Detailed information for compound 142579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.373 | Formula: C21H22BrNO3S
  • H donors: 0 H acceptors: 1 LogP: 5.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC[n+]1ccc(cc1)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OC.[Br-]
  • InChi: 1S/C21H22NO3S.BrH/c1-4-9-22-10-7-15(8-11-22)5-6-17(23)21-13-16-12-18(24-2)19(25-3)14-20(16)26-21;/h4,7-8,10-14H,1,5-6,9H2,2-3H3;1H/q+1;/p-1
  • InChiKey: NTAHEHROABXIFN-UHFFFAOYSA-M  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0.0992 1
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0.0992 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0.0992 1
Brugia malayi Cytochrome P450 family protein 0.0076 0.9148 0.9148
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0021 0.0992 0.4428
Echinococcus multilocularis carboxylesterase 5A 0.0082 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0021 0.0992 0.4428
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0021 0.0992 0.4428
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0.0992 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0076 0.9148 0.9148
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.224 1
Brugia malayi cytochrome P450 0.0021 0.0992 0.0992
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0.0992 1
Echinococcus granulosus acetylcholinesterase 0.0082 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0021 0.0992 0.0992
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0021 0.0992 0.4428
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0021 0.0992 0.4428
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 1 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.224 0.224
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0021 0.0992 0.4428
Loa Loa (eye worm) cytochrome P450 0.0021 0.0992 0.0992
Schistosoma mansoni cytochrome P450 0.0021 0.0992 0.0992
Schistosoma mansoni hypothetical protein 0.0021 0.0992 0.0992
Trichomonas vaginalis spcc417.12 protein, putative 0.0014 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0029 0.224 0.224
Echinococcus multilocularis acetylcholinesterase 0.0082 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0.0992 1
Brugia malayi Carboxylesterase family protein 0.0082 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0021 0.0992 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0.0992 1
Onchocerca volvulus 0.0014 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.224 1
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0021 0.0992 0.4428
Toxoplasma gondii cytochrome p450 superfamily protein 0.0021 0.0992 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0021 0.0992 0.4428
Mycobacterium leprae putative cytochrome p450 0.0021 0.0992 0.5
Echinococcus granulosus acetylcholinesterase 0.0082 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0021 0.0992 0.4428
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0021 0.0992 0.4428
Leishmania major cytochrome p450-like protein 0.0029 0.224 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0.0992 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.224 0.224
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0.0992 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.224 0.224
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0.0992 1
Onchocerca volvulus 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0021 0.0992 0.4428
Loa Loa (eye worm) carboxylesterase 0.0082 1 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0021 0.0992 0.4428
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0.0992 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.224 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0021 0.0992 0.4428
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0.0992 1
Trypanosoma brucei cytochrome P450, putative 0.0029 0.224 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Brugia malayi Cytochrome P450 family protein 0.0021 0.0992 0.0992
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0021 0.0992 0.4428
Echinococcus multilocularis 0.0021 0.0992 0.0992
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0.0992 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.224 0.224
Echinococcus multilocularis acetylcholinesterase 0.0082 1 1
Echinococcus granulosus carboxylesterase 5A 0.0082 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0.0992 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 3 uM In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm. ChEMBL. 12182862
EC50 (functional) > 3 uM In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm. ChEMBL. 12182862
IC50 (binding) = 0.54 uM Concentration required for the inhibition of acetylcholinesterase ChEMBL. 12182862
IC50 (binding) = 0.54 uM Concentration required for the inhibition of acetylcholinesterase ChEMBL. 12182862
S = 25 mg ml-1 Aqueous solubility ChEMBL. 12182862

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.