lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: FESFSWLOIGSVMS-YAFYVYTDSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF-A (165 residues) from humanized recombinant C-terminal His-tagged VEGFR-1 extracellular domain expressed in baculovirus infected Sf21 cells preincubated for 1 hr followed by btVEGF-A165 addition measured after 2 hrs by ELISA
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 1497.65
Compound (SMILES): CCNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: JSWJSFQSZOCUKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 3.69, HBA 6, HBD 2, PSA 68.3, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CC1CC1
InChIKey: XTUJKAVJVVXQJU-ZOOXZOTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.55, ALogP 5.27, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C)c4)c3)nc2n(CCC)c1=O
InChIKey: HYGDZLHKDCRBKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2cccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c2)cc1
InChIKey: GUXCPQAPISYXJX-YWNVXTCZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 558.67, ALogP 5.52, HBA 8, HBD 0, PSA 105.2, QED 0.24
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2cc(-c3ccccc3F)ccc2n1
InChIKey: VVWRYDUSTPQNJN-FMWDMEFWSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 518.68, ALogP 5.44, HBA 6, HBD 3, PSA 82.18, QED 0.39
Compound (SMILES): O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JDCPQGXAZCZLPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in auto-PARsylation incubated for 90 mins in presence of bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 266.26, ALogP 2.32, HBA 4, HBD 1, PSA 64.21, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: YYOIHJYAMLJWBA-WOJGMQOQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.31, ALogP 3.9, HBA 5, HBD 2, PSA 87.76, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccc(F)cc3)Cc3ccc(F)cc3)Cc3ccc(F)cc3)Cc3ccc(F)cc3)Cc3ccc(F)cc3)Cc3ccc(F)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: DCLWZGHJZQBSLE-KQQNWIRTSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2286.8
Compound (SMILES): COc1ccc2c(c1)NC(c1ccccc1F)N(CCOc1ccc(-c3nc4ccccc4n3Cc3ccncc3)cc1)C2=O
InChIKey: HDCVMEWQIYGMCQ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 599.67, ALogP 6.94, HBA 7, HBD 1, PSA 81.51, QED 0.19
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(C(=O)NC(CO)CO)cc2C3=O)c(F)cc1F)c1ccsc1
InChIKey: VRJPQYRNMMQDNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 382.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 579.58, ALogP 4.23, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1C
InChIKey: GFHLXZJWIUHXCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 4.62, HBA 6, HBD 2, PSA 102.9, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: MQVFMLRFITXVFG-GBXCKJPGSA-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 membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.95, ALogP 4.14, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): COc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: YQQMTONPSVGVKP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)ccc2N1
InChIKey: NGVJHXBKRDWBLJ-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.94, ALogP 5.41, HBA 5, HBD 4, PSA 94.48, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UBXBHXGYYBYXOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK auto-phosphorylation at Y223 in human Pfeiffer cells measured after 4 hrs by chemiluminescent assay
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ncc(CS(C)(=O)=O)cc1-2
InChIKey: UOKIJOMSTWVTHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.97, ALogP 4.15, HBA 7, HBD 0, PSA 87.49, QED 0.55
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1
InChIKey: HOEXIOFOBFXYJF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.41, ALogP 3.74, HBA 6, HBD 1, PSA 80.87, QED 0.54
Compound (SMILES): c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)N3)ncn2)cn1
InChIKey: PYNFQASCQZJOPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.39, ALogP 0.5, HBA 8, HBD 2, PSA 83.26, QED 0.84
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: XCWSWDFFVMIYDZ-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.17, ALogP 4.28, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: QPYISJMTYHPQCR-HOCLYGCPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.42, ALogP 2.69, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): Cn1cc2cc(N(CC(=O)N3CCC[C@@H](N)C3)S(=O)(=O)c3ccc(C#N)cc3)ccc2n1
InChIKey: HSNZPUJNVODHJM-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 452.54, ALogP 1.59, HBA 7, HBD 1, PSA 125.32, QED 0.63
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC1CCN(C)CC1
InChIKey: ZLSLMNUWRUMCLB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.66, ALogP 4.08, HBA 6, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2cc3ccccc3cc2O)cc(C(C)(C)C)c1O
InChIKey: JQROEADHAYFIIL-JFLMPSFJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.54, ALogP 5.61, HBA 4, HBD 3, PSA 81.92, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Br)c[nH]1
InChIKey: HQGRBJIXXLIGLE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of histone H4 tetraacetylated peptide binding to human CBP by Alphascreen assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.04, ALogP 1.14, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: APSUQTUECGOMFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 825.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: RLBNKJYVIMMNGT-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.35, ALogP 2.81, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@H](C)/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: APJDXGPCNQYTQN-HHWHBOBFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.06, ALogP 4.68, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C[C@@H](C)O)nc34)c(C)cn2)c1
