lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1295.42
Compound (SMILES): COC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIKey: LPSNEHJZPWPMHI-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.5, ALogP 4.56, HBA 8, HBD 1, PSA 88.41, QED 0.47
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(N=[N+]=[N-])cc3)sc2c1
InChIKey: FTGUCSKPHPVCMJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.35, ALogP 4.5, HBA 5, HBD 1, PSA 99.98, QED 0.43
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition and measured after 20 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): c1ccc(-c2cc(N[C@@H]3CCCNC3)c3ccncc3c2)cc1
InChIKey: XKVKEBRJQBYODL-GOSISDBHSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UJZNKWHHQIIKBC-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.65, ALogP 4.01, HBA 6, HBD 0, PSA 56.75, QED 0.43
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-MLTXWXQLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CCN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OYGHKCXDQJIARA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.54, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): c1cc2c3c(c1)C1(CCOCC1)CN3CCNC2
InChIKey: LWLUPFMXFCARAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.34, ALogP 1.66, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)NC1CC1
InChIKey: XYBONUYZXAAEMM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 377.45, ALogP 3.73, HBA 5, HBD 2, PSA 81.07, QED 0.73
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)c(C)c1)c1ccccc1
InChIKey: HDMDHLQOFWCVOU-MVJHLKBCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.69, ALogP 5.25, HBA 7, HBD 2, PSA 78.84, QED 0.24
Compound (SMILES): COc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC
InChIKey: AGBORVNTYJTMRI-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Fluorescence Based Assay: The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently. Figuera-Losada, et al. Lysate of cells expressing recombinant nSMase2 is used to catalyze the hydrolysis of sphingomyelin (SM) to ceramide and phosphorylcholine. Phosphorylcholine undergoes dephosphorylation in a reaction catalyzed by alkaline phosphatase (4 U/mL) to produce choline which in turn is oxidized by choline oxidase (0.1 U/mL) to betaine and hydrogen peroxide (H2O2). Hydrogen peroxide is made to react with Amplex red (50 μM) in the presence of horseradish peroxidase (HRP, 1 U/mL) to generate the fluorescent molecule resorufin. Generation of fluorescence is monitored by measuring relative florescence units (RFU) with excitation at 530 nm and emission at 590 nm. Extent of fluorescence is directly proportional to the extent of SM hydrolysis. Substrate stock solution is prepared in 2% Triton X-100 and sonicated for 1 min. Reactions are carried out for 1 h at 37° C. in 100 mM Tris-HCl pH 7.4, 10 mM MgCl2, 0.2% Triton X-100. This assay has been optimized in 384-well format (50 μL total volume per well) under conditions where nSMase2-catalyzed hydrolysis of SM is linear with respect to nSMase2 concentration, time of incubation and SM concentration (FIGS. 3A-3C). The assay has high reliability (Z′=0.8-0.9). It is used for compound screening, IC50 determinations and mode of inhibition studies
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 2.75, HBA 8, HBD 1, PSA 90.22, QED 0.63
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccccc2Cl)C1
InChIKey: AZNRJSXNHABCQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: RCOKPKGAYZZBIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.7, ALogP 4.57, HBA 5, HBD 1, PSA 96.85, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccccc2Cl)c1=O
InChIKey: NWKCMGQFVBUOON-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.79, ALogP 2.37, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2cncn2C(C)C)n1
InChIKey: FDGHCHUHLVBKLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.39, ALogP 2.52, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)n1
InChIKey: YJUANBRSJHPDHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.75, ALogP 2.88, HBA 11, HBD 3, PSA 127.85, QED 0.33
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IFSRJMZEFUIGLT-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.63, ALogP 7.57, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1
InChIKey: QIYVMALHVPUOMO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): O=C(Nc1ncc(Cl)s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: HEICTMHSMKRYPU-CJLVFECKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.96, ALogP 3.17, HBA 7, HBD 1, PSA 91.73, QED 0.7
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3cc(Cl)ccc3s2)cc(OC)c1OC
