lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CC2(C1)CN(c1nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
InChIKey: KBXKLQCBNYIIJY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.09, ALogP 4.61, HBA 7, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: CTESNTDBHXHCDT-DTSOYLDXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 522.64, ALogP 2.13, HBA 7, HBD 3, PSA 143.14, QED 0.39
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WBJBJRRBRAYISF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)=CC2(C)C
InChIKey: IDSNFKKWUSEDKA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.32, ALogP 3.55, HBA 5, HBD 1, PSA 84.58, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(N)(CO)CC3)nn12
InChIKey: GPYRIDXFRONXQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 377.45, ALogP 1.9, HBA 8, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
InChIKey: KLBWMEYNOVOXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 21 degreeC by fluorescence spectroscopy based
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.35, ALogP 2.25, HBA 5, HBD 2, PSA 99.82, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(F)c2ncc(I)cc12
InChIKey: SQICFFGSDVNDQF-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His6-tagged TET2 (unknown origin) expressed in Escherichia coli assessed as reduction in hmC and fC levels preincubated for 30 mins followed by Fe(II) addition and measured after 1 hrs using 5'-CACmCGGTG-3' palindromic oligonucleotide as substrate by MALDI-TOF MS analysis
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 352.13, ALogP 1.63, HBA 3, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(C(N)=O)cc1
InChIKey: UCQXAXWSRYGURJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 573.05, ALogP 3.84, HBA 9, HBD 2, PSA 132.41, QED 0.3
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2C[C@H](O)C2)cc1Cl
InChIKey: ZPLSCKIRMQZNKB-WGSAOQKQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.95, ALogP 5.45, HBA 6, HBD 1, PSA 73.31, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)NCc4ccccc4)ccc32)cc1
InChIKey: AHQSITHVQNDMCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.52, ALogP 4.88, HBA 2, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FRIGWRRZMMGYFM-NEPJANSGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 257.24, ALogP -1.16, HBA 6, HBD 4, PSA 112.16, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)[C@@H](C)OCc1ccccc1
InChIKey: PEYXLANBCVVLLN-GQDVPIKJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.6, ALogP 1.77, HBA 6, HBD 4, PSA 142.7, QED 0.27
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QONCFSQPRCINOK-WIIHZIRBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1031.21
Compound (SMILES): CCNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
InChIKey: IHTLUCFWZSRECR-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 648.58, ALogP 7.02, HBA 5, HBD 4, PSA 99.69, QED 0.19
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JZZXDWFHPKMZGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CC(=O)Nc1ncc(CN2CCCC(C(=O)NC3CCCCC3)C2)s1
InChIKey: XWVMGWUKBKNPAO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.52, ALogP 2.76, HBA 5, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIKey: OHVWKHRZHWQZFP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 552.39, ALogP 5.2, HBA 7, HBD 0, PSA 119.29, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: MPVZTDPTTFCXQQ-BZSNNMDCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 desuccinylase activity (unknown origin) using succinyl-lysine as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 642.78, ALogP -2.62, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): CCN(CC)CCCSC(=S)N1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: NTYWREHBWRTOAO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 747.5, ALogP 8.82, HBA 10, HBD 2, PSA 99.69, QED 0.12
Compound (SMILES): C[C@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: ULZFXKNWGSBUBO-AWEZNQCLSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCCCCN(C)CCn1cc(-c2cc(C(=O)O)ccn2)nn1
InChIKey: CSYJKVLAIVFBBK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of N-terminal FLAG/His-tagged full-length human KDM5C (2 to 1560 residues) expressed in baculovirus infected Sf9 insect cells using peptide substrate incubated for 2 hrs by Alpha Screen assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 331.42, ALogP 2.55, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOFTWHRYJGDZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.6, ALogP 3.89, HBA 6, HBD 1, PSA 95.05, QED 0.33
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: KDMZZYWXGOGWFK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.45, ALogP 2.1, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): Clc1ccc(/C=N/c2ccc3cn[nH]c3c2)cc1Cl