InChIKey: VYMNGUXXARQKJB-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): FCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: SABXRMWBGGNRRQ-VNXSDAFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 850.32, ALogP 6.72, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): CCCC[S+]([O-])c1nc2ccc(-c3cccs3)nc2[nH]1
InChIKey: CBPGLTXSZGIHQF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 305.43, ALogP 3.59, HBA 4, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: CJIPEACKIJJYED-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.57, ALogP 2.79, HBA 6, HBD 1, PSA 69.64, QED 0.77
Compound (SMILES): CCCCCOc1cc2c(cc1OC)CC1COC(=O)N1C2
InChIKey: OLQDZYLLRQMBSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 305.37, ALogP 3.14, HBA 4, HBD 0, PSA 48, QED 0.76
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1C(=O)C(=O)N1C(=O)CCC1=O)c1ccccc1
InChIKey: HINFHDUPIIXJBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 229.08 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.46, ALogP 1.63, HBA 7, HBD 1, PSA 113.09, QED 0.41
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Br
InChIKey: UFLRMSFPQNNSCI-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.41, ALogP 3.89, HBA 7, HBD 1, PSA 63.16, QED 0.6
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZYQXEQWRJPBIOU-NZPOSQPQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1485.76
Compound (SMILES): OC(CN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1)c1ccccc1
InChIKey: OXMXFLBOVMILOO-QBHOUYDASA-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 after 120 mins by liquid scintillation counting
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1
InChIKey: HSAIDXNOFNJTBF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE cytoplasmic domain by tryptophan fluorescence assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 304.32, ALogP 4.54, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CO[C@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-GKGFIOTQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): CC(C)Cc1nn2cc(Cl)ccc2c1Cc1cccc(C(=O)O)n1
InChIKey: VHIJGULBWQCDOS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.81, ALogP 3.87, HBA 4, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): CN1c2ccccc2C(N2CCOCC2)c2ccccc21
InChIKey: LYLYGAKMNMVFHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.37, ALogP 3.19, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1
InChIKey: XLDCELDRTOSRLY-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.35, ALogP 4.15, HBA 5, HBD 1, PSA 59.06, QED 0.82
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc(O)cc3)c(=O)n(CC(=O)O)c2c1
InChIKey: AOYJTTLVPVMFBC-XBXARRHUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.35, ALogP 2.37, HBA 6, HBD 2, PSA 101.65, QED 0.73
Compound (SMILES): O=C1Cc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O
InChIKey: HTDLYXUIOIYEDY-QPYPEQPVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.2, ALogP 2.55, HBA 2, HBD 2, PSA 53.09, QED 0.65
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(Cc4ccccc4)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: LBBPJTJHRLKWLG-VJLVATBTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.54, ALogP 3.58, HBA 5, HBD 1, PSA 77.04, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: OYOOOLZFBKNGEJ-MLBVKCQFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) using biotinylated histone peptide as substrate after 60 mins by TR-FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)COC2)C(=O)O
InChIKey: IFUIGRBRINDTIJ-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from recombinant homomeric rat GluA2 receptor expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 241.2, ALogP -2.02, HBA 6, HBD 3, PSA 127.41, QED 0.56
Compound (SMILES): O=c1c(/C=N/c2ccc(F)cc2O)coc2ccc(Br)cc12
InChIKey: AGNJQXXFIRSHLS-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.15, ALogP 4.15, HBA 4, HBD 1, PSA 62.8, QED 0.7
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccncn4)C3)c(N)c2c1C
InChIKey: JXLAZXAPSSFGFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DJLSISNWFPSQCS-JFGZAKSSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3)c12
InChIKey: WRQMDDJZRIRGLV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: GPCIILRUPMETEY-VHHGYJNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 721.74, ALogP -0.47, HBA 17, HBD 7, PSA 230.36, QED 0.07
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1)c1ccc2cc(CCO)ccc2c1
InChIKey: AJAXBPFRKAHCFT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.67, ALogP 3.69, HBA 6, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): Cc1ccc(-c2nnc(-c3cnn(-c4ccccc4)c3C)c3nocc23)cc1
InChIKey: RXEPIZBULZVYEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.41, ALogP 4.75, HBA 6, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): O=C(NCC1CCCN(C2Cc3ccccc3C2)C1)c1cccc2ccccc12
InChIKey: UVZNMNZCTSODAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1
InChIKey: UYNNRABFCDICBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.34, ALogP 5.07, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CNCCCn1c2c(c3ccc(Cl)cc3c1=O)C(=O)c1cc(OC)cnc1-2
InChIKey: YPQBFNDIPKXILP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.84, ALogP 2.88, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: RVZMRBALVWDNQK-FPOVZHCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
InChIKey: KBWJOQJHXVYEPI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 623.71, ALogP 5.06, HBA 9, HBD 3, PSA 153.03, QED 0.14
Compound (SMILES): Cc1ccccc1CNC(=O)n1cnc2ccccc21
InChIKey: ZYTYLBVKIVEDCQ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 265.32, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc21
InChIKey: NVSACWLSRUGEMJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.7, ALogP 4.9, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): CCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1
