Detailed information for compound 561912

Basic information

Technical information
  • TDR Targets ID: 561912
  • Name: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimet hyl-butan-2-one
  • MW: 292.761 | Formula: C15H17ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 3.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1
  • InChi: 1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
  • InChiKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butanone
  • 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
  • climbazole
  • 1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethylbutan-2-one
  • 38083-17-9
  • MEB-6401
  • 1-(4-Chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutanone
  • 1-(p-Chlorophenoxy)-3,3-dimethyl-1-(1-imidazolyl)-2-butanone
  • 2-BUTANONE, 1-(p-CHLOROPHENOXY)-3,3-DIMETHYL-1-(1-IMIDAZOLYL)-
  • 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-
  • 5-23-04-00209 (Beilstein Handbook Reference)
  • BAY-E 6975
  • 1-(p-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone
  • Baypival
  • Baysan
  • Climbazol
  • BRN 0618020
  • Climbazole [BAN:INN]
  • Climbazolum [INN-Latin]
  • EINECS 253-775-4
  • NCGC00166153-01
  • Climbazol [INN-Spanish]
  • 36127_RIEDEL
  • BAY e-6975
  • 1-(4-Chlorophenoxy)-1-(1H-imidazolyl)-3,3-dimethyl-2-butanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 No references
Rattus norvegicus Peripheral myelin protein 22 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Peripheral myelin protein 22   160 aa 129 aa 25.6 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia NADPH oxidoreductase, putative 0.0082 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2333 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2333 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.2333 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.1582 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.2333 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2333 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2333 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0736 0.3156
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.1582 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0237 0.0546
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0237 0.1014
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Entamoeba histolytica hypothetical protein 0.0021 0.2022 0.852
Onchocerca volvulus 0.0007 0.0237 0.1014
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0237 0.0546
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.2333 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2333 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0021 0.2022 0.852
Loa Loa (eye worm) hypothetical protein 0.0017 0.1582 0.6784
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1461 0.6071
Onchocerca volvulus 0.0007 0.0237 0.1014
Brugia malayi Cytochrome P450 family protein 0.0015 0.129 0.5529
Loa Loa (eye worm) hypothetical protein 0.0017 0.1582 0.6784
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Loa Loa (eye worm) hypothetical protein 0.0023 0.2333 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0237 0.0546
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.2333 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.2333 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0237 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.1582 0.6421
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 1 1
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0021 0.2022 0.852
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trypanosoma brucei cytochrome P450, putative 0.0015 0.129 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0237 0.0546
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2333 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.129 0.5529
Schistosoma mansoni hypothetical protein 0.0062 0.7456 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Onchocerca volvulus 0.0007 0.0237 0.1014
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.129 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.2333 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0237 0.1014
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0237 0.0317
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0021 0.2022 0.1829
Giardia lamblia NADPH oxidoreductase, putative 0.0082 1 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Brugia malayi Cytochrome P450 family protein 0.0015 0.129 0.5529
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.1582 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2333 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0237 0.1014
Loa Loa (eye worm) hypothetical protein 0.0023 0.2333 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2333 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0237 0.0546
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Loa Loa (eye worm) oxidoreductase 0.0007 0.0237 0.1014
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2333 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.2333 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1582 0.6784
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0237 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.2333 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0237 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.2333 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0237 0.0546
Loa Loa (eye worm) hypothetical protein 0.0017 0.1582 0.6784
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.2333 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1461 0.6071
Leishmania major cytochrome p450-like protein 0.0015 0.129 0.5024
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.129 0.5529
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2333 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.1582 0.6617
Loa Loa (eye worm) hypothetical protein 0.0007 0.0237 0.1014
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.7343 0.7279
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0237 0.5
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0237 0.1014
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.2333 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Onchocerca volvulus 0.0023 0.2333 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0021 0.2022 0.1829
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0237 0.5
Onchocerca volvulus 0.0007 0.0237 0.1014
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.129 0.5529
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.2022 0.1829
Trichomonas vaginalis modulator of drug activity B, putative 0.0021 0.2022 0.1829
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1461 0.6071
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.2333 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1582 0.6784
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0237 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0237 0.0546
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.129 0.5024
Trichomonas vaginalis conserved hypothetical protein 0.0082 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1461 0.6071
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0237 0.0546
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0237 0.0546
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0237 0.0546

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 nM In vitro CYP3A4 Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 100 nM null BINDINGDB. No reference
IC50 (binding) = 47500 nM null BINDINGDB. No reference
IC50 (binding) = 47500 nM In vitro ATRA 4-Hydroxylase Activity Assay BINDINGDB. No reference
Potency (functional) 2.0315 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.9955 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 26.6011 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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