lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CC1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXIVYUVOQGAYOU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.21, ALogP 2.75, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: UXXVSKZULVAJOF-JYJNAYRXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.58, ALogP 0.51, HBA 5, HBD 5, PSA 142.42, QED 0.28
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: JFCCLEWBAGSLFT-PRIMNGNOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human A3AR assessed as inhibition constant
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 383.41, ALogP 1.46, HBA 9, HBD 3, PSA 132.45, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c23)C1
InChIKey: BSBZFPBEYMSVPJ-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.86, ALogP 3.32, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(NC(=O)CCCCCCC(=O)NO)c3)CC1)C2
InChIKey: WCCIPIPPRWMNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): COc1cc2c3c(cc4ccccc4c3c1OC)N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: IPKZCCKSINTNEJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.01, ALogP 6.2, HBA 3, HBD 0, PSA 42.65, QED 0.21
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(F)c1F
InChIKey: LVUBVNZTMIPTKB-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 584.06, ALogP 6.19, HBA 5, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: VMNKBYZDOJQBIH-SSDVNMTOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.49, ALogP 0.93, HBA 8, HBD 3, PSA 148.7, QED 0.39
Compound (SMILES): CCNc1nc(N)nc2nc(-n3cccn3)ccc12
InChIKey: RKPCPUXKQMDYGF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 255.28, ALogP 1.22, HBA 7, HBD 2, PSA 94.54, QED 0.73
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CNC1
InChIKey: KXPZVLXMYGEDEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.66, ALogP 2.09, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(F)n[nH]c23)c(=O)[nH]c1=O
InChIKey: XEGYOHCORJZWNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): CC(=O)NCCC(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: QTXSGGSWRLVNSJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 276.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.52, ALogP 3.34, HBA 5, HBD 1, PSA 91.66, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: KYZLIFIZJVKJQE-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 599.62, ALogP 5.85, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCN3CCOCC3)CC2)n1
InChIKey: XYJJFGCFMUCSKK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.51, ALogP 2.51, HBA 7, HBD 0, PSA 67.52, QED 0.76
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CF
InChIKey: DBUNBDSGZDSPOW-AWEZNQCLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.41, ALogP 0.92, HBA 5, HBD 2, PSA 122.04, QED 0.45
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: HAZSBPWUMWZBDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.5, ALogP 4.67, HBA 5, HBD 2, PSA 72.73, QED 0.48
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1n[nH]c2ccccc12
InChIKey: IHIVDYNEPGPRDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.49, ALogP 3.91, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to NanoLuc fused Snap CXCR1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: LSBBUIAGNZFGEL-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 using lanosterol as substrate incubated for 30 mins by HPLC assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.37, ALogP 3.27, HBA 6, HBD 1, PSA 89.77, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(C)cc2)cc1
InChIKey: YSPSYEXGYSDGGD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 74.41 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.53, ALogP 5.08, HBA 4, HBD 3, PSA 91.32, QED 0.28
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4C)cn3)CC2)cc1
InChIKey: HFNCRJVRBFQMSN-YUDQIZAISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 579.7, ALogP 4.34, HBA 7, HBD 1, PSA 115.63, QED 0.39
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1
InChIKey: QXZHCROHJQQFEJ-SRZZPIQSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.85, ALogP 3.39, HBA 7, HBD 2, PSA 102.44, QED 0.34
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4cccc(F)c4)cc23)c1
InChIKey: OFCGNVFTPGMPRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: JKDOLJKPWNOURO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 531.59, ALogP 6.08, HBA 7, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): CCOCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: ASYCDKIDNUIZHN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 2, PSA 91.98, QED 0.55
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ccncc1
InChIKey: GGEXZZTTYULMGE-NWDGAFQWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 259.27, ALogP 3.11, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1C#N
InChIKey: ZNDJQLJMOWIXIR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 248.24, ALogP 1.67, HBA 5, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIKey: PXASRTHMOZEGGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.95, ALogP 4.75, HBA 4, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: CEBKSJMBCGDZLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.2, HBA 7, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
