lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@@H](O)CC3)ncc21
InChIKey: XDCQYSVFUPULSL-OKILXGFUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.44, ALogP 3.15, HBA 5, HBD 2, PSA 68.7, QED 0.87
Compound (SMILES): N#Cc1ccc(NC(=O)CCn2cc(F)cn2)cc1C(F)(F)F
InChIKey: FKCFLBHEJXAVNN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.25, ALogP 2.94, HBA 4, HBD 1, PSA 70.71, QED 0.88
Compound (SMILES): Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cn3nnc(C)n3)CC2=O)on1
InChIKey: NWQHGNZXGUKDCY-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.91, ALogP 1.86, HBA 8, HBD 0, PSA 110.25, QED 0.52
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)Nc2ccccc2)CC1
InChIKey: PILGNNIWQIVIET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.36, ALogP 3.43, HBA 5, HBD 3, PSA 111.1, QED 0.24
Compound (SMILES): N[C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: QKKNXONMXNVCIX-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 264.2, ALogP 0.84, HBA 4, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): O=C(c1ccccc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HDRMIVDDHLLYHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.59, ALogP 4.84, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccncc1)c1ccc2ccccc2c1
InChIKey: KRKMBTPLHFDXGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(Cl)cc23)CC1
InChIKey: FACSCJMHASTSCM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.32, ALogP 4.89, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C1NCc2c(-c3cnc4[nH]cc(Cc5ccccc5)c4c3)c[nH]c21
InChIKey: QHODOVGQIJJDRT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells using poly (Glu,Tyr) and ATP as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 328.38, ALogP 3.39, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIKey: UIMLVOCSMYXZFD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 619.68, ALogP 6, HBA 7, HBD 3, PSA 138.54, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HYGKWMZHAGPMDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 593.65, ALogP 6.33, HBA 8, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): CCNC1=C/C(=N\c2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2C1=O
InChIKey: WLNLBTCJOCZWHM-CIAFOILYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.76, ALogP 3.32, HBA 4, HBD 3, PSA 94.55, QED 0.78
Compound (SMILES): COc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: RPMCBOIGGLBGEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)N4CCC4)c3n2)CC1
InChIKey: XKUWHUUWSGWNGS-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.53, ALogP 2.81, HBA 6, HBD 1, PSA 68.78, QED 0.73
Compound (SMILES): Cc1cc(Nc2cn(C)nc2C(F)F)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: DVCAXARRXCPWLC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.4, ALogP 2.93, HBA 6, HBD 2, PSA 80.95, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)s2)cc1
InChIKey: MBYVVQGJJDBRKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.84, ALogP 2.6, HBA 6, HBD 2, PSA 115.28, QED 0.72
Compound (SMILES): O=C(Nc1ccncn1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: WWPPTDUJSIQFQS-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.94, ALogP 4.52, HBA 5, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: CUSIGCMDCJYENH-PLGVYSAESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 2.785 nM (pChEMBL 8.550000190734863)
Descriptors: MW 863.03, ALogP 7.63, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): COc1ncc(NC(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIKey: LLXUUKCOJZHPIK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.67, ALogP 3.63, HBA 4, HBD 2, PSA 72.48, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: UYSWVENMUWDLDZ-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.51, ALogP 3.35, HBA 5, HBD 2, PSA 89.15, QED 0.65
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccsc2)c(Cl)c1
InChIKey: WSCZZAJFIDKWCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.27, ALogP 5.21, HBA 4, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: SFYLADBQGNFSOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 607.71, ALogP 5.31, HBA 7, HBD 5, PSA 151.47, QED 0.14
Compound (SMILES): CC(O)c1nccn1CCc1ccc(-c2ccccc2)cc1
InChIKey: FYBXNXFNMHPCDZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.38, ALogP 3.85, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: PFGCLVKFYHNLOX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: DPMWAJAJCQNMKD-DBLZCMPISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4465.13
Compound (SMILES): Brc1cccc(-c2nnc(Nc3ncccn3)o2)c1
InChIKey: KSKNQTZZBVZTRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.13, ALogP 3.03, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QISNLKFKSGXOTH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 481.36, ALogP 5.97, HBA 4, HBD 0, PSA 40.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Cl
InChIKey: ZRPZMLHRWYUDSA-KBLZJMLGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 in human A549 cell surface using L-leucine-p-nitroanilide as substrate and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 553.56, ALogP -0.47, HBA 10, HBD 6, PSA 189.03, QED 0.21
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ncccc23)N2CCC1CC2
InChIKey: FYTJLGUEGVOSLA-NDENLUEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.42, ALogP 3.86, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCCC3)C2)cc1
InChIKey: VYOUEQHNTFGTEI-WMZOPIPTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 257.42, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(OC)c(O)c1
InChIKey: HEIGZRMXMDQRNO-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction in presence of TRPV1 antagonist capsazepine
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.61, ALogP 7.49, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Nc1nn2cc(-c3ccc(Cl)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: KBRGTQDAHIIWBV-GHVJWSGMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.87, ALogP 3.63, HBA 7, HBD 3, PSA 143.99, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)cn1
InChIKey: WOWJTCSBNCGRMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 587.97, ALogP 4.74, HBA 8, HBD 3, PSA 144.89, QED 0.26
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: MNYBENXVWGLZEJ-YQSLKQGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 432.47, ALogP 0.72, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): C=CCN1CCN(CC2Cc3cc(OC)ccc3O2)CC1
InChIKey: FWQBPKMHRPQDPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 288.39, ALogP 1.8, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cccc(CNC2CCN(Cc3ccccc3)C2)c1OC
InChIKey: FUJGEURJBFJMHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 5465 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.44, ALogP 3.07, HBA 4, HBD 1, PSA 33.73, QED 0.85
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(F)F)nc2[nH]ccc12
InChIKey: HOJVIDJOKDJWHI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.46, ALogP 3.09, HBA 7, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIKey: UWBCYGUAEGZJRC-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.41, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: QBDMEXDBIHVBTA-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP -0.84, HBA 11, HBD 3, PSA 159.69, QED 0.5
Compound (SMILES): CCN1CC=C(c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)CCC1
InChIKey: QAQNPAOMUGDFRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.5, ALogP 4.08, HBA 6, HBD 2, PSA 62.31, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2I)CC1
InChIKey: UBDZKJURGADKBR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) incubated for 30 mins using AMC arachidonoylamide substrate by fluorescence based assay
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 453.71, ALogP 4.68, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
InChIKey: LUUUHUYQTLUIDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.45, ALogP 3.31, HBA 8, HBD 0, PSA 92.02, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CCCN2CCC(c3noc4cc(F)ccc34)CC2)C2COC2)cc1
InChIKey: CJBURTCEIHHDKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 498.58, ALogP 3.5, HBA 7, HBD 0, PSA 99.67, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)cn1
InChIKey: VQJUNEANVUYHDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 5.19, HBA 4, HBD 0, PSA 43.85, QED 0.51
Compound (SMILES): O=C1c2cc(Br)cc(Br)c2C(=O)C1(O)O
InChIKey: PIVDGZKJNCLWFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.93, ALogP 1.27, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: KUSWFJYHVKCDSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.28, ALogP 4.28, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2[nH]ccc12
InChIKey: KLPUAYZYRCNPBF-CYFREDJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 535.65, ALogP 2.64, HBA 5, HBD 5, PSA 141.42, QED 0.23
Compound (SMILES): Cc1cc(O)ccc1CC1(C#N)CCc2cc(O)ccc21
InChIKey: UUTWDQJLEGOKEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 279.34, ALogP 3.36, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1
InChIKey: QGVGRVIBOJVENZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)N3CCC(C(=O)/C(=N/O)Nc4ccc(F)c(Br)c4)CC3)cc2)cn1
