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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1237122
CHEMBL1237122
Compound Name CARBOPROST
ChEMBL Synonyms U-32,921 | HEMABATE | CARBOPROST | CARBOPROST TROMETHAMINE | CARBOPROST TROMETANOL | U-32,921E
Max Phase 4 (Approved)
Trade Names HEMABATE
Molecular Formula C21H36O5

Additional synonyms for CHEMBL1237122 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC ...
Download SMILES
Standard InChI InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-1 ...
Download InChI
Standard InChI Key DLJKPYFALUEJCK-IIELGFQLSA-N

Sources

  • British National Formulary
  • Orange Book
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1237122

Molecule Features

CHEMBL1237122 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Prostanoid FP receptor agonist Prostanoid FP receptor KEGG PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Postpartum HemorrhageD0064734DailyMed

Clinical Data

ClinicalTrials.gov CARBOPROST
The Cochrane Collaboration CARBOPROST

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1237122. 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
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.998
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.997
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.991
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.958
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.950
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.786



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 1.000
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL1995 Prostanoid IP receptor Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 1.000
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.998
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 0.997
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.996
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.995
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.994
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.820
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 0.642
CHEMBL3321 Monoglyceride lipase Rattus norvegicus 0.556

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.5 368.2563 3.43 12 97.99 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 3 .39 0 26 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL1237122. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G02 - OTHER GYNECOLOGICALS
G02A - UTEROTONICS
G02AD - Prostaglandins
G02AD04 - carboprost

ChemSpider ChemSpider:DLJKPYFALUEJCK-IIELGFQLSA-N
DailyMed carboprost tromethamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1237122



ACToR 35700-23-3 59286-19-0
DrugCentral 502
eMolecules 32453022
EPA CompTox Dashboard DTXSID4022739
FDA SRS 7B5032XT6O
KEGG Ligand C06872
LipidMaps LMFA03010080
MolPort MolPort-006-391-948
Nikkaji J17.442D
PubChem 5281075
PubChem: Thomson Pharma 50085213
SureChEMBL SCHEMBL433553
ZINC ZINC000016343305

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