InChIKey: GERZPMVLKADKPE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6cccc(S(=O)(=O)N7CCOCC7)c6)c5)cc24)CCCCC3)C1
InChIKey: WRFGXXCXIRTJNE-UQIIZPHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 28523 nM (pChEMBL 4.539999961853027)
Descriptors: MW 598.77, ALogP 4.87, HBA 8, HBD 2, PSA 113.68, QED 0.3
Compound (SMILES): CC(=O)NCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cn(C)cn3)c2)c(-c2ccccc2)n1
InChIKey: WOXZGVPKIRNQQA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.48, ALogP 4.45, HBA 6, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): CNCC(=O)NC(Cc1cccc(OC)c1I)C(=O)OC
InChIKey: HHACPAUQPPKFJU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.22, ALogP 0.72, HBA 5, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): Brc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: OZAHEVLLVSEENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.15, ALogP 2.7, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1F.Cl
InChIKey: NVSFDSQTKASYKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.37, ALogP 2.49, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): Cn1ncc2c(NC3CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DJLJWNOKVJPLSW-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 337.43, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(N2CCOCC2)cc1
InChIKey: YEAWFNUSZVSSLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.44, ALogP 1.42, HBA 8, HBD 3, PSA 139.36, QED 0.44
Compound (SMILES): CN[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: SDTRCBAMAPSSLY-XYPYZODXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 7545 nM (pChEMBL 5.119999885559082)
Descriptors: MW 259.36, ALogP 2.02, HBA 5, HBD 2, PSA 54.25, QED 0.88
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3F)no2)CCCN1c1ccc(F)cc1
InChIKey: CWSDIZPKHIISKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.45, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCO1
InChIKey: HKOHBSFGQVYMGV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.44, ALogP 3.36, HBA 4, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3nnn(C)n3)c2)nc1C
InChIKey: GGXOWSHRSUEALX-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 500 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.49, ALogP 1.58, HBA 10, HBD 2, PSA 140.99, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1OC
InChIKey: YGLNFSNFANRIFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.43, ALogP 2.81, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CC2)c1Cl)C(=O)OC1CC1
InChIKey: NESIYRJWYRMMHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.75, ALogP 2.65, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: JTLPQCZWUVHUDG-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.09, ALogP 5.51, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)NC(CO)(CO)CO)CC4)cc1F)(C3)C2
InChIKey: AGOMXPNDYJJRAD-MZONKSDOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 588.72, ALogP 2.82, HBA 6, HBD 7, PSA 160.02, QED 0.23
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: MOQWSIABFGAXAW-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.54, ALogP 3.84, HBA 7, HBD 1, PSA 113.6, QED 0.51
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccnc5)cccc34)CC2)s1
InChIKey: ZRRURNPVVSZWQV-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.71, ALogP 3.44, HBA 11, HBD 2, PSA 142.54, QED 0.32
Compound (SMILES): COc1cc(C(=O)O)cc2sc(C3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
InChIKey: DDKZVNGQZHZESD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 560.5, ALogP 7.47, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: AZSGFRVSSPAMNH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 86.39 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.46, ALogP 4.41, HBA 7, HBD 3, PSA 93.68, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)cc(F)c4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZKIJYXSTJPLSCY-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FAGMEXODQJCIFM-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.46, ALogP 0.38, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: HGPZACMXJQHILC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by FITC-GM addition and mesured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.01, ALogP 5.27, HBA 5, HBD 2, PSA 73.24, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3891 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QDOGZMBPRITPMZ-XIQIGJHASA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1784.16
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccc(O)cc1
InChIKey: ITDVEUYCYGJTJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 269.34, ALogP 3.03, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O