InChIKey: OSCFYQVPHNZVGU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.4, ALogP 4.7, HBA 6, HBD 3, PSA 111.85, QED 0.19
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4O)c(Cl)cn2)C1
InChIKey: SLBMMPZICNYISW-MOUIRZPISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.95, ALogP 3.31, HBA 6, HBD 3, PSA 109.14, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)[C@H]2CC[C@@H](c3ccnc4ccc(F)cc43)CC2)cc1N1CCOCC1
InChIKey: CEZMCQZDXYRVDR-NJYVYQBISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.61, ALogP 5.31, HBA 5, HBD 1, PSA 63.69, QED 0.51
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: NFEACMXWLHMLAZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 586.49, ALogP 7.72, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: SNLRHKYGBNIMNQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 565.64, ALogP 5.08, HBA 4, HBD 1, PSA 86.79, QED 0.47
Compound (SMILES): CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZMMTZQWVQFDIBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from DRD2 in rat striatum by scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.09, ALogP 7.04, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2n[nH]c3cc(-c4cc(OC)cc(OC)c4)ccc23)c1
InChIKey: SMLJXDALIOOQQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 444.49, ALogP 4.85, HBA 5, HBD 3, PSA 105.34, QED 0.38
Compound (SMILES): Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c3ccccc32)c2ccccc2)c2nn[nH]c2n1
InChIKey: PUZMDZNRNPQCRQ-DSBYRVASSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.59, ALogP 5.32, HBA 5, HBD 3, PSA 92.51, QED 0.31
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: GHEPXWWYKLYEIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 363.47, ALogP 3, HBA 4, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): CCCCNNC(=O)c1ccc(OC)cc1
InChIKey: RFMNSSZOADXOBU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 727.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 222.29, ALogP 1.73, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)cn1
InChIKey: GCFIASDOZHNRKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1cccc(Cl)c1
InChIKey: QIJXQACJOKMDHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(C#N)cc2)CC1
InChIKey: KJXRBJQOXNHDRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.5, ALogP 3.26, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: WAASVRUAWVMHCV-QRURJPQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1338.66
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(O)cc3C2=O)ccc1O
InChIKey: KIWUWDIKRXGCEU-WUXMJOGZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(cccc2-c2ccccc2)O1
InChIKey: BDLDCLXBYPQVTB-WMZOPIPTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: WCZLKBAQARPHLD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1
InChIKey: KHYNZQYATBJQGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.58, ALogP 1.84, HBA 9, HBD 0, PSA 116.49, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ZMLIIPMBEKOVMP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 624.69, ALogP 4.55, HBA 8, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: YVQPMMNOMPNOOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 586.73, ALogP 7.53, HBA 7, HBD 2, PSA 101.24, QED 0.12
Compound (SMILES): O=C(NC1CC1)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIKey: LZTJYRYBQLTRFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Scintillation Proximity Assay (SPA): The PDE4B and 4D assays use scintillation proximity assay (SPA) technology to measure the inhibition of human recombinant PDE4B and PDE4D enzyme activity by compounds in vitro. The PDE4B and 4D assays are run in parallel using identical parameters, except for the concentration of enzyme (32 pM PDE4B and 16 pM PDE4D). The assays are performed in a 384-well format with 50 μL assay buffer (50 mM Tris pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4B and PDE4D to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 μM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 μL of 8 mg/mL yitrium silicate SPA beads (PerkinElmer) stops the reaction. The plates are sealed (TopSeal, PerkinElmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.2, ALogP 3.62, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): C[C@]1(c2ccccc2)CN(C(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QGXLQHDKLPYLDY-LADGPHEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 507.47, ALogP 6.2, HBA 2, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIKey: YQLUGEZLABBDEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.43, ALogP 4.58, HBA 2, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: LUJVTFYYBRRLRY-DVECYGJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.95, ALogP 5.27, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC
