lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIKey: LWLCCIOCLOZXGU-SOUVJXGZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.65, ALogP 5.34, HBA 6, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](N)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
InChIKey: WGQSYFCEHXEPSG-BOZVYBBPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1988.36
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ZSFVWJGOTUAOPM-DWVIGKKNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 767.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.39, ALogP 4.2, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): CC(=O)NC1C/C=C\CCCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SENHUYPWTJFCFI-JNIFYOMMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1892.2
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: IXIBMIVZFCIQNK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.55, ALogP 3.56, HBA 5, HBD 2, PSA 99.67, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIKey: ZPHAURPRJQDKOS-FSJBWODESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.41, ALogP 3.25, HBA 5, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(NS(C)(=O)=O)cc3c2CCCN3)c1C
InChIKey: GLMQIIJYKOFTBX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 331.44, ALogP 3.1, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1
InChIKey: YSBLPKBPHAWICD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 5.3, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1
InChIKey: APZUHYITGIWJGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.44, ALogP 5.24, HBA 2, HBD 1, PSA 45.33, QED 0.49
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccnc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: CDOCIDGSLALRDQ-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CC(/C=C1\SC(=O)N(C(C)C)C1=O)=C\c1ccccc1
InChIKey: KGKMKERKANABIT-FNIWZSMSSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.38, ALogP 4.08, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1
InChIKey: CCDDCFJUHBTQAG-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.47, ALogP 2.58, HBA 6, HBD 3, PSA 126.13, QED 0.59
Compound (SMILES): COC(=O)c1cc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
InChIKey: MQTDFMBUSOBXJP-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 507.39, ALogP 3.09, HBA 7, HBD 3, PSA 120.44, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(S(C)(=O)=O)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: ZRZPBCLNVZRZQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 629.71, ALogP 5.43, HBA 8, HBD 1, PSA 120.49, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc(C(F)(F)F)ccc3O)ccnc2c1O
InChIKey: RHBZTJCSGOORBH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.31, ALogP 4.29, HBA 4, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): COC(=O)c1sc2nc(C)c(NC(C)=O)cc2c1N
InChIKey: SOZLIRIGTVLGDS-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 279.32, ALogP 1.93, HBA 6, HBD 2, PSA 94.31, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RSPIDHXLVXDISW-VIFPVBQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 233.22, ALogP 0.82, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): N#CN1C[C@H]2OCCN(c3ccc(-c4ccccc4)cn3)[C@H]2C1
InChIKey: GKUCDXCOHJKRQW-DLBZAZTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.12, HBA 5, HBD 0, PSA 52.39, QED 0.8
Compound (SMILES): C/C(=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CC=O
InChIKey: JHFAEOYLFNWNFE-NTUHNPAUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.45, ALogP 3.32, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)n(C)c3-c3ccc(F)cc3)ccn2)c1
InChIKey: FQCWFSKUCZHFLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M mutant using poly[Glu:Tyr] (4:1) as substrate measured in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.58, ALogP 5.89, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1cccc(Cl)n1
InChIKey: QHXVAMWZBSVRMT-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: XJUPRXWGIMZZIA-IXZGPFHVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2041.22
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: XOCFURBZLOENKU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 8.422 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.42, ALogP 2.89, HBA 6, HBD 2, PSA 88.71, QED 0.71
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: MMNYINTURABQHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 304.31, ALogP 0.14, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CCOc1ccc(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: DBLRLBZWFQIKEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 409.46, ALogP 5.28, HBA 4, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JUDQQFGVMIXQDR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.43, ALogP 0.87, HBA 8, HBD 1, PSA 104.42, QED 0.54
Compound (SMILES): CC(C)Nc1nc(Nc2ccccc2)nc(-c2ccccc2Cl)n1
InChIKey: XTUJYUYJEDAYCK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 339.83, ALogP 4.76, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): N#Cc1cc(C(N)=O)c(N)nc1N[C@@H]1CCCC[C@@H]1N
InChIKey: FSWMVYAMDQAFDD-VHSXEESVSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 274.33, ALogP 0.32, HBA 6, HBD 4, PSA 143.84, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1
InChIKey: NMQQDFFZFNMZMA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.33, ALogP 5.62, HBA 2, HBD 2, PSA 48.91, QED 0.49
Compound (SMILES): CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: BMCYBKHWPSWBQY-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.94, ALogP 3.41, HBA 7, HBD 3, PSA 109.31, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)NCCNC/C=C/c2ccc(-c3cccnc3)cc2)cn1
InChIKey: JIRNEZMFFCSOPQ-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 451.55, ALogP 2.08, HBA 6, HBD 3, PSA 113.08, QED 0.41
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5F)CC4)cc3n2)cc1Cl
InChIKey: JPUSPGWGNVGBRB-MXVIHJGJSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.03, ALogP 6.32, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCCNC(C)=O)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIKey: RNCINFJGGSQEHN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 915.11, ALogP 7.89, HBA 12, HBD 4, PSA 192.54, QED 0.05
