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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106071
CHEMBL2106071
Compound Name CLOMOCYCLINE
ChEMBL Synonyms CHLORMETHYLENCYCLINE | CLOMOCYCLINE
Max Phase 0
Trade Names
Molecular Formula C23H25ClN2O9

Additional synonyms for CHEMBL2106071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCO ...
Download SMILES
Standard InChI InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(3 ...
Download InChI
Standard InChI Key GJGDLRSSCNAKGL-KMVLDZISSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2106071

Molecule Features

CHEMBL2106071 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Bacterial InfectionsD001424EFO:0000771bacterial disease0ATC

Clinical Data

ClinicalTrials.gov CLOMOCYCLINE
The Cochrane Collaboration CLOMOCYCLINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106071. 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 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.852

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.995
CHEMBL5378 P-selectin Homo sapiens 0.987
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.936
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.895
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.873
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.792
CHEMBL5749 Mitogen-activated protein kinase kinase kinase kinase 1 Homo sapiens 0.235
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
508.9 508.1249 0.02 3 187.86 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 7 2 11 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 10.97 1.18 -1.59 1 35 0.22

Structural Alerts

There are 4 structural alerts for CHEMBL2106071. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01A - TETRACYCLINES
J01AA - Tetracyclines
J01AA11 - clomocycline

ChemSpider ChemSpider:GJGDLRSSCNAKGL-KMVLDZISSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106071



ChEBI 59589
DrugBank DB00453
DrugCentral 702
FDA SRS YP0241BU76
Human Metabolome Database HMDB0014596
Metabolights MTBLC59589
Nikkaji J7.301F
PubChem: Thomson Pharma 14961796
ZINC ZINC000004212626

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