lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: DBEPLOCGEIEOCV-HLECFUCJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: RAFDWHWJNZLGMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.2, ALogP 3.72, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3cc(C)ccc3C(C)C)ccc21
InChIKey: ANTXJKXXWZYQQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.61, ALogP 5.49, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: RSWZLBFMDBXIAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.96, ALogP 4.04, HBA 7, HBD 2, PSA 115.27, QED 0.37
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1cccc(Cl)c1
InChIKey: AOWPLRSEMPMOFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501187.2 nM (pChEMBL 3.299999952316284)
Descriptors: MW 464.9, ALogP 5.97, HBA 6, HBD 0, PSA 74.97, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-ORGXJRBJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(CN2CC[C@@]3(CCCNC3)C2)cc(C(F)(F)F)c1
InChIKey: CGQAVYALBIYOFB-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.35, ALogP 4.3, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1CCc1ccc(O)cc12
InChIKey: NPJWANZASAIMBS-HNNXBMFYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 2.89, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc3c2CCC3)cc1
InChIKey: FLXLKAGXWDEWAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.37, ALogP 2.39, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(=O)OC1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-RJRNDHSQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ARFRBLRWECLMCW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.95, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cc1oc(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc1CN1CCc2ccccc21
InChIKey: PCSOBULHAHHSIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 437.54, ALogP 5.48, HBA 4, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AFTPYXJACYGTDU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.54, ALogP 3.46, HBA 6, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: ILYADHRAYXVXEU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.87, ALogP 1.56, HBA 8, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1
InChIKey: VVJPFJASRWBUCN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 2.22, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1
InChIKey: WGAVEJLWHSUIAE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.52, ALogP 4.61, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1
InChIKey: RMAKBSPXUVWQGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.44, ALogP 2.74, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1
InChIKey: DZYDZBJSZKSBCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.41, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C1CC(c2cc(-c3ccccc3)no2)C1
InChIKey: OWTMXDSQUJACQO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.24, ALogP 2.79, HBA 3, HBD 0, PSA 43.1, QED 0.77
Compound (SMILES): CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
InChIKey: FZBNRFHFAZCQNK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 224.33, ALogP 3.87, HBA 0, HBD 0, PSA 3.01, QED 0.6
Compound (SMILES): O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: HMAHWLRTAIIUQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.23, ALogP 4.31, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): COc1cccc2sc(N(C)c3ccccc3)nc12
InChIKey: PQCZYLWTHDSHDF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.36, ALogP 4.07, HBA 4, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1
InChIKey: YERABYSOHUZTPQ-UHFFFAOYSA-P
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 546.8, ALogP 4.98, HBA 4, HBD 2, PSA 58.2, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1
InChIKey: PVSHWWYJTIESGI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.33, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: YNTITAOCSQPPEA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): CC(=O)c1ccccc1OCC(O)Cn1c(CO)nc2ccccc21
InChIKey: BTXVWPFLQAHRNL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 2.17, HBA 6, HBD 2, PSA 84.58, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCCCCN2C(=O)CCC2=O)cc1Cl
InChIKey: QXUSDJYQUUOCEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.82, ALogP 3, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): Oc1ccccc1CNCc1ccccc1O
InChIKey: ARMZYJYJGIRLRX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.28, ALogP 2.39, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)c1
InChIKey: HISQMAUZTVMJJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.45, ALogP 3.04, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GSHHRJVKXATPBG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 13894 nM (pChEMBL 4.860000133514404)
Descriptors: MW 425.92, ALogP 1.57, HBA 5, HBD 5, PSA 137.17, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nn1cnnc1
InChIKey: UOWPKVIDUNKFOK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 237.65, ALogP 1.71, HBA 4, HBD 2, PSA 71.84, QED 0.84
Compound (SMILES): COCCN=C(S)NNc1ccc(Cl)c(C(=O)O)c1
InChIKey: YSVVOFHVUXZJHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.77, ALogP 1.89, HBA 4, HBD 4, PSA 82.95, QED 0.21
Compound (SMILES): Cc1ccc(-[n+]2cc(=O)o[nH]2)cc1
InChIKey: XIIZHMNSBLVHKS-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 177.18, ALogP 0.55, HBA 2, HBD 1, PSA 49.88, QED 0.65
Compound (SMILES): Nc1cc(C(=O)O)ccc1Nc1ccc(F)c(F)c1
InChIKey: AZCYFFCEHVYOIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.23, ALogP 2.99, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1
InChIKey: QSQPGPRHGGCJFI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.58, ALogP 5.48, HBA 5, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cs1
InChIKey: MJWKYFFHCJWVGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.49, ALogP 5.07, HBA 4, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: WDIQXKYUSINZME-RTBURBONSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1)c1cccnc1
InChIKey: HMCAHAHCCWFPOF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 199.21, ALogP 1.73, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN=C(S)NNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: FGIJHTDWTRYFEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.38, ALogP 2.07, HBA 4, HBD 3, PSA 75.49, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: UTOWGAVHUWKJAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.53, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)cc1
InChIKey: OXNYKTOLIKQGOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.61, ALogP 3.68, HBA 5, HBD 1, PSA 80.64, QED 0.57
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCOCC1
InChIKey: YNKJZULRDBGWPX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 209.2, ALogP 0.11, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(CC)c3)c21