InChIKey: YPSNCHDBQJEURE-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: ZVFGMEOCINNLRL-ZZLWHMAOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Factor XIa assay : The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or thrombin, can be determined using a relevant purified serine protease, respectively, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Hydrolysis of the substrate resulted in the release of pNA (para nitroaniline), which was monitored spectrophotometrically by measuring the increase in absorbance at 405 nm, or the release of AMC (amino methylcoumarin), which was monitored spectrofluorometrically by measuring the increase in emission at 460 nm with excitation at 380 nm. A decrease in the rate of absorbance or fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art. The results of this assay are expressed as the inhibitory constant, Ki.Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX or AnaSpec) at a concentration of 0.0002-0.001 M.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 606.04, ALogP 4.19, HBA 10, HBD 5, PSA 189.04, QED 0.2
Compound (SMILES): COc1cccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)c1
InChIKey: LEGYYUZEBYXXBL-VQHVLOKHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNc2ccc(F)cc2)c1.Cl
InChIKey: NLRKSQCSXRPSQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 318.35, ALogP 3.03, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: JBAXVFHKCUHXIC-NVHWJPCESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 682.64, ALogP -4.46, HBA 19, HBD 10, PSA 306.71, QED 0.08
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)[nH]1
InChIKey: RTVHEHWDLWSVKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1185.57
Compound (SMILES): CC(C)CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: AWQWORNBPXKLGA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 389.46, ALogP 4.03, HBA 6, HBD 2, PSA 80.28, QED 0.55
Compound (SMILES): C#CCOc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: KTJVFGFFGBYFSS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.47, ALogP 4.79, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3cc(S(=O)(=O)O)ccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GRKGMBXLTYRDJR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1109.47
Compound (SMILES): CCCCn1cc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)n1
InChIKey: WWJPEYQTIBPZDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.88, ALogP 4.46, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): COc1cccc(Cn2cnc3cc(-c4ccc5[nH]ncc5c4)ccc3c2=O)c1
InChIKey: ZXBDPMWCZVSEDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.42, ALogP 4, HBA 5, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): Fc1ccccc1-c1cccc2c1CCC(N1CCCC1)C2
InChIKey: GSSYIKCFDYWDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 295.4, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OSRSLXKXTGQYBB-RQGJNHQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.58, ALogP 2.44, HBA 6, HBD 4, PSA 120.58, QED 0.43
Compound (SMILES): CCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: BUBWMFHFNVBWBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.51, ALogP 2, HBA 7, HBD 3, PSA 109.38, QED 0.67
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: SIPQDBCPJNBECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 558.75, ALogP 3.95, HBA 5, HBD 2, PSA 109.73, QED 0.24
Compound (SMILES): c1ccc(C(OCc2ccncc2)c2ncc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: LDMPPMPENMPQBK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.47, ALogP 5.93, HBA 3, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(C)=O)C2
InChIKey: VEBYKOHUNKYAFN-BGBRNYFRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 324.47, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-NDYRHZEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6014 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YVVFRNAKGDTZMK-YCBFMBTMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 569.63, ALogP 5.64, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): COc1ccc(CCC(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: URUCSUZSWBFURE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRTQSEOTMDLATK-PZBSVLGOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 791.96, ALogP -1.02, HBA 9, HBD 14, PSA 345.33, QED 0.03
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: SBWADSMGGCCSJS-CALCHBBNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.53, ALogP 4.09, HBA 6, HBD 1, PSA 81.51, QED 0.67
Compound (SMILES): NCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PYPWLANABTZHBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2nn1C
InChIKey: CVPQCRNRGPQWPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.4, ALogP 2.5, HBA 6, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CC2)cc1
InChIKey: BXIUCNAFVDGKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 562.45, ALogP 8.4, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: DGKNQNVQRNNGQR-PCLHXPAESA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1044.26
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1162.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: GOKOILBJPWVKQU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: CJTWCAMRJRFHPC-SOFGYWHQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 385.81, ALogP 3.61, HBA 6, HBD 1, PSA 86.47, QED 0.63
Compound (SMILES): CC(=O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUFVXOVMYMHJAF-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.53, ALogP 3.99, HBA 4, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCO)C4)C3)cnc12
InChIKey: WWIXWZQQYOSWLF-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.48, ALogP 4.58, HBA 7, HBD 1, PSA 70.31, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)cc1O
