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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1237124
CHEMBL1237124
Compound Name MECLOCYCLINE
ChEMBL Synonyms GS-2989 | MECLOCYCLINE
Max Phase 0
Trade Names
Molecular Formula C22H21ClN2O8

Additional synonyms for CHEMBL1237124 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C ...
Download SMILES
Standard InChI InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10( ...
Download InChI
Standard InChI Key GGQJXCQBBONZFX-IWVLMIASSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1237124

Molecule Features

CHEMBL1237124 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov MECLOCYCLINE
The Cochrane Collaboration MECLOCYCLINE

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 CHEMBL1237124. 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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.902
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 0.767

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL3401 Pregnane X receptor Homo sapiens 0.988
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.965
CHEMBL3834 Tyrosine-protein kinase BMX Homo sapiens 0.926
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.924
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.733
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 0.704
CHEMBL5914 Mitogen-activated protein kinase kinase kinase 2 Homo sapiens 0.398
CHEMBL5749 Mitogen-activated protein kinase kinase kinase kinase 1 Homo sapiens 0.295
CHEMBL5784 NUAK family SNF1-like kinase 1 Homo sapiens 0.292
CHEMBL4045 AMP-activated protein kinase, alpha-1 subunit Homo sapiens 0.290
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.220
CHEMBL4367 Tyrosine-protein kinase TXK Homo sapiens 0.210
CHEMBL4954 Ephrin type-A receptor 3 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
476.9 476.0986 0.22 2 181.62 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 10 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 10.72 2.23 -.82 1 33 0.32

Structural Alerts

There are 3 structural alerts for CHEMBL1237124. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D10 - ANTI-ACNE PREPARATIONS
D10A - ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10AF - Antiinfectives for treatment of acne
D10AF04 - meclocycline

ChemSpider ChemSpider:GGQJXCQBBONZFX-IWVLMIASSA-N
Wikipedia Meclocycline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1237124



ACToR 2013-58-3
ChEBI 135772
DrugBank DB13092
DrugCentral 3333
EPA CompTox Dashboard DTXSID4048567
FDA SRS 23Q8M2HE6S
Metabolights MTBLC135772
Nikkaji J7.848D
PubChem: Thomson Pharma 14858907 14858908
SureChEMBL SCHEMBL3445
ZINC ZINC000084402690

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