InChIKey: HNHGFMUCHFXXMO-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 15 mins by Amplex red MAO assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3cccc(F)c3)s2)S/C1=C\c1cccc(F)c1
InChIKey: KRKCFDZWLZBPSQ-ZSOIEALJSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of full length His-tagged DENV-2 NS5 incubated for 1 hr
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.44, ALogP 4.37, HBA 6, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: GXHIOUVOPIQEGR-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.36, ALogP 3.15, HBA 5, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1CCNC2
InChIKey: NGKVVXLYLLGHOG-SNVBAGLBSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.44, ALogP 2.49, HBA 6, HBD 3, PSA 70.07, QED 0.54
Compound (SMILES): CCCOc1ccc2c(c1)SCC(=O)N2
InChIKey: WAYIQFWPSSDARF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 223.3, ALogP 2.52, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: DPUXCMVAGNJWQF-JUTYNXCLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 539.66, ALogP 4.73, HBA 5, HBD 2, PSA 105.23, QED 0.29
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cccc3c2OCO3)C(=O)Cc2ccsc2)cc1
InChIKey: DJLMNDROHBGXSG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.61, ALogP 3.2, HBA 6, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cncn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: KNSTXCZUQBKRMN-MBSDFSHPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 404.51, ALogP 4.12, HBA 5, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: SZEBWNUWNIQDCX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.54, ALogP 2.52, HBA 8, HBD 2, PSA 74.78, QED 0.62
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)NC[C@@H](C)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)O
InChIKey: YDBAEHJGQNWXEY-KNQAVFIVSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 544.58, ALogP 3.44, HBA 7, HBD 4, PSA 160.49, QED 0.14
Compound (SMILES): O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O
InChIKey: UXHISTVMLJLECY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human liver using pyruvate as substrate incubated for 3 mins by fluorescence assay
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1ncnc(N)c1C#N
InChIKey: AEWWFVHHRBDZGN-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.91, ALogP 3.41, HBA 9, HBD 1, PSA 126.61, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: ARNUOBFNWJKPHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 529.04, ALogP 3.67, HBA 7, HBD 2, PSA 124.15, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N/NC(=O)c1cc(Br)ccc1O
InChIKey: WAOSPHRCFBQHLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of GST-tagged recombinant full-length human HPK1 expressed in baculovirus expression system using kinase substrate preincubated for 10 mins measured after 2 hrs in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.61, ALogP 2.89, HBA 4, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: CNPQSTIMJPILPD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.29, ALogP 5.02, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1N(CCN1CCCC1=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: AIMILRVGHNLWBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 535, ALogP 5.29, HBA 5, HBD 2, PSA 100.21, QED 0.43
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: DQNFNAVAXBXPLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.52, ALogP 3.73, HBA 9, HBD 2, PSA 116.21, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CC#N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: JQZZHZONPCRDMT-LQJZCPKCSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 16.84 nM (pChEMBL 7.769999980926514)
Descriptors: MW 676.82, ALogP 3.94, HBA 6, HBD 5, PSA 169.29, QED 0.13
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1
InChIKey: OHTCHAVBKCVHQH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.39, ALogP 3.27, HBA 6, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3F)nc3ccccc23)n[nH]1
InChIKey: SEYMXOTYYFFJAP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.39, ALogP 4.16, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): NOCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: MEYGWKXBLNVWIP-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.25, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(Cc3cc(-c4ccc(Cl)s4)on3)c3ccccc23)CC1
InChIKey: JPAWFCZBTMSZFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)C1Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: YKSZHRNCWHWDGN-USHAHLKOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 848.1, ALogP 6.25, HBA 8, HBD 3, PSA 146.38, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: IIFODDWMFNMVPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 5.66, HBA 6, HBD 2, PSA 86.52, QED 0.31
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: XPUQCHODVKLTMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 651.73, ALogP 2.27, HBA 12, HBD 5, PSA 202.15, QED 0.1