InChIKey: JWDIUXFSIWOGDP-VZRGJMDUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 328.5, ALogP 6.37, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4OC)nn3c2)cc1)c1ccc(F)cc1
InChIKey: YKGQOEAUKIHYAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 573.65, ALogP 5.82, HBA 8, HBD 2, PSA 114.69, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: JVMQLNXAPHLKDV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 249.29, ALogP 2.13, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NJFZVTRBFOQANG-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.49, ALogP 3.13, HBA 7, HBD 4, PSA 103.58, QED 0.45
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O
InChIKey: QPWBCOAIDJEJNY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 682.66, ALogP 6.8, HBA 7, HBD 0, PSA 93.97, QED 0.18
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: XMNISQQDQQVTBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length human N-terminal His-tagged PARP2 expressed in baculovirus infected Sf9 cells using histone H3.3 as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 424.53, ALogP 2.97, HBA 6, HBD 1, PSA 78.53, QED 0.48
Compound (SMILES): CCc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: KRIRFYZUIOAJKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.55, ALogP 4.41, HBA 6, HBD 1, PSA 55.85, QED 0.6
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIKey: ULVBVRHTPUIWJF-INIZCTEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): Nc1nc2[nH]c(CCCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: XHCLXLDADAMXOZ-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.2
Compound (SMILES): C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1
InChIKey: IQMRENBCQAZPJJ-IOHSOSRPSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at Gal4-fused RORbeta (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 691.72, ALogP 7.06, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: NKXKKEVFDGFYIA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 90 mins by flowcytometry
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 676.93, ALogP 6.74, HBA 7, HBD 2, PSA 77.79, QED 0.05
Compound (SMILES): c1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: XKVKEBRJQBYODL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: CTCWRWPQHBJTGS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) in presence of 4% human serum albumin
Measurement: EC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 540.7, ALogP 5.15, HBA 10, HBD 1, PSA 110.2, QED 0.32
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: LWBXSTRPHHBOPE-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1PR3 (unknown origin) by HTRF assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: XYPYULMUTWWOKW-GOSISDBHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.54, ALogP 4.79, HBA 6, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): CCc1cnc(Nc2ccc(C(N)=O)cc2)nc1N(C)C1CCCCC1
InChIKey: WQJZGUODVAPUKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.47, ALogP 3.65, HBA 5, HBD 2, PSA 84.14, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)[nH]2)cc1
InChIKey: PBJQLWAEYJJWKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 20260 nM (pChEMBL 4.690000057220459)
Descriptors: MW 417.42, ALogP 5.46, HBA 2, HBD 3, PSA 73.99, QED 0.4
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: BQEZKZWQQNTWBH-YPAAYVHUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-CDZRAOLRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccc(=O)oc4)nn3c2)cc(C)c1O
InChIKey: AKXODMJVTWITBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.37, ALogP 2.92, HBA 7, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(O)cc(O)cc32)cc1
InChIKey: WPDXGRAJEYQZGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 75427 nM (pChEMBL 4.119999885559082)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(C#N)c1
InChIKey: XPQDNIYYHPOBPO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in TNF alpha level preincubated for 1 hr followed by addition of monosodium urate crystals further incubated for 16 hrs and measured post monosodium urate crystals addition 1 hr by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.58, HBA 5, HBD 2, PSA 118.14, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(F)cc2)nn1
InChIKey: RIIUDBZAFOJISA-YCRREMRBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1cccc(Cl)c1
InChIKey: MJMUELXVFSQRCM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.83, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): Nc1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: MSRIVTNRWJMTIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.53, ALogP 2.64, HBA 9, HBD 2, PSA 96.84, QED 0.49
Compound (SMILES): CN1[C@@H]2C[C@H](OC(=O)Nc3ccc(F)cc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: JXUDJJIKYUMXJI-DHEZPFDPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 368.41, ALogP 3.65, HBA 4, HBD 1, PSA 54.1, QED 0.84
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: OTQDNDSRKHPIFJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 434.34, ALogP 5.95, HBA 2, HBD 2, PSA 57.78, QED 0.39