMed anagrelide hydrochloride
PubChem SID: 124892336 SID: 26755034
Wikipedia Anagrelide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL760



BindingDB 50000334
ChEBI 142290
DrugBank DB00261
DrugCentral 209
eMolecules 901387 2726176
FDA SRS K9X45X0051
Guide to Pharmacology 7114
Human Metabolome Database HMDB0014406
IBM Patent System 4127CE9007A9A0ECDBE20DA23C11D686 4CF97E6ECEF2B3B3B5E5382EDFF929B5
LINCS LSM-3380
MolPort MolPort-005-934-314 MolPort-003-844-624
Nikkaji J18.596E
PharmGKB PA164742986
PubChem 2182
PubChem: Thomson Pharma 14774505 14798804
SureChEMBL SCHEMBL9411
ZINC ZINC000003871541

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