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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63857
CHEMBL63857
Compound Name PHENOLPHTHALEIN
ChEMBL Synonyms EX-LAX | PRULET | PHENOLPHTHALEIN
Max Phase 4 (Approved)
Trade Names PRULET | EX-LAX
Molecular Formula C20H14O4

Additional synonyms for CHEMBL63857 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
Standard InChI InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12- ...
Download InChI
Standard InChI Key KJFMBFZCATUALV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL63857

Molecule Features

CHEMBL63857 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PHENOLPHTHALEIN
The Cochrane Collaboration PHENOLPHTHALEIN

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 CHEMBL63857. 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
CHEMBL4561 Neuropeptide Y receptor type 5 Homo sapiens 0.998
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.994
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.984
CHEMBL236 Delta opioid receptor Homo sapiens 0.977
CHEMBL242 Estrogen receptor beta Homo sapiens 0.881
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.858
CHEMBL233 Mu opioid receptor Homo sapiens 0.749
CHEMBL237 Kappa opioid receptor Homo sapiens 0.722
CHEMBL6137 Thymidylate synthase Escherichia coli 0.608
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.574
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.548
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.351
CHEMBL2622 Aldose reductase Rattus norvegicus 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL6137 Thymidylate synthase Escherichia coli 0.999
CHEMBL4561 Neuropeptide Y receptor type 5 Homo sapiens 0.998
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.986
CHEMBL236 Delta opioid receptor Homo sapiens 0.979
CHEMBL242 Estrogen receptor beta Homo sapiens 0.968
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.902
CHEMBL3081 Aldose reductase Bos taurus 0.827
CHEMBL237 Kappa opioid receptor Homo sapiens 0.804
CHEMBL233 Mu opioid receptor Homo sapiens 0.709
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.654
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.651
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.513
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.413
CHEMBL2622 Aldose reductase Rattus norvegicus 0.273
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.257
CHEMBL1935 Aldehyde dehydrogenase Homo sapiens 0.238

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.3 318.0892 4.01 2 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.23 - 1.91 1.9 3 24 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL63857. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AB - Contact laxatives
A06AB04 - phenolphthalein

ChemSpider ChemSpider:KJFMBFZCATUALV-UHFFFAOYSA-N
PubChem SID: 104171370 SID: 124883460 SID: 144204389 SID: 144209417 SID: 144210602 SID: 170465559 SID: 17389766 SID: 26747045 SID: 26747046 SID: 26751565 SID: 50100917 SID: 50104178 SID: 56422367 SID: 855935
Wikipedia Phenolphthalein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63857



ACToR 390417-24-0 77-09-8
BindingDB 50077844
Brenda 3090 131015
ChEBI 34914
DrugBank DB04824
DrugCentral 2135
eMolecules 478041
EPA CompTox Dashboard DTXSID0021125
FDA SRS 6QK969R2IF
IBM Patent System 382BB70E290B54B7339711495C6FE95E
KEGG Ligand C14286
LINCS LSM-2432
Mcule MCULE-5232154932
MolPort MolPort-001-011-548
Nikkaji J4.502K
NMRShiftDB 30096628
PubChem 4764
PubChem: Thomson Pharma 14870482
SureChEMBL SCHEMBL27670
ZINC ZINC000003831317

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