Compound (SMILES): Cc1cc(C(=O)N[C@H](C)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: GPBZDMUBCQGEKQ-MRVPVSSYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.88, ALogP 3.73, HBA 5, HBD 3, PSA 112.57, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: JFEDDBXPDLNUGE-KFLBAXQASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1781.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c2[C@H]3C)[nH]1)C1CCOCC1
InChIKey: XYYNLRWFHZDVKB-PWCZPXJNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 901.08, ALogP 7.98, HBA 11, HBD 4, PSA 185.26, QED 0.1
Compound (SMILES): Cc1nc(C2CCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: WHVUEGADHJSRRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.4, ALogP 3.79, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): Cc1ccc(C)n1-c1cc(CNCc2cccc(C(=O)O)c2)ccc1C(=O)O
InChIKey: RBEMLBLPFDLAJE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 3.78, HBA 4, HBD 3, PSA 91.56, QED 0.58
Compound (SMILES): CCc1nsc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: JFQKCEULWMULNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 295.37, ALogP 3.87, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1cccc(N(C)C2CCC(=O)NC2=O)c1
InChIKey: XDCSZLOEGMKPTQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 0.94, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1CC[C@@H](c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIKey: HFIGCWCLTSHBNF-QRQLOZEOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.61, ALogP 6.46, HBA 5, HBD 2, PSA 84.14, QED 0.37
Compound (SMILES): CCC[S+]([O-])CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DNBQXSBMDAHGHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as inhibition of PEG2 production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition measured after 30 mins by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.61, ALogP 4.56, HBA 4, HBD 0, PSA 62.13, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1NCCN(C)C
InChIKey: MATQRKXWDVRHDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant (696-end residues) by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.58, ALogP 3.88, HBA 9, HBD 3, PSA 109.23, QED 0.29
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: DMGYXWZYKYHVBH-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.76, ALogP 3.22, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: ZOUWFECDLDOKNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.52, ALogP 3.72, HBA 5, HBD 1, PSA 71.69, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: STJCUZOTQPIXIR-JWKNPDOPSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1672.87
Compound (SMILES): O=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1O
InChIKey: REQZKLNNKXMMAK-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 478.63, ALogP 5.02, HBA 6, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)Nc3ccccc3)c2)ncn1
InChIKey: ZSWCFDOCPDYWRY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 2.77, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): O=C(NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccc2c(c1)OCO2
InChIKey: UZZAQZIEMXUGMZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 628.5, ALogP 7.19, HBA 8, HBD 2, PSA 121.42, QED 0.18
Compound (SMILES): COCCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: BVKYUFMKJPLPPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.44, ALogP 5.13, HBA 8, HBD 1, PSA 94.4, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: XOXIGOYEWHFRCB-GORMCOKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 852.01, ALogP 4.05, HBA 9, HBD 7, PSA 213.75, QED 0.04
Compound (SMILES): O=C(CNC(c1ccccc1)c1ccccc1)N1CCCc2ccccc21
InChIKey: KHQZZUIMFGYJMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Allosteric agonist activity at human mGlu7 expressed in CHO cells assessed as reduction in forskolin-induced cAMP production after 30 mins by cAMP reagent-based assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.47, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(C)(O)c1cn([C@H]2C[C@@H](C(=O)NC3(C(=O)C(N)=O)CCCCC3)N(C(=O)[C@@H](CC3CCCCC3)NC(=O)c3ccc4ccccc4c3)C2)nn1
InChIKey: OSAYSJKWQHVHAO-JBOQNHBVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.85, ALogP 3.44, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): CC(C)OC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccsc1
InChIKey: FFVZZOSGJLYAOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.32, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: CJUAZYWETNULHS-ZIAGYGMSSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.63, ALogP 4.95, HBA 6, HBD 3, PSA 66.05, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: KRNMWAXVLSBLCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.58, ALogP 3.6, HBA 8, HBD 3, PSA 111.72, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VQPWOMHPWMPGET-JTEMBWBYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 3013.46
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-QLMTVHTDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR2/BIR3 domain (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1121.45
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: CISYJEGKDYOMML-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.32, ALogP 4.17, HBA 6, HBD 3, PSA 128.92, QED 0.41
Compound (SMILES): Cc1nc2sc(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F
InChIKey: WYIFELZJFYXBGL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.54, ALogP 3.52, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: IYZNGHAEBYXLAS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 563.37, ALogP 6.88, HBA 4, HBD 4, PSA 124.18, QED 0.18
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccc5c(c4)C(=O)NC5)cc3s2)o1
InChIKey: MAHUWMXSXAPPEC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.49, ALogP 1.11, HBA 9, HBD 3, PSA 170.17, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1
InChIKey: QUSKIRSLVGFZJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 373.42, ALogP 3.07, HBA 6, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(O)CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIKey: BVXCJAGSMKQLOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length N-terminal GST- tagged PARP1 expressed in baculovirus infected sf9 cells using Colorimetric HRP as substrate incubated for 30 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.45, ALogP 3.89, HBA 5, HBD 2, PSA 66.73, QED 0.54
Compound (SMILES): NCc1cc2cc(Cl)ccc2[nH]1
InChIKey: JPXQQXPBWCBYCW-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 180.64, ALogP 2.28, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2cc3cc(OC)c(OC)cc3nc2-c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: KAIJOKGWQBSKOP-RPLLCQBOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA expressed in human AD293 cells assessed as reduction in TrkA phosphorylation at Tyr490 residues preincubated for 20 mins followed by NGF-stimulation measure after 5 mins by ELISA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.64, ALogP 5.15, HBA 6, HBD 2, PSA 84.95, QED 0.31
Compound (SMILES): CCn1ncc2ccc(NC(=O)COc3ccccc3C)cc21
InChIKey: FONABHMVFDFZGC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.37, ALogP 3.38, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1N1CC(C(=O)NCc2ccco2)C1
InChIKey: YVERMARCQWRPST-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 3.58, HBA 6, HBD 1, PSA 87.38, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(c5ccccc5)CC4)cc3)ncc2F)c1
InChIKey: RINLBHOARLXKMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 385.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 629.79, ALogP 6.45, HBA 9, HBD 3, PSA 94.65, QED 0.1
Compound (SMILES): Clc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)sc2-c2ccc(Cl)cc2)cc1
InChIKey: SWXGPRWGTHKINF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.49, ALogP 7.86, HBA 4, HBD 1, PSA 28.16, QED 0.3
Compound (SMILES): CC[C@H]1c2ccc(O)cc2OC[C@@]1(C)N
InChIKey: GJTGEGKNBHSUEU-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 2, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): O[C@@]1(c2ccccc2)CCC[C@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: RUTMZHDXFAFHMG-DHIUTWEWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.43, ALogP 4.64, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C[C@H]1O.Cl
InChIKey: RSXISZIJWUDZBC-QNBGGDODSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 424.42, ALogP 2.1, HBA 6, HBD 2, PSA 91.92, QED 0.76
Compound (SMILES): CNc1nc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1Cl
InChIKey: YSDUTCYLBWJGTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.81, ALogP 2.18, HBA 8, HBD 4, PSA 116.99, QED 0.31
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)n1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: NFUVBUNETZNUIB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 530.5, ALogP 6.17, HBA 6, HBD 2, PSA 93.21, QED 0.28
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=O)NC(=O)c1ccccc1)C2
InChIKey: WJZCRZCDFUVNTN-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(CO)C[C@H]21
InChIKey: SYUXGKTZZPXWFX-GDIGMMSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.89, ALogP 3.29, HBA 6, HBD 3, PSA 100.6, QED 0.68
Compound (SMILES): CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)CF)c1.Cl
InChIKey: IZVCBRMOEJDGQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel tail current by plate-based planar patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.39, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ACILESWMMGLQMP-BHICQDQESA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1979.32
Compound (SMILES): CC(C)(CC(c1ccccc1)c1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: DEYRCBQMUUNCSY-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.56, ALogP 4.86, HBA 4, HBD 4, PSA 85.35, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCN(CC3CCC3)[C@H](C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IUEQYINPISPONW-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.49, ALogP 1.46, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): N#Cc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: BNHXEDGDMJUVCJ-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.3, ALogP 2.24, HBA 6, HBD 2, PSA 120.95, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: SCUKDJAKLMTQPY-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.5, ALogP 3.2, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): COc1ncc(-c2ccn3nccc3n2)cc1NS(C)(=O)=O
InChIKey: UHHXNKYPVVAPEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.35, ALogP 1.17, HBA 7, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(F)(F)F)n1
InChIKey: ALURYTRQWWBOCN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.36, ALogP 2.48, HBA 5, HBD 1, PSA 83.88, QED 0.71
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: OZFREMIXAQNJTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 630.73, ALogP 7.14, HBA 8, HBD 0, PSA 103.62, QED 0.16
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(-c2ccccc2)c1
InChIKey: XJONIWPZFAPOFB-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.36, ALogP 4.8, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: NHUIFDIHYWSPOK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Poison activity at recombinant human topoisomerase 2beta using pBR322 plasmid as substrate after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 378.45, ALogP 4.54, HBA 5, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): COc1cc2c(=O)cc(CN)oc2cc1Oc1ccccc1.Cl
InChIKey: BLJQUPMLNACYLA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 297.31, ALogP 3.05, HBA 5, HBD 1, PSA 74.69, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1Cl
InChIKey: MBCXESCJLCVAAS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 5.61, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCC(C)C(N)=O)c2c1
InChIKey: KARNDMDMYXIFGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 311.39, ALogP 3.02, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO
InChIKey: QZZCBJMHOODNJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.36, ALogP 4.92, HBA 8, HBD 4, PSA 116.99, QED 0.18