Compound (SMILES): O=C1c2cc(Oc3ccc(OCc4cn(CCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@H]5CO)nn4)cc3)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
InChIKey: AIZMHGROQIAGSI-GGHJCZBGSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2528.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)cc1
InChIKey: SLAJDPKPJKUFGG-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 19.22 nM (pChEMBL 7.71999979019165)
Descriptors: MW 555.72, ALogP 1.48, HBA 7, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): Fc1cccc(COC2CCN(Cc3ncn4ccccc34)CC2)c1
InChIKey: CSCQSUWEFAICMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(Cl)cc3)cc2)[C@H]1NC(C)=O
InChIKey: JICNFBRDDIQTTB-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 225.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: BLOFILYJXBTPPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 758.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.03, ALogP 3.92, HBA 7, HBD 1, PSA 112.12, QED 0.22
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
InChIKey: MPXAEYSGFKRDQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 282.34, ALogP 2.83, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: HGBUNPKEWVTETN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.49, ALogP 4.64, HBA 4, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc3[nH]ncc23)c2nc3ccccc3nc12
InChIKey: PWZHVRVGKBHCEF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.35, ALogP 2.13, HBA 6, HBD 3, PSA 128.5, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: FWFYLCZASISOAF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 590.05, ALogP 6.94, HBA 5, HBD 3, PSA 100.13, QED 0.22
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O
InChIKey: VLQCYJWETPLOAT-YHLDCJFRSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to haspin (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 1574.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CCC4[C@@H](C2)N(CC2CC2)C[C@@]341
InChIKey: XKVVTSFXRSMKHI-HCPAMHCNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 3.89, HBA 5, HBD 0, PSA 55.15, QED 0.61
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCCCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: RKOTVFAEUHAHQH-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.52, ALogP 5.98, HBA 5, HBD 2, PSA 86.01, QED 0.32
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)On3cccn3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: GJUNXPHIXCJOOC-QSGYYAINSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 650.59, ALogP 0.3, HBA 17, HBD 0, PSA 203.31, QED 0.18
Compound (SMILES): FC(F)(F)c1cc(NCC2CNC2)c2cn[nH]c2c1
InChIKey: XIACIKPTWMNVKD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.26, ALogP 2.21, HBA 3, HBD 3, PSA 52.74, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](CC(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: JCHRAPWYUDIDKR-UNHORJANSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 856.13, ALogP 4.62, HBA 8, HBD 7, PSA 220.51, QED 0.08
Compound (SMILES): O=C(O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: YTLCMHXUZYKKRA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.22
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C)CC3)sc2n1
InChIKey: AHDOCRRLRUPCOH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.44, ALogP 0.37, HBA 8, HBD 1, PSA 65.77, QED 0.86
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccnc1)CCC2
InChIKey: NWTFCQUYQYCEOJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 612.75, ALogP 5.34, HBA 6, HBD 1, PSA 108.91, QED 0.27
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: GBJJMLCSNHLVQI-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 724.64, ALogP 5.99, HBA 8, HBD 6, PSA 208.12, QED 0.09
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ZCOSISPBLBDKQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.42, ALogP 0.54, HBA 6, HBD 2, PSA 138.14, QED 0.7
Compound (SMILES): COc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N3CCNCC3)ccc12
InChIKey: WMGVXVDCZLOVLV-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.49, ALogP 4.55, HBA 6, HBD 2, PSA 62.31, QED 0.6
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: OXUCOIGIMLDJOJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 581.74, ALogP 7.59, HBA 6, HBD 1, PSA 90.29, QED 0.16
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4cc[nH]c4c3)c2c1
InChIKey: HAMRINUEXJMHAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 183.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): O=C(NCCCCCCCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IAJMQFVLPYJVGY-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 977.26, ALogP 7.09, HBA 7, HBD 5, PSA 177.25, QED 0.05
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1ccc2c(cnn2C)c1
