lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@@H]3C)nc12
InChIKey: JPEHHEUXHNQIIX-AWEZNQCLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3cccc(F)c3)ccc2=O)cc1
InChIKey: AEXYOZIVCLCUNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.44, ALogP 3.93, HBA 5, HBD 2, PSA 90.01, QED 0.48
Compound (SMILES): Cn1cc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cn1
InChIKey: DWEIDICVOJRPKW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.5, ALogP 3.98, HBA 6, HBD 1, PSA 71.46, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1C#N
InChIKey: CNEZZGJJHBVGRK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 1.058 nM (pChEMBL 8.979999542236328)
Descriptors: MW 380.44, ALogP 3.37, HBA 5, HBD 1, PSA 82.79, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC(C)C)c(F)c3)c(Cl)c2)cc1
InChIKey: CVMXAIJIDNDXFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.47, ALogP 6.97, HBA 3, HBD 1, PSA 63.24, QED 0.35
Compound (SMILES): C=C(N)NCCC[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H](C)OP(=O)(O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: VBFKWNOEBPZAQH-AQCRAIGHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1085.17
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCC3)C1
InChIKey: VSTGREJEJAWCOE-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.53, ALogP 3.67, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=S)NCc1cc(Cl)ccc1OC)C2
InChIKey: GOLZUESEGUFTMA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.04, ALogP 3.17, HBA 4, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): O=C(c1cn(CCOc2ccc(Cl)cc2)c2ccc(Br)cc12)C(F)(F)F
InChIKey: HYJHWBUVHNPGJK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.65, ALogP 5.88, HBA 3, HBD 0, PSA 31.23, QED 0.46
Compound (SMILES): O=C(NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1)N1CCOCC1
InChIKey: CAFMCZRVWKPFKV-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.58, ALogP 4.07, HBA 5, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): CCOCCn1c(-c2ccc(N(CC)CC)nc2)nc(Br)c1Br
InChIKey: OVQXCTHUGYABTF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.19, ALogP 4.35, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): Cc1cc(-n2c(C(C)c3ccccc3)nc3cc(O)c(O)c(O)c3c2=O)ccc1F
InChIKey: RYACPSUEAXOOJA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 406.41, ALogP 4.1, HBA 6, HBD 3, PSA 95.58, QED 0.45
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1)N2
InChIKey: OPZLYEPKPOCRPI-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.39, ALogP 2.9, HBA 6, HBD 3, PSA 91.65, QED 0.52
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(Cl)cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: YDFQDOXLAJSBSE-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.02, ALogP 7.63, HBA 4, HBD 1, PSA 64.35, QED 0.28
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3nccc3n2)CC1
InChIKey: IXCFPYZRCXUVJQ-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): c1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: AFLIYENGGJIFDE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 416.57, ALogP 6.35, HBA 4, HBD 1, PSA 33.73, QED 0.39
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cncc2F)cc1
InChIKey: OSDURSDXJXKAPQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 671.62 nM (pChEMBL 6.170000076293945)
Descriptors: MW 624.63, ALogP 3.15, HBA 12, HBD 2, PSA 145.5, QED 0.24
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QSXPTSWKVFPNTA-ILWQPVQZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1224.4
Compound (SMILES): CCOc1ccccc1CC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: QUZRRZGYIMRJQP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.5, ALogP 3.73, HBA 7, HBD 1, PSA 82.57, QED 0.58
Compound (SMILES): CCOC(=O)CSc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: LFXCELUXTCPLJR-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.47, ALogP 4.56, HBA 5, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(Cc1ccc(C(=O)NO)cc1)CC3
InChIKey: QQSAYNBSBOASON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.39, ALogP 3.12, HBA 5, HBD 2, PSA 74.94, QED 0.56
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1Br
InChIKey: SJAMJNYSHAIYNK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 645.95, ALogP 3.98, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): COCCNC1NC(SC(C)C(N)=O)=Nc2c1cnn2-c1cccc(Cl)c1
InChIKey: REWCRQRVIJMWKJ-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant GST-fused DAPK3 (1 to 320 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MYPT1 as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 408.92, ALogP 1.96, HBA 8, HBD 3, PSA 106.56, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)CSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GALYBYUNWLMIEA-XDODRLFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1736.15
Compound (SMILES): NC(=O)c1ccccc1OCc1cccc(NC(=O)Nc2cccc(Br)c2)c1
InChIKey: AKRLOQKVHUWNFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.3, ALogP 4.77, HBA 3, HBD 3, PSA 93.45, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1C(F)(F)F
InChIKey: XHNJOQIOEXMKNV-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.12, ALogP 1.5, HBA 3, HBD 2, PSA 87.49, QED 0.81
Compound (SMILES): Cn1ncc2c(NC3CCC(F)(F)CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: JRNHJZQGZNJZLQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.47, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CCO)c4ccccc4)n3)cc21
InChIKey: OSOIGEGGATXCOH-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP 3.78, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): O=C(Nc1ncsc1C(=O)NCCc1ccccc1C(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YRSWWCCGCLHKQN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.32, ALogP 5.4, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): Cn1ncc2cc(-c3nn(C4CC5(CNC5)C4)c4ccc(-c5cn[nH]c5)cc34)ccc21
InChIKey: JHZFOKSNQGAFSE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.5, ALogP 3.9, HBA 6, HBD 2, PSA 76.35, QED 0.47
Compound (SMILES): COc1cccc(CCNCc2nn(Cc3cccc(OC)c3)c3nc(-c4ccccc4Cl)c4cc(OC)c(OC)cc4c23)c1
InChIKey: HUDXQNXRPONLRD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 623.15, ALogP 7.32, HBA 8, HBD 1, PSA 79.66, QED 0.14
Compound (SMILES): C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(C)=O)c1
InChIKey: XOVAGOBPLOKGCV-JRHQVFHGSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 536.6, ALogP 2.25, HBA 11, HBD 3, PSA 133.14, QED 0.39
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HQFBMTXLTXVRAL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 582.45, ALogP 4.51, HBA 10, HBD 1, PSA 118.09, QED 0.27
Compound (SMILES): C=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OCC
InChIKey: UCQPTQZVHOHENE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone accumulation incubated for 30 mins by flow cytometric method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 2, PSA 46.28, QED 0.42
Compound (SMILES): Cn1c(C(=O)NCc2ccc(O)c([N+](=O)[O-])c2)c(Br)c2ccccc21
InChIKey: HLLDHEQTBHGUBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.22, ALogP 3.48, HBA 5, HBD 2, PSA 97.4, QED 0.51
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2[nH]nc(-c3ccc(OC)cc3)c12
InChIKey: OVKZMCCULVJECN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 391.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.53, ALogP 4.08, HBA 7, HBD 2, PSA 107.59, QED 0.33
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: FFTPSTJVKUBPGA-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 443.92, ALogP 3.08, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): COC(=O)CCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: JQISSLWFXJWBAV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 522.79, ALogP 6.7, HBA 4, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): Cc1c(CN2C(=O)c3ccc(CNCCO)cc3C2=O)cccc1-c1ccccc1
InChIKey: NIMNQMMIZUJURG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 3838 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.48, ALogP 3.54, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: FZFAUILAGLRSDR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 624.7, ALogP 4.35, HBA 10, HBD 4, PSA 167.42, QED 0.13
Compound (SMILES): O=C(O)CCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)C2CCC(C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: OEDHPLIOYVENKZ-ZBJSNUHESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK at Py+3 pocket
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 634.79, ALogP 5.43, HBA 6, HBD 4, PSA 178.38, QED 0.13
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2F)cc1C(F)(F)F
InChIKey: NHXNTAYQWOMAPA-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 586.59, ALogP 7.69, HBA 6, HBD 2, PSA 84.95, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: YIWBHBGLZOKJNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.52, ALogP 3.65, HBA 7, HBD 3, PSA 103.27, QED 0.25
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cccc(N)c1
InChIKey: VYPAJEXKRIIIQT-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 609.76, ALogP 5.4, HBA 9, HBD 3, PSA 160.25, QED 0.17
Compound (SMILES): O=C(O)Cn1cccc1Cc1c(O)n(-c2c(Cl)cccc2Cl)c2ccccc12
InChIKey: DXVZZGGBGOZNDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.28, ALogP 5.12, HBA 4, HBD 2, PSA 67.39, QED 0.48
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(C)(=O)=O)CC3)ncnc12
InChIKey: MZGPRJSANYSTAF-LBPRGKRZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.52, ALogP 1.38, HBA 7, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CC1(N)CCN(c2cnc3c(N4CCCc5ncccc54)n[nH]c3n2)CC1
