lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIKey: GZISCDFYXJHFBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.52, ALogP 2.63, HBA 6, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
InChIKey: DGULQSWQLJIZCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.41, ALogP 6.68, HBA 4, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CN2CCCCC2)c1.Cl
InChIKey: ZAXSCBVLAOJULG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.51, ALogP 3.11, HBA 6, HBD 1, PSA 82.55, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: KPPZOMAQTOGXBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.4, ALogP 4.56, HBA 5, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(C)=O)c2cn1
InChIKey: USABNRUSMYNPRU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.45, ALogP 3.38, HBA 4, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): Nc1nccn2c([C@@H]3CCC[C@H](c4nnc[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: DXCPJOXOIRMELN-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.55, ALogP 5.2, HBA 8, HBD 3, PSA 139.77, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1)OCc1ccccc1
InChIKey: OAARVBMNOLRHMU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 9431 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.49, ALogP 5.71, HBA 7, HBD 4, PSA 103.71, QED 0.29
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-MSOLQXFVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: UCTMYARPCLQYDJ-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(C)(=O)=O)C1
InChIKey: QZOGHNDWZHFIJP-DTORHVGOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 295.37, ALogP 0.47, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(-c4ccccc4)ccc13)C2=O
InChIKey: XKXFGLPSAPJUTG-MYYYXRDXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.54, ALogP 4.26, HBA 6, HBD 2, PSA 79.48, QED 0.43
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n(C3CCCNC3)c2n1
InChIKey: MPFTYTXJRHGYBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.28, ALogP 3.13, HBA 4, HBD 2, PSA 72.94, QED 0.79
Compound (SMILES): CSc1sc(C(=O)Nc2ccccc2)c2c1-c1sncc1CC2
InChIKey: XMNSVNFMPITTJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 4.94, HBA 5, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CN(C)c1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12
InChIKey: KDUJWZZBNSGWLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.98, ALogP 5.03, HBA 6, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): Cc1cc(OCC2CCN(Cc3ccccc3F)CC2)c2c(N)nc(N)nc2c1
InChIKey: JFTYPMJWPPRBMN-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 12.31 nM (pChEMBL 7.909999847412109)
Descriptors: MW 395.48, ALogP 3.53, HBA 6, HBD 2, PSA 90.29, QED 0.69
Compound (SMILES): CC(=O)N1CCc2nc3ccc(C#N)cc3c(NCc3ccnc(Cl)c3)c2C1
InChIKey: PJACAPMRRAZIEN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.86, ALogP 3.67, HBA 5, HBD 1, PSA 81.91, QED 0.69
Compound (SMILES): COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LBAAFEMFVBTQLN-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.16, ALogP 0.74, HBA 9, HBD 2, PSA 114.52, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)cc1-c1ccc(O)cc1
InChIKey: KMMCDEQCSKZIRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.31, ALogP 3.41, HBA 4, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CN1CCOCC1
InChIKey: REPKZIYHWKNJBG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.43, ALogP 0.42, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OC[C@H]2CCC(=O)N2)cc1
InChIKey: GAIODNFLPQZKLW-HZPDHXFCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.46, ALogP 0.96, HBA 7, HBD 2, PSA 126.27, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IMVKQRVUZQWJIC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 543.65, ALogP 7.63, HBA 4, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(C#Cc2ccc(Cn3ccnc3)cc2Cl)cc1C#N
InChIKey: JIPUYLUUJVZDNL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in cell membranes after 30 mins by [35S] GTPgammaS binding based scintillation counting analysis
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 375.86, ALogP 4.64, HBA 4, HBD 0, PSA 50.84, QED 0.62
Compound (SMILES): CCCCC(=O)c1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cn1CC
InChIKey: ZSCTZYHWDTVKNN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.68, ALogP 7.2, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C[Si](C)(C)C)C(=O)O
InChIKey: MBPNCQJILYQPQH-CLCUVVPESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 756.08
Compound (SMILES): Cl.O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIKey: UXEGYVXMUKZQFZ-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1c(C2=C(N=O)Oc3cccnc3N2)cnn1-c1ccccc1
InChIKey: XEXSDOQOIIGUSB-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 319.32, ALogP 3.47, HBA 7, HBD 1, PSA 81.4, QED 0.75
Compound (SMILES): CCc1nc2ccc(-c3cccnc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: UBYKAUVQNSICFT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.52, ALogP 5.99, HBA 6, HBD 0, PSA 46.32, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: ICLCNRQKXFUFEX-MDWZMJQESA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.35, ALogP 4.64, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCCOC)c3cc(C(=O)O)ccc32)cc1
InChIKey: DMZFMAYKHVSQOO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 549.71, ALogP 7.28, HBA 6, HBD 1, PSA 94.83, QED 0.12
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: MPLFGWFRVWQFNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(C(=O)O)CC3)nc2)c1)C(=O)CN.Cl.Cl
InChIKey: MFQMTWLSNAUJHO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.45, ALogP 1.36, HBA 6, HBD 2, PSA 112.65, QED 0.77
Compound (SMILES): Cc1ccc(O)c(/N=C/c2coc3ccccc3c2=O)c1
InChIKey: BBAWFFQZBJIJGQ-GIJQJNRQSA-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.3, ALogP 3.56, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): Cc1noc(C)c1CCS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O