InChIKey: XTKHITZLGMPCPE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.55, ALogP 3.74, HBA 8, HBD 1, PSA 91.68, QED 0.39
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCCCNCCCCO3
InChIKey: WPWQBZJQMAGPBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 35.13 nM (pChEMBL 7.449999809265137)
Descriptors: MW 339.44, ALogP 4.26, HBA 5, HBD 1, PSA 46.62, QED 0.78
Compound (SMILES): Fc1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: MLMVCQYIAGOODR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cc(N(C)CCOC)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZWSVSRSYWXWBNR-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.46, ALogP 6.49, HBA 7, HBD 3, PSA 104.4, QED 0.18
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VPOFBDNYRDJOCK-CYZUTBKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP in human SH-SY5Y cells incubated fro 60 mins by scintillation counting analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 808.04, ALogP 4.53, HBA 7, HBD 7, PSA 212.74, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCCN(CCCN2CCOCC2)c2ccccc21
InChIKey: YSLXWUFMIJCQAD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.75, ALogP 6.49, HBA 5, HBD 1, PSA 65.12, QED 0.25
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cc(F)ccc32)cc1
InChIKey: KCNMTQVKKFREAN-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CNCCO
InChIKey: XDPZIFKCURPXCJ-HZEGPAAWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.59, ALogP -0.83, HBA 8, HBD 7, PSA 178.8, QED 0.13
Compound (SMILES): CC(C)[C@@H]1COC(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: BMGFCEIOJGMOJB-IRXDYDNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 425.49, ALogP 2.38, HBA 7, HBD 1, PSA 102.92, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: XZMCGAICYJEBRX-SOFGYWHQSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.42, ALogP 6.21, HBA 2, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): CN1C(=O)N(CCN2CCNCC2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: FPHAFJBGNRLAPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.5, ALogP 3.63, HBA 4, HBD 1, PSA 55.89, QED 0.74
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cccc3c2OCO3)C(=O)c2ccc(F)cc2)cc1
InChIKey: VUNPDDGSCYSUFB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 494.54, ALogP 3.35, HBA 5, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): CCOC(=O)c1n[nH]c2c1C[C@@]1(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]31)C2(C)C
InChIKey: XITSATDPGRQAHL-LQAZZROPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 565.8, ALogP 6.09, HBA 5, HBD 1, PSA 84.52, QED 0.33
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)NC3CC3)cc2O)cc1
InChIKey: SQPTXFYIUIXZGC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.4, ALogP 0.52, HBA 6, HBD 3, PSA 113.32, QED 0.7
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cc(F)ccc1F
InChIKey: QDGVJYDWVKUQTH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 405.4, ALogP 4.54, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccccc3C)C2)cc1F
InChIKey: LOHLOYKENOCAJW-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2C(=O)C(CCCc3ccccc3)=C(O)N3CCN=C23)cc1
InChIKey: KRWARMXJIVFVEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.58, ALogP 4.33, HBA 6, HBD 3, PSA 111.26, QED 0.4
Compound (SMILES): COc1cc(OC)c(C[n+]2ccn(Cc3ccccc3)c2C)c(OC)c1.[Cl-]
InChIKey: LEBILZLVKNSUBR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.44, ALogP 3.21, HBA 4, HBD 0, PSA 36.5, QED 0.61
Compound (SMILES): NC(=O)c1cc2[nH]ncc2c2c1ncc1ccccc12
InChIKey: DOAAUCBISZHYHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full-length human Pim-1 using RSRHSSYPAG as substrate incubated in presence of [gamma33P]ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 262.27, ALogP 2.36, HBA 3, HBD 2, PSA 84.66, QED 0.52
Compound (SMILES): CCCOc1ccc(CC(Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XYMQLACGAYNBRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.75, ALogP 7.36, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: OIDHAHYCWXGXHB-RDDLQQIBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 688.42, ALogP -0.96, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CN4CC(C(=O)OC)C4)cc3)=NO2)cc1Cl
InChIKey: PLRXGZLKPHWMIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.92, ALogP 4.21, HBA 6, HBD 0, PSA 60.36, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2Cl)o1
InChIKey: VJKAYNTYSBMZBO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.87, ALogP 3.77, HBA 5, HBD 1, PSA 102.84, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: CDAWMQZSOPLPRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 3, PSA 118.2, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2ccc(F)cc12
InChIKey: VBKVTRMFUFDLJN-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP 3.4, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: RDWPTNPNDDDGGL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.23