InChIKey: JAVICEZKRILHOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.The inhibition of SHP2 by compounds of the disclosure (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.25 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat #D6567, 100 μM final) was added to the reaction and the conversion of DiFMUP to 6,8-difluoro-7-hydroxyl-4-methyl coumarin (DiFMU) was monitored continuously for 10 minutes with excitation at 355 nm and emission at 460 nm using a microplate reader (PolarStar, BMG).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 364.46, ALogP 2.15, HBA 7, HBD 2, PSA 99.85, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: AVEPMFDOKZCOAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 470.6, ALogP 4.65, HBA 6, HBD 1, PSA 87.78, QED 0.46
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(C4(NS(C)(=O)=O)CC4)c3)[C@@H]2C)c1Cl
InChIKey: MBAPNTNQQUVUQS-HNNXBMFYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.51, ALogP 4.7, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CN(C)Cc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: WTSKFMPYBFXQOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 409.45, ALogP 0.96, HBA 8, HBD 4, PSA 138.4, QED 0.34
Compound (SMILES): COc1ccc(C2c3c(nc(C)[nH]c3=O)Oc3c2n(C(C)=O)c2ccccc32)cc1[N+](=O)[O-]
InChIKey: MTQQHPZGMBSWSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 91240 nM (pChEMBL 4.039999961853027)
Descriptors: MW 446.42, ALogP 3.9, HBA 8, HBD 1, PSA 129.35, QED 0.33
Compound (SMILES): COc1cc(-c2cnc(Nc3cccc(OCCN(C)C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PBQKEWXFKZOWAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 521.57, ALogP 4.46, HBA 8, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): CCCOc1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: LUMJLDTYTQFOEX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.36, ALogP 2.91, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)CSC1=S)c1ccc2c(c1)OCCO2
InChIKey: YXNKFQKWLUHEGA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.39, ALogP 1.89, HBA 6, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(COCCC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)c1
InChIKey: STWVZEMDRFEVBX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 578.78, ALogP 4.61, HBA 8, HBD 2, PSA 99.69, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: NSNMVCGWTYPYMX-FUDKSRODSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 502.66, ALogP 2.59, HBA 5, HBD 3, PSA 121.6, QED 0.34
Compound (SMILES): CN(C)C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WFXQEQJEGUSYRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.47, ALogP 5.6, HBA 6, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)c2ccccc2)c1
InChIKey: DAYDKJARSAUEFP-DFXJHMEVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.01, ALogP 2.66, HBA 7, HBD 3, PSA 134.57, QED 0.25
Compound (SMILES): CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1
InChIKey: VOYZWDQJVPQGCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of Nano-Luc fused full length recombinant SIK1 (unknown origin) transfected in HEK293 cells using AMARAASAAALARRR as substrate incubated for 1 hr in presence of ATP by NanoBRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.47, ALogP 4.03, HBA 9, HBD 0, PSA 92.5, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(O)cc2)cc1
InChIKey: RMXOEPMDSDAHAJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.53, ALogP 5.08, HBA 3, HBD 3, PSA 82.35, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN(C)C(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: ZTDJXVKIVHSYDR-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.51, ALogP 3.09, HBA 9, HBD 1, PSA 127.52, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(c4ccccc4)C(F)(F)F)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: UPMNBGXJSVWPHC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 544.34, ALogP 6.87, HBA 5, HBD 3, PSA 104.31, QED 0.25
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCC(C(C)(C)O)CC3)cc2O1
InChIKey: UIFZEMDOPASCOK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.59, ALogP 4.27, HBA 8, HBD 3, PSA 126.74, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncco2)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIKey: NEENPLFMTPEWAP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.36, ALogP 3.81, HBA 7, HBD 1, PSA 85.84, QED 0.5
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C#N)c1
InChIKey: LQFPBHDZNLGBHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 364.41, ALogP 4.19, HBA 4, HBD 0, PSA 60.23, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2cc(CO)ccc2F)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: ZGIAXXURNSCMSJ-FYSMJZIKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 476.5, ALogP 3.14, HBA 4, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: SJXZTTFVVYAFTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.59, ALogP 4.74, HBA 4, HBD 1, PSA 44.29, QED 0.46
