Detailed information for compound 87630

Basic information

Technical information
  • TDR Targets ID: 87630
  • Name: 4-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-y l]-1-phenethylpiperidine
  • MW: 379.926 | Formula: C23H26ClN3
  • H donors: 1 H acceptors: 1 LogP: 5.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C1CCN(CC1)CCc1ccccc1
  • InChi: 1S/C23H26ClN3/c1-17-22(19-7-9-21(24)10-8-19)25-26-23(17)20-12-15-27(16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,25,26)
  • InChiKey: GNGQVEIKYIVCPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]-1-phenethyl-piperidine
  • 4-[5-(4-chlorophenyl)-4-methyl-2H-pyrazol-3-yl]-1-(2-phenylethyl)piperidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2545 0.2545
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.7366 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.634 0.8342
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.634 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.7366 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1176 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 0.2545 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1322 0.5193
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2545 0.2545
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.634 0.8342
Loa Loa (eye worm) glutathione reductase 0.0046 0.1176 0.462
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2545 0.2545
Loa Loa (eye worm) hypothetical protein 0.0048 0.1322 0.5193
Loa Loa (eye worm) RNA binding protein 0.0062 0.2545 1
Trypanosoma brucei trypanothione reductase 0.0046 0.1176 0.5
Mycobacterium tuberculosis Probable reductase 0.0106 0.634 0.8342
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1176 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2545 0.2545
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1176 0.462
Brugia malayi Thioredoxin reductase 0.0046 0.1176 0.462
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.634 0.8342
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2545 0.2545
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.2545 1
Leishmania major trypanothione reductase 0.0046 0.1176 0.5
Plasmodium falciparum thioredoxin reductase 0.0046 0.1176 0.5
Plasmodium falciparum glutathione reductase 0.0046 0.1176 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1322 0.5193
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1322 0.5193
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.2545 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.1176 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.7366 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.2545 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.1176 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.7366 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.634 0.8342
Brugia malayi RNA binding protein 0.0062 0.2545 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.2545 1
Brugia malayi glutathione reductase 0.0046 0.1176 0.462
Brugia malayi TAR-binding protein 0.0062 0.2545 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.2 nM Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells ChEMBL. 8642551
Ki (binding) = 1.2 nM Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells. ChEMBL. 9240352
Ki (binding) = 1.2 nM Displacement of [3H]-spiperone from human Dopamine receptor D4 expressed in HEK-293 cells ChEMBL. 8642551
Ki (binding) = 1.2 nM Ability to displace [3H]-spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK-293 cells. ChEMBL. 9240352
Ki (binding) = 290 nM Displacement of [3H]-spiperone from human Dopamine receptor D2 expressed in CHO cells ChEMBL. 8642551
Ki (binding) = 290 nM Ability to displace [3H]-spiperone from human dopamine receptor D2 stably expressed in CHO cells. ChEMBL. 9240352
Ki (binding) = 290 nM Displacement of [3H]-spiperone from human Dopamine receptor D2 expressed in CHO cells ChEMBL. 8642551
Ki (binding) = 290 nM Ability to displace [3H]-spiperone from human dopamine receptor D2 stably expressed in CHO cells. ChEMBL. 9240352
Ki (binding) = 1200 nM Displacement of [3H]-spiperone from human Dopamine receptor D3 expressed in CHO cells ChEMBL. 8642551
Ki (binding) = 1200 nM Ability to displace [3H]-spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK-293 cells. ChEMBL. 9240352
Ki (binding) = 1200 nM Displacement of [3H]-spiperone from human Dopamine receptor D3 expressed in CHO cells ChEMBL. 8642551
Ki (binding) = 1200 nM Ability to displace [3H]-spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK-293 cells. ChEMBL. 9240352

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

2 literature references were collected for this gene.

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