InChIKey: JLBSOIAPINYYML-XBXARRHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.38, ALogP 3.47, HBA 6, HBD 1, PSA 87, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KHOUPLYHJRQMOU-OJYCWLPVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human SB-590885-sensitive 451Lu cells assessed as reduction in STAT3 transcriptional activity measured after 12 hrs by Dual-luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 534.65, ALogP 6.28, HBA 8, HBD 2, PSA 105.29, QED 0.08
Compound (SMILES): Cn1c(Cc2cccc(C#N)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: OIJRKOUTKYMJRN-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 389.46, ALogP 4.06, HBA 5, HBD 1, PSA 88.14, QED 0.71
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3cccnc3C2=O)c1)c1cccs1
InChIKey: DXVNGVMZAPBUCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: KZBULHLXXDUPOE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 555.65, ALogP 3.91, HBA 6, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIKey: TXJZRSRTYPUYRW-NQIIRXRSSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.88, ALogP 3.21, HBA 5, HBD 1, PSA 88.7, QED 0.5
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1
InChIKey: QHDMTWOMJZZFQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.51, ALogP 5.58, HBA 5, HBD 3, PSA 112.24, QED 0.31
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: RKAYWYIUBMYHDM-YQHRJHOASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.62, ALogP 7.36, HBA 3, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc12.[Br-]
InChIKey: MZZNCOYGGXEQPY-UHFFFAOYSA-M
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Binding affinity to human CKbeta assessed as dissociation constant by spectroflurometry
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.98, ALogP 7.26, HBA 1, HBD 0, PSA 7.12, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: XAMNSCDFHCYFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 451.6, ALogP 1.51, HBA 7, HBD 2, PSA 108.63, QED 0.66
Compound (SMILES): C/C=C/c1cnc(N[C@@H]2CCNC[C@H]2C(=O)NC2CCCCC2)c2[nH]c(=O)c(C)cc12
InChIKey: KNATYUAWAUSRLY-FJHBEECASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 423.56, ALogP 3.1, HBA 5, HBD 4, PSA 98.91, QED 0.59
Compound (SMILES): O=C(Nc1ncncc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: IAPQDWMPPPKKHD-HDICACEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.39, ALogP 5.17, HBA 5, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1
InChIKey: OCNNWLACMXRHHM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.48, ALogP 2.33, HBA 7, HBD 2, PSA 105.26, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: FJQHMTUDGQPMMX-XYPHTWIQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: ALMGCZWDJHPQIA-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.36, ALogP 2.46, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(CCCCc1ccc2c(n1)NCCC2)C(=O)[C@@H](CC(=O)O)c1ccccc1
InChIKey: ZJWWIXPWIBPUOV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.5, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
InChIKey: BZXOXNSMVCRHKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.42, ALogP 5.07, HBA 5, HBD 3, PSA 103.37, QED 0.37
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1
InChIKey: WLXAVZGEPMKPOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.28, ALogP 3.46, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: ZLMGZYYGAKQJDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.67, ALogP 4.28, HBA 10, HBD 2, PSA 150.8, QED 0.26
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: KXWRPRLNAZIISP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.61, ALogP 6.04, HBA 3, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: ZQHNJJPYLZPVGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.35, ALogP 3.77, HBA 5, HBD 2, PSA 75.99, QED 0.7
Compound (SMILES): COc1cn2ncc(-c3ccnc(OC(C)(C)C)c3)c2nc1-c1cnn(C)c1
InChIKey: GYHQCQQLLQAFGA-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.44, ALogP 3.38, HBA 8, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccc(F)cc2)CC1
InChIKey: UVGOPVMDNYVNOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(F)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YGKYEIDBRBVPHZ-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.74, ALogP 1.7, HBA 6, HBD 1, PSA 81.29, QED 0.76