InChIKey: FPJRWBZUTAKPEF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.42, ALogP 4.11, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCOC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: PAXCFSINZJTOGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.28, ALogP 2.72, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: WTRNQRXXIFALFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.5, ALogP 4.43, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(C(=O)NN)cc1
InChIKey: PUNSOBLTEWFAMJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 207.28, ALogP 1.14, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O.O=C(O)c1ccccc1
InChIKey: PNIGMAGNDWFUKO-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.27, ALogP 2.92, HBA 6, HBD 5, PSA 121.68, QED 0.36
Compound (SMILES): COc1ccc(OC)c(N/C=C2/C(=O)NC(=S)N(Cc3ccccc3)C2=O)c1
InChIKey: OYPIOUMSJHRHCA-PTNGSMBKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 2.44, HBA 6, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1
InChIKey: ISGWAECIAOMLHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 3.67, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): Cc1ccccc1NC1=NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1
InChIKey: MPTCEOZNPASCDH-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.46, ALogP 4.57, HBA 5, HBD 2, PSA 83.69, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)c1
InChIKey: ARLAKLROAODTHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.5, ALogP 5.72, HBA 4, HBD 1, PSA 52.49, QED 0.42
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1
InChIKey: AAFITTGNWDYGJF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.94, ALogP 3.91, HBA 7, HBD 1, PSA 97.03, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)cc1OC
InChIKey: LNWIGEYGKIJRPD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.52, ALogP 4.49, HBA 6, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: HLPBBOFOAYRJHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.42, ALogP 4.98, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C
InChIKey: HPYJVXLTEPZNCW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.39, ALogP 5.59, HBA 5, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1
InChIKey: BFCOQJNZOOEOQI-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.37, ALogP 3.99, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
InChIKey: GVPVDOISXSALCI-CQSZACIVSA-O
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 316.38, ALogP 2.43, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1
InChIKey: GYFKSPFETMFMKC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIKey: RFFNLBOSZYLRQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.89, ALogP 5.48, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(Cl)cc1
InChIKey: QUZQIRUHTIRDQR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.84, ALogP 3.8, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: BJNVAPBLFOEGNG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.46, ALogP 4.43, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: PMQPWUPXHSFOLR-HRDSQJOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.62, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12
InChIKey: WZJKPXZLQTXALB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: XDMZOYCQHFMJMC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.42, ALogP 0.86, HBA 5, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCc5ccccc54)sc3c2)cc1
InChIKey: BZWMAYIJDHGNEQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KHQCRJUIMBXDCY-BTJKTKAUSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  11743 nM (pChEMBL 4.929999828338623)
Descriptors: MW 297.4, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1
InChIKey: OMMIIOOSGJNOJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.47, ALogP 2.24, HBA 5, HBD 0, PSA 80.06, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: RPKAUPPBUUOVJT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.45, ALogP 3.81, HBA 7, HBD 1, PSA 90.41, QED 0.49
Compound (SMILES): Cc1cc2nc(O)c(O)nc2cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: ZFWDUWWAVNLWKA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.51, ALogP 2.48, HBA 7, HBD 2, PSA 106.86, QED 0.66
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIKey: IWDBEHWZGDSFHR-BTJKTKAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: KLSPZLXLGJCLRB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 359.9, ALogP 5.35, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: AEPYCRVLZRBZMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.46, ALogP 2.98, HBA 8, HBD 1, PSA 94.59, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)o1
InChIKey: VIBLFMAYNLVULP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.37, ALogP 4.13, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): COc1ccccc1N(CC(=O)NCCc1ccccc1)S(C)(=O)=O
InChIKey: CGZSCKCBKQAEKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 1.82, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccccc1OCCCn1c(=O)sc2ccccc21
InChIKey: VDMDAIAKZNLKEY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.39, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1
InChIKey: RMIXCDHXYAXZJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.94, ALogP 6.66, HBA 4, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1
InChIKey: FSJSNZYZECZDRX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.48, ALogP 3.11, HBA 6, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): COCCN(CCOC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(Cl)cc1
InChIKey: SSUBMHZFJWRBSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.97, ALogP 2.51, HBA 9, HBD 2, PSA 143.62, QED 0.46
Compound (SMILES): CCCc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: BIBFLLLNJYZYLQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.62, ALogP 4.84, HBA 8, HBD 1, PSA 97.12, QED 0.32
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NC(C)c2ccccc2)cs1
InChIKey: WIPAGOGFHXBNMN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.48, ALogP 3.59, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): COc1cccc(NC(=N)Nc2nc(O)cc(C(F)(F)F)n2)c1
InChIKey: VWRFVKYVVDZESE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.27, ALogP 2.67, HBA 5, HBD 4, PSA 103.15, QED 0.51
Compound (SMILES): CC(C)CC(=O)NN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ILRXTDYDJJHFKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.44, ALogP 1.11, HBA 4, HBD 4, PSA 113.65, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCCC3)c(C)o2)cc1
InChIKey: HCRQENUCESZUGG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 3.28, HBA 5, HBD 0, PSA 80.48, QED 0.78
Compound (SMILES): Cc1onc(-c2ccc(F)cc2F)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ALKKAQWDHYQHPV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.29, ALogP 5.2, HBA 3, HBD 1, PSA 55.13, QED 0.63
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1
InChIKey: KXBMZNUJHVTQSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.45, ALogP 4.36, HBA 6, HBD 0, PSA 64.8, QED 0.62