InChIKey: GHSLOUYTJZIIRU-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1222.43
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(O)c2ncccc12
InChIKey: OJLGNZLQZARSMO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.81, ALogP 3.42, HBA 4, HBD 1, PSA 70.5, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIKey: CUJPBDFKHKONSK-DEDYPNTBSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.4, ALogP 2.68, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(CNCc3ccccc3)nn2)CC1
InChIKey: GVMUJFXKKPIMRM-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 2.59, HBA 6, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: SMOVCJQIQLSTAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 441.6, ALogP 3.76, HBA 6, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2OCc2ccc(Cl)cc2)cs1
InChIKey: GOAZOFMNXDONAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476, ALogP 6.29, HBA 5, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: RQSYNGPDWYTPSO-CTZQYXLCSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.55, ALogP 4.48, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XDCPTKKQNAGZNF-HPUNYJORSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)c2ccc(F)cc2)C4)cn1
InChIKey: WYNOAUOORQWWAV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.5, ALogP 1.94, HBA 9, HBD 1, PSA 114.77, QED 0.48
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(N(C)C)n[nH]3)C2)n1
InChIKey: PLNMMISHXAKOKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.47, ALogP 2.21, HBA 6, HBD 1, PSA 82.94, QED 0.75
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCc4ccccc4)cc3)c12
InChIKey: PDSSQGHYCJMBBM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.44, ALogP 4.3, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: BKWGBOHRIXIHPW-FSJBWODESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OC
InChIKey: LTSSPZVYVIFFFL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF using MEK1 as substrate in presence of [33P]ATP by Hotspot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.92, ALogP 7.67, HBA 5, HBD 2, PSA 81.71, QED 0.27
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: MZYFUTAKZNZIFC-ZDUSSCGKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.87, ALogP 4.5, HBA 5, HBD 2, PSA 86.55, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1
InChIKey: FBRJXIUXVPHIGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 39040 nM (pChEMBL 4.409999847412109)
Descriptors: MW 416.3, ALogP 4.48, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: XILLYJBTJGUMQI-OLWNVYNHSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 683.88, ALogP 4.12, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1
InChIKey: RIQLPHNAJLDPJX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.67, ALogP 3.28, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ccccn2)c1
InChIKey: RLBBJINJWALGGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells at -125 mV holding potential yielding 20 to 50% inactivation after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.41, ALogP 6.08, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CN(c1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1)C1CCC1
InChIKey: LKOPDZSJHLJTCC-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 473.52, ALogP 4.77, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Cc1cc2cc(C(=O)NC3Cc4ccccc4N(C[C@@H](O)CO)C3=O)[nH]c2s1
InChIKey: IECQNRILYKNQKM-IURRXHLWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10950 nM (pChEMBL 4.960999965667725)
Descriptors: MW 399.47, ALogP 1.58, HBA 5, HBD 4, PSA 105.66, QED 0.52
Compound (SMILES): CCOc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2)c1Cl
InChIKey: GAKFCHJWLBFDFV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 556.08, ALogP 5.9, HBA 6, HBD 1, PSA 74.6, QED 0.46
Compound (SMILES): CSc1nc(N2CCOCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: QGGIXKZOWARZOR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.44, ALogP 3.18, HBA 6, HBD 0, PSA 43.18, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc1
InChIKey: GDQYAJLFJPYUPT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) using T(S)2 as substrate incubated for 30 mins in presence of NADPH measured for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 4.05, HBA 4, HBD 0, PSA 44.49, QED 0.71
Compound (SMILES): CCCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: NXCXDWJNFKFGCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Enzymatic Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.8, ALogP 4.43, HBA 3, HBD 2, PSA 75.21, QED 0.69
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)COCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: AMEHIBACIMHCCI-JGCGQSQUSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 744.84, ALogP 4.04, HBA 12, HBD 4, PSA 181.92, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CN2CC1C(=O)N(C)C2=O
InChIKey: HDARVHRSUDNPTF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.45, ALogP 2.31, HBA 6, HBD 2, PSA 104.11, QED 0.48
Compound (SMILES): N#CC[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: IQLFUXYOBMCCDH-CABCVRRESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.38, ALogP 2.27, HBA 6, HBD 1, PSA 87.48, QED 0.91
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(C)(=O)=O)c3)ncn2)c1
InChIKey: WTEYTDJQFFFYQQ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.52, ALogP 2.28, HBA 8, HBD 3, PSA 130.15, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12
InChIKey: JTWCTUVJACKEKZ-BWNDKRECSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.38, ALogP 3.12, HBA 6, HBD 4, PSA 129.23, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: NMTPOYQGGPCXAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.89, ALogP 7.32, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): Cn1c2ccccc2c2nc(NCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: VGQWMVVZSJHQHF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 3.74, HBA 6, HBD 2, PSA 80.95, QED 0.51