InChIKey: UKHDHZFUWOGKFY-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 442.97, ALogP 4.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)NCCN3CCOCC3)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: NIYGSAKJENLGQF-WJOKGBTCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 649.79, ALogP 3.58, HBA 10, HBD 4, PSA 149.63, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C/C=C/c3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PXPWDHYNQVYUAI-HRUBHYFGSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 2168.66
Compound (SMILES): Cc1ccc2nc(-c3nc(C)cs3)c(NCc3ccccc3)n2c1
InChIKey: FELSIICFBQMEIA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.45, ALogP 4.69, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): C[C@@]1(c2cc(CNC3(C#N)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: YHJPABZBDBCJQX-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.41, ALogP 2.78, HBA 5, HBD 2, PSA 74.2, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(N)=O
InChIKey: WCBYXIBEPFZUBG-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.42, ALogP 2.42, HBA 4, HBD 2, PSA 90.01, QED 0.68
Compound (SMILES): CCc1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: REPOYTYLMHHIGZ-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.41, ALogP 2.81, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc[nH]4)cc3n2)C[C@H](C)O1
InChIKey: HRRIWAIVLUGEOW-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4185 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.52, ALogP 3.14, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1cc(C(F)(F)F)ncn1
InChIKey: PTDQNFUQDMYFGK-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.7, ALogP 6.51, HBA 5, HBD 0, PSA 35.5, QED 0.39
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: WYKNSBIFWMIDNM-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 358.28, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: ABEGTFCLSXRJQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.55, ALogP 5.7, HBA 4, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ccnc(Nc3cccc(C)c3)n2)c1
InChIKey: ZTKJAFSUGRTZES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.45, ALogP 3.18, HBA 6, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc([N+](=O)[O-])cc1-c1nc2cccc3c2n(c1=O)CCO3
InChIKey: MVXJIODJFPLDJX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.33, ALogP 2.32, HBA 7, HBD 1, PSA 116.36, QED 0.56
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1cccc(C)c1
InChIKey: AEAKWVXNCKCNRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 289.4, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): NCCCC[C@H](NC(=O)CCCCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NTQZTFSHYLFRPV-QKUYTOGTSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 984.97, ALogP -0.48, HBA 15, HBD 12, PSA 430.21, QED 0.03
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIKey: GWGPHBWDBKASGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.63, ALogP 4.01, HBA 9, HBD 1, PSA 117.27, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KULAYSBOYLCMAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.83, ALogP 1.97, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.NC(CO)(CO)CO
InChIKey: NLEYGTPWLBUSHA-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.76, ALogP 3.4, HBA 6, HBD 1, PSA 94.56, QED 0.7
Compound (SMILES): N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
InChIKey: UDGASIIGNCBLSI-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: Q9P8R0
Assay: Binding affinity to Aspergillus fumigatus CYP51
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.53, ALogP 4.88, HBA 8, HBD 1, PSA 109.74, QED 0.2
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): C1CCC(CC(C2CCCC2)C2CCCC2)NC1
InChIKey: QVXSOUUKICNMRC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conversion of palmitoyl CoA and L-carnitine into palmitoylcarnitine preincubated for 3 mins followed by L-carnitine and palmitoyl CoA addition measured for 3.5 mins by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 249.44, ALogP 4.52, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1ccccc1N1CC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: HHNGFUDNXPRRFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 21216 nM (pChEMBL 4.670000076293945)
Descriptors: MW 435.6, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.4
Compound (SMILES): CC(C)CCC(=O)Nc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: OSQDTLQBPAYFSZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.45, ALogP 4.61, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)c1
InChIKey: QNXVXZVRMUWQDO-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 393.31, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1
InChIKey: LANUNWOOHYZHLR-QXMHVHEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human T47D cells after 24 hrs
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 465.56, ALogP 3.88, HBA 7, HBD 5, PSA 137.17, QED 0.13
Compound (SMILES): COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C
InChIKey: UAGQSJYIJCFGJT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.41, ALogP 5.26, HBA 4, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1
InChIKey: GIECHZOFWYCQBN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.42, ALogP 3.18, HBA 6, HBD 0, PSA 82.44, QED 0.64
Compound (SMILES): N[C@H]1CC[C@@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-LBEPJEHYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GXYGRBYCYIXMKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 564.15, ALogP 6.26, HBA 5, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)nc1Cl
InChIKey: CRWOMNWHLXXELU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 403.31, ALogP 4.26, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: UPMXEMXPKCCWBN-LJAQVGFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 590.57, ALogP 3.32, HBA 9, HBD 2, PSA 159.96, QED 0.24