TDR Targets

Basic information

Technical information

TDR Targets ID: 1353448
Name: 9-[4-(di(propan-2-yl)amino)but-2-ynyl]fluoren -9-ol hydrochloride
MW: 369.928 | Formula: C23H28ClNO
H donors: 1 H acceptors: 1 LogP: 5.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(N(C(C)C)CC#CCC1(O)c2ccccc2c2c1cccc2)C.Cl
InChi: 1S/C23H27NO.ClH/c1-17(2)24(18(3)4)16-10-9-15-23(25)21-13-7-5-11-19(21)20-12-6-8-14-22(20)23;/h5-8,11-14,17-18,25H,15-16H2,1-4H3;1H
InChiKey: VPIZRNMEZYIWDV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

9-[4-(diisopropylamino)but-2-ynyl]fluoren-9-ol hydrochloride
9-[4-(diisopropylamino)but-2-ynyl]-9-fluorenol hydrochloride
MLS000595200
SMR000184941
9-[4-(diisopropylamino)-2-butyn-1-yl]-9H-fluoren-9-ol hydrochloride

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	K(lysine) acetyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.4619	0.7244
Schistosoma mansoni	hypothetical protein	0.0019	0.0371	0.051
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1903	0.2984
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0371	0.051
Leishmania major	hypothetical protein, conserved	0.0043	0.128	0.5
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.1578	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0371	0.051
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0371	0.0582
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.5993	0.8235
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.128	0.2008
Echinococcus multilocularis	geminin	0.0205	0.7278	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0175	0.6176	0.8486
Schistosoma mansoni	hypothetical protein	0.0041	0.1194	0.164
Loa Loa (eye worm)	hypothetical protein	0.018	0.6376	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1561	0.2449
Schistosoma mansoni	hypothetical protein	0.0019	0.0371	0.051
Brugia malayi	beta-lactamase family protein	0.0043	0.128	0.2008
Onchocerca volvulus		0.0043	0.128	0.5
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.1418	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2509	0.3448
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.128	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2509	0.3448
Echinococcus multilocularis	muscleblind protein	0.018	0.6376	0.8761
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.128	0.1759
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2509	0.3936
Brugia malayi	acetyltransferase, GNAT family protein	0.0175	0.6176	0.9687
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2509	0.3448
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.128	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1561	0.2145
Mycobacterium ulcerans	lipase LipD	0.0043	0.128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0582
Brugia malayi	beta-lactamase family protein	0.0043	0.128	0.2008
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.128	0.5
Echinococcus granulosus	muscleblind protein	0.018	0.6376	0.8761
Schistosoma mansoni	hypothetical protein	0.0205	0.7278	1
Brugia malayi	beta-lactamase	0.0043	0.128	0.2008
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.128	0.1759
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.128	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2509	0.3448
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1561	0.2145
Loa Loa (eye worm)	acetyltransferase	0.0175	0.6176	0.9687
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.4619	0.7244
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.128	0.2008
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.1418	0.5
Mycobacterium leprae	Probable lipase LipE	0.0043	0.128	0.5
Onchocerca volvulus		0.0043	0.128	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.1578	1
Brugia malayi	TAR-binding protein	0.0076	0.2509	0.3936
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.1578	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0175	0.6176	0.8486
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1903	0.2984
Echinococcus multilocularis	muscleblind protein 1	0.018	0.6376	0.8761
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1561	0.2145
Brugia malayi	MH2 domain containing protein	0.0133	0.4619	0.7244
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2509	0.3448
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2509	0.3448
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.128	0.1759
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Mycobacterium ulcerans	beta-lactamase	0.0043	0.128	0.5
Brugia malayi	Muscleblind-like protein	0.018	0.6376	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0371	0.051
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2509	0.3936
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1561	0.2145
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1561	0.2145
Echinococcus granulosus	geminin	0.0205	0.7278	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.6376	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0371	0.0582
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1903	0.2984
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1194	0.1872
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.128	0.1759
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0371	0.0582
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0371	0.051
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.1578	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.128	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.128	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0371	0.051
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0371	0.051
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2509	0.3936
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.128	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.1578	1
Schistosoma mansoni	hypothetical protein	0.0205	0.7278	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1194	0.1872
Brugia malayi	RNA binding protein	0.0076	0.2509	0.3936
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.1418	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.1578	0.2168
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1561	0.2145
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1561	0.2145
Loa Loa (eye worm)	hypothetical protein	0.0043	0.128	0.2008
Echinococcus granulosus	GPCR family 2	0.0019	0.0371	0.051
Loa Loa (eye worm)	hypothetical protein	0.006	0.1903	0.2984
Onchocerca volvulus		0.0043	0.128	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0371	0.051
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1561	0.2449
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2509	0.3936
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2509	0.3448
Loa Loa (eye worm)	beta-lactamase	0.0043	0.128	0.2008

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.5849 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	2.8184 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (binding)	4.4668 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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

ChEMBL: CHEMBL1460402

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1353448