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@](C)(O)[C@](C)(O)C(=O)O1
InChIKey: JIBDGMOJFJRXLF-MHYDUNGASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 800.94, ALogP -1, HBA 16, HBD 10, PSA 265.52, QED 0.1
Compound (SMILES): O=C1NCc2cc(Nc3cc(NC(=O)C4CC4)ncn3)ccc21
InChIKey: MIVZVCNGBMCBAA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.33, ALogP 1.81, HBA 5, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): O=C(Nc1cc(C2(CO)CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: LMVZYNVFNCJWQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 432.44, ALogP 2.92, HBA 9, HBD 3, PSA 127.33, QED 0.44
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: IUKGNRGZBJIJKL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.28, ALogP 4.27, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3C(F)(F)F)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: BNKLZAHWDNTRKU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 297.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 494.48, ALogP 6.53, HBA 4, HBD 1, PSA 85.49, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)NC)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: DOFDOBAUWBYPNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.45, ALogP 2.4, HBA 9, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(Cl)cc3)nc(C)c2c(=O)[nH]1
InChIKey: NZIOLDXYBCNABG-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.83, ALogP 2.25, HBA 7, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): CCCC(=O)OC(C)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: UOEAEXRHBJNZDJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.32, ALogP 5.31, HBA 8, HBD 0, PSA 95.22, QED 0.34
Compound (SMILES): Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIKey: ITXLJCZHADUIMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 2.28, HBA 4, HBD 3, PSA 79.62, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: OXUNLNHETLJJLQ-XSTNXKJRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells harboring mCerulean and mCitrine fused Epac protein assessed as increase in cAMP level up to 30 mins by fluorescence assay
Measurement: EC50 = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3819.11
Compound (SMILES): O=C(CNc1ccccc1)N/N=C1\CCCc2cnccc21
InChIKey: IKRAEECWWJJXGV-CAPFRKAQSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.36, ALogP 2.35, HBA 4, HBD 2, PSA 66.38, QED 0.85
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: RGQAYSMKTZIBMN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 565.59, ALogP 4.37, HBA 9, HBD 2, PSA 141.45, QED 0.24
Compound (SMILES): COc1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: AEOZKUKWFQRNSE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.5, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: VCXHZQXVKCMJJU-HXKXIXNFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.6, ALogP 4.73, HBA 5, HBD 1, PSA 78.91, QED 0.76
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: SVFOBYVGCNKSJK-FBBJYXRJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 870.79, ALogP 2.92, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Fc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: UPWBKBBTHMGKEI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 5.97, HBA 0, HBD 2, PSA 31.58, QED 0.41
Compound (SMILES): CN(C)C(=O)N1CC(Oc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)C1
InChIKey: DGCDCXGDNVBQOY-HKOYGPOVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.44, ALogP 2.78, HBA 7, HBD 1, PSA 95.81, QED 0.41
Compound (SMILES): COC(=O)C(C)C/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: DYYQOUVXQYDGMR-DQSJHHFOSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.59, ALogP 5.49, HBA 5, HBD 1, PSA 59, QED 0.32
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCN2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: WNOLENWLIXDFMX-UHFFFAOYSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.58, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1
InChIKey: KTKRIDYZLMZXDC-LPHOPBHVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1ccc(OCC2CN(C(=S)SSC(=S)N3CCOC(COc4ccc(C)cc4)C3)CCO2)cc1
InChIKey: CDBCCTUNOLHZQV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 564.82, ALogP 5.11, HBA 8, HBD 0, PSA 43.4, QED 0.35
Compound (SMILES): Cc1cn2c(=O)n(-c3ccc(O)cc3)nc2c(=O)[nH]1
InChIKey: OWWZSBFHJSSBSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 258.24, ALogP 0.19, HBA 6, HBD 2, PSA 92.39, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccnc2ccc(Br)cc12)C(F)(F)F
InChIKey: PUYTVVBHDZMWJU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.13, ALogP 3.26, HBA 3, HBD 1, PSA 59.06, QED 0.9
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ZMDIGBLEWXRDKU-KHVHFHLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1051.18
Compound (SMILES): Cn1cnc2cc(-c3ccncc3/C=C/C(=O)Nc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: JABPAJZAVOREHB-WEVVVXLNSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)O)c2)cc1
InChIKey: MVOQPCAWPWPLHS-YTEMWHBBSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.68, ALogP 5.22, HBA 9, HBD 1, PSA 142.5, QED 0.23
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2c1C
InChIKey: HGSVWJLEZYBMLU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 427.4, ALogP 4.74, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Cl)c2)cc2sccc21
InChIKey: GSGXMHUGQNEGCX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 290.77, ALogP 4.15, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CN(Cc1ccccn1)C(=O)Cn1c(-c2cccs2)cc2ccccc21
InChIKey: PUULXMCIENDJKJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 361.47, ALogP 4.42, HBA 4, HBD 0, PSA 38.13, QED 0.53