Compound (SMILES): O=C(c1ccc(/N=N\c2ccc(F)cc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: MMMZJYCVCIZISB-ZIADKAODSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.9, ALogP 6.9, HBA 4, HBD 0, PSA 49.96, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1c2ccccc2nn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: RESDRLULZBAUDP-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.45, ALogP 5.29, HBA 4, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): S=c1[nH]nc(Cc2ccccc2)n1Cc1ccccc1
InChIKey: ZHRFGHHXGMDPGA-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.38, ALogP 3.58, HBA 3, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(-c5ccc(C)cc5)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: QQBZQTKOJKQDMW-LINSMXGPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 635.63, ALogP 3.85, HBA 11, HBD 2, PSA 158.43, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: VQNBDXNYNQGAOZ-VLEAKVRGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.33, ALogP -0.17, HBA 5, HBD 2, PSA 92.86, QED 0.69
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(Cc3cn(CCC(C(=O)N(C)C)(c4ccccc4)c4ccccc4)nn3)CC2)c1
InChIKey: GTBRXTYCBGMMII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 601.2, ALogP 5.29, HBA 7, HBD 0, PSA 66.73, QED 0.23
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(Cn4ccnc4)cc3OC)c12
InChIKey: WWLSXLSGWWXWSL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.49, ALogP 2.92, HBA 9, HBD 2, PSA 108.7, QED 0.41
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc(F)cc1
InChIKey: HSWLXSWKRVKIAT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.63, ALogP 5.76, HBA 6, HBD 2, PSA 92.61, QED 0.2
Compound (SMILES): Nc1ccc2c(OCCOCCOCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WOABSKFRLPZLFB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NCC3(CO)CC3)cnn12
InChIKey: FEUGFTWWQAEUSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 1.7, HBA 10, HBD 4, PSA 138.47, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC(C)C)cc3)c(Cl)c2)cc1
InChIKey: FSZSSYNXYPBAEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 504.48, ALogP 6.83, HBA 3, HBD 1, PSA 63.24, QED 0.37
Compound (SMILES): CCc1nnc(NC(=S)NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: IYAXZWPOUHIREN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 342.47, ALogP 2.08, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): Cc1cc(=O)n(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1F
InChIKey: SHZBLRCXYAENEO-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 445.54, ALogP 4.67, HBA 5, HBD 3, PSA 74.74, QED 0.4
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc3c(cc12)n(C)c(=O)n3C
InChIKey: QPJNNPLRRYJVKJ-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 445.45, ALogP 3.52, HBA 7, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): COC[C@@H](C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: GVHXDIGCTVRTJP-DOMZBBRYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.45, ALogP 1.92, HBA 8, HBD 3, PSA 102.91, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)c34)C2)c(O)cc1O
InChIKey: FIPVJSDYLNSMFZ-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase profiling assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 567.71, ALogP 3.87, HBA 10, HBD 2, PSA 111.49, QED 0.49
Compound (SMILES): CONC(=O)c1cccc(C(=O)NOC)n1
InChIKey: GPTQPHITMOCDHQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 225.2, ALogP -0.34, HBA 5, HBD 2, PSA 89.55, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccccc1)CC2
InChIKey: YEJYLUGZGAQDHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 656.18, ALogP 8.48, HBA 5, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): Cc1cc2c(Cl)ccc(COc3cccc(N4C=NN(Cc5nc6c(F)cc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c2o1
InChIKey: RFTAKZPXIBGFKW-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 619.05, ALogP 5.61, HBA 10, HBD 1, PSA 118.45, QED 0.22
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(C(=O)O)c3ccccc23)n1
InChIKey: HCNCEIPHSZSMLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 383.41, ALogP 3.65, HBA 6, HBD 3, PSA 120.05, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(Sc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: VTVOVQWWIHAAGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 340.45, ALogP 4.01, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)NCCc3ccccc3)cc21
InChIKey: FVVRODREEMLXIT-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 382.49, ALogP 4.38, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(CNS(C)(=O)=O)c3)[C@H]2C)c1Cl
InChIKey: YJNYCIHIYFUFHN-CQSZACIVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 537.47, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCO2
InChIKey: QZKRZTACHMMLKD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.34, ALogP 3, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2cnco2)cc1
InChIKey: YZQGUBYRBCHDPD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 414.55, ALogP 4.95, HBA 5, HBD 0, PSA 64.8, QED 0.61