InChIKey: LRPKHAICDSLLTF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.33, ALogP 1.7, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: QOVTUCLLIZZCHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 88.44 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.51, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: UCSHINHOAVARGQ-GOSISDBHSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS ρCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 11740 nM (pChEMBL 4.929999828338623)
Descriptors: MW 460.6, ALogP 4.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cccnc23)s1
InChIKey: VEIRVHDVALFYDP-CABCVRRESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from hERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 3.98, HBA 8, HBD 1, PSA 85.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: YXGLPPYKPHYFGE-GIDUJCDVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.43, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cccnc5)cc24)CCCCC3)C1
InChIKey: QGEOXZBYCVOQPZ-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): CN1C(=O)CCCCCCCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)C1CC(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: DEMCPPHSNLJNTG-RLZXXUCQSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.78, ALogP 5.42, HBA 4, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1cccc2nn(-c3cc(N)ncn3)cc12
InChIKey: XJHNDUGHFDIXDU-CLAHSXSESA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Inhibition of human cytosolic ThrRS assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.41, ALogP -1.15, HBA 11, HBD 4, PSA 188.34, QED 0.39
Compound (SMILES): O=C(NCCO)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: YYGPFROMPLGBMY-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.44, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4C3CCOCC3)c[nH]c12
InChIKey: GBZWWXBLAZUCRP-DEOSSOPVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.51, ALogP 3.05, HBA 6, HBD 1, PSA 83.58, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: FMVYKXZPFRGNJG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 439.52, ALogP 4.36, HBA 6, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XZJHYNMIHBWFCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.09, ALogP 6.4, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccccc2)n1
InChIKey: QWJULXPIBCHMDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: DINCRWLXSQGFFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.67, ALogP 5.36, HBA 4, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: VFUJAWITIWCIGE-FQEVSTJZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 501.54, ALogP 3.09, HBA 7, HBD 4, PSA 164.15, QED 0.32
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): CCCCCNc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MUPGKVJERVDPBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH-477 induced cAMP production incubated for 30 mins by luminescence based analysis
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 340.51, ALogP 4.99, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 307.77 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: YYCIWYLEVGCTIA-QHHAFSJGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.41, ALogP 2.88, HBA 5, HBD 1, PSA 87.76, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(CC)nc1-2
InChIKey: YZAWRNQDLYPVML-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.52, ALogP 3.39, HBA 9, HBD 2, PSA 117.93, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(Sc2c[nH]c3c(=O)[nH]cnc23)c(/C=C/P(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: IVNSAEBFNNPXFX-TXOOBNKBSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.39, ALogP 3.34, HBA 5, HBD 4, PSA 128.3, QED 0.46
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4c(C)noc4C)cc23)cc1
InChIKey: KBLKLRRKBUIMEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.49, ALogP 5.43, HBA 7, HBD 1, PSA 63.84, QED 0.48
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4cnc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: ILTRRPZQEDFWTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.51, ALogP 4.71, HBA 8, HBD 2, PSA 94.08, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)nc1N(C)c1ccc2c(C)n(C)nc2c1
InChIKey: IIPGRCOLWREKPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): N#Cc1c(F)c(F)cc(C(=O)O)c1F
InChIKey: GZUHLIHTFRDVMF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.1, ALogP 1.67, HBA 2, HBD 1, PSA 61.09, QED 0.7
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCS1(=O)=O
InChIKey: ILMXPKBEEIKSAB-HMFCALDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.98, ALogP 4.22, HBA 4, HBD 2, PSA 90.33, QED 0.67
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc2c(c1)OCO2
InChIKey: NXXFUMVQYJTVBE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.45, ALogP 1.92, HBA 9, HBD 1, PSA 108.44, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTHKWORYTIOVLB-NMIHRBCNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 524.02, ALogP 2.39, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1cncc(Cl)c1
InChIKey: BAHAKPRBUNPURW-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.72, ALogP 3.76, HBA 2, HBD 1, PSA 33.12, QED 0.9