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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL36591
CHEMBL36591
Compound Name ALAPROCLATE
ChEMBL Synonyms GEA-654 | Alaproclate | Alaproclate HCl
Max Phase 0
Trade Names
Molecular Formula C13H18ClNO2

Additional synonyms for CHEMBL36591 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
Standard InChI InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14) ...
Download InChI
Standard InChI Key FZSPJBYOKQPKCD-UHFFFAOYSA-N

Molecule Features

CHEMBL36591 compound icon
Drug Type:Synthetic Small Molecule 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 2 structural alerts for CHEMBL36591. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL36591

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 CHEMBL36591. 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
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.697

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.679
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.239

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.7 255.1026 2.7 5 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.76 3.07 2.56 1 17 0.82

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AB - Selective serotonin reuptake inhibitors
N06AB07 - alaproclate

ChemSpider ChemSpider:FZSPJBYOKQPKCD-UHFFFAOYSA-N
PubChem SID: 104171098 SID: 144203617 SID: 170466583 SID: 26748907 SID: 90341341
Wikipedia Alaproclate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL36591



ACToR 60719-82-6
BindinDB 76298
IBM Patent System 8C0570C5184BDF3E470188FD1CCD2C86
IBM Patents EP0208617A1 US20080300259 US20080200541 US20080003181 US20060223857 WO2008112641A2 US7576211 US20100239667 EP0293351A2 US20050009733 US5795909 US20040229803 EP0452101A2 WO2008116308A1 US7678808 US20100105694 US20080103165 US6583142 EP1000048B1 WO2004000326A1 WO1997041878A1 EP1228068A1 US20010051626 EP1781659A2 WO2004069794A2 US20030022814 EP0322391B1 EP1551393A2 EP1592425A2 US6159971 EP1658292A1 WO2002082048A2 EP1971337A1 EP2084519A2 US20090036471 EP1757600A2 US20080103105 US20040092508 EP2081648A2 US20080319025 EP2026813A2 US6319953 US20100216805 EP0362264A1 US20090005722 EP2114516A1 US20080214559 WO2008030651A1 WO2005002562A1 US4469707 EP1643985A1 WO2005115548A2 WO2003034900A2 US20080107756 EP1213031A2 EP1336406A1 EP1966191A1 EP0207134B1 EP1888568A2 WO2007081374A1 US20040141922 US20010041702 EP1025095A1 US7402687 US20060150989 US20090042898 WO2008097861A2 US20090041667 US4685918 US20080182891 US7488736 US20050234093 WO2009092994A1 EP1958637A1 EP1237553B1 US20060241172 US20080070925 WO2005102366A2 US20080108574 WO2008086483A2 US20060024365 US20060241176 WO2005060968A1 US20050074487 WO1999014207A1 US20060183747 WO2008036846A2 WO2006116158A1 EP0929303B1 WO2010120817A2 US20080214613 WO2008148798A2 EP2090311A1 EP0822813B1 WO2001064223A1 EP0929303A2 WO2004089312A2 US20080171750 EP1871755A1 US7030240
LINCS LSM-1333
PubChem 2081
PubChem: Drugs of the Future 24714813
PubChem: Thomson Pharma 15045269
SureChEMBL SCHEMBL34357

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