lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1
InChIKey: UCOMOUVICGMPOV-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.35, ALogP 5.1, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccccc2)C(C)C)cc1
InChIKey: JIOVAHOFGHXZEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.46, ALogP 4.82, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): NC(S)=NNC(=O)c1ccccc1
InChIKey: OWKWAVBMKKZMHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 195.25, ALogP 0.58, HBA 2, HBD 3, PSA 67.48, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIKey: AHBPDOYVMXSVTC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.42, ALogP 3, HBA 7, HBD 1, PSA 111.01, QED 0.37
Compound (SMILES): Cc1cccc(C)c1OCCNC(=O)CCC(=O)c1ccccc1
InChIKey: CXGYDRDCCYPBLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.41, ALogP 3.46, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CCOc1ccccc1C(=O)N(C)Cc1cc2ccccc2nc1O
InChIKey: WLAOXJXRUSTEGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.39, ALogP 3.61, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccccc1Cl
InChIKey: PAVURBXBXXDNIX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.8, ALogP 4.52, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): O=C(NCCO)Nc1ccc2nsnc2c1
InChIKey: DYSHTSRUGBHSRK-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 238.27, ALogP 0.81, HBA 5, HBD 3, PSA 87.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1
InChIKey: AHPDUNOUPJAHEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIKey: DHWOINVDKAKWOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.31, ALogP 2.87, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1Cl
InChIKey: MMVQYYVFEONQFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.9, ALogP 4.68, HBA 5, HBD 1, PSA 56.73, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccc2)on1
InChIKey: RXZVXOLXBOIXNY-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 268.27, ALogP 2.86, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2
InChIKey: CZAZAFJTIGQKHD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.96, ALogP 4.6, HBA 5, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCCO3)CCCCC1
InChIKey: PTBVGJSQXBTRLJ-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 347.41, ALogP 3.6, HBA 4, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cc2)C1
InChIKey: ZFKKFYFTGRHWSA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.45, ALogP 2.86, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIKey: WTKDJWOFDYOJFK-SQFISAMPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.52, ALogP 3.84, HBA 6, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2)cc1
InChIKey: LPWXLVNCHJUDST-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  3570 nM (pChEMBL 5.447000026702881)
Descriptors: MW 280.33, ALogP 3.76, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): Cc1c(NC(=O)CSc2ccccn2)c(=O)n(-c2ccccc2)n1C
InChIKey: ZRXGCDBBENIAAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 2.61, HBA 6, HBD 1, PSA 68.92, QED 0.72
Compound (SMILES): Cc1cccc(NC(=S)c2nc3ccccc3s2)c1
InChIKey: RLRWLBSXRIUVGL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1
InChIKey: KZWWARQDKRFBIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.49, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.44
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: MBWUSPSATZDAKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.5, ALogP 2.32, HBA 7, HBD 0, PSA 79.12, QED 0.64
Compound (SMILES): O=C(C[S+]([O-])CC(=O)Nc1ccc(Cl)cc1)NCC1OCCc2ccccc21
InChIKey: QVTDHYIEVLGFTQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.92, ALogP 2.46, HBA 4, HBD 2, PSA 90.49, QED 0.67
Compound (SMILES): NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N
InChIKey: DYJJFPSUVYVPTC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 527.58, ALogP 2.35, HBA 8, HBD 4, PSA 160.87, QED 0.33
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIKey: ZGVAZOAOMKDAEL-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): CCCOc1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1
InChIKey: LCEDJXCIWZFOMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.76, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: IQOTUNFRBZLVEJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.34, ALogP 2.72, HBA 7, HBD 0, PSA 116.2, QED 0.53
Compound (SMILES): C/C(=C\c1ccco1)C1Nc2cccc3cccc(c23)N1
InChIKey: JGBDGHPTJYSDRP-VAWYXSNFSA-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 276.34, ALogP 4.7, HBA 3, HBD 2, PSA 37.2, QED 0.71
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: HBZLTUAXQJAGCL-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 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: YVXLCSZPZTXZJA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1C
InChIKey: RIWZECQDJDSSJE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.27, ALogP 3.42, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CCC2)cc1C
InChIKey: XKKTYBSRMIYDGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.35, ALogP 2.97, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: PJMDRZUZWJWLJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.33, ALogP 2.98, HBA 5, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): c1ccc(SCCN2CCc3ccccc3C2)cc1
InChIKey: VWQFSNFMGSOQIG-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 269.41, ALogP 3.84, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccco2)C(C#N)=C(N)O3)cc1
InChIKey: VUFGGALIONUSTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.43, ALogP 3.82, HBA 6, HBD 2, PSA 100.86, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: COXDVPMRRZGWIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 2.35, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(O)n3ccncc23)s1
InChIKey: GFNCZNQIRCHVKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.28, ALogP 2.47, HBA 5, HBD 1, PSA 50.42, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIKey: KZTQUPZWRFHDDD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.52, ALogP 2.36, HBA 5, HBD 1, PSA 78.41, QED 0.77
Compound (SMILES): CCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1
InChIKey: IIGLGWLONZRYAN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.36, ALogP 0.83, HBA 7, HBD 1, PSA 91.14, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CCLDOUBWTUROOV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.5, ALogP 3.76, HBA 7, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: AUYWZVBGWIZYPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 2.42, HBA 5, HBD 1, PSA 117.7, QED 0.88
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21
InChIKey: HOLZIZNMSFVGGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.51, ALogP -0.16, HBA 8, HBD 0, PSA 118.76, QED 0.38
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)c1
InChIKey: VLILDHPIUKCROJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.53, ALogP 3.41, HBA 6, HBD 1, PSA 98.5, QED 0.69
Compound (SMILES): CC(C)CN1CCN(Cc2c(F)cccc2Cl)CC1CCO
InChIKey: ZDHOQMNDHRSERR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 328.86, ALogP 3, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1
InChIKey: HLSPTDWBJQDVGR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.87, ALogP 4.42, HBA 6, HBD 1, PSA 105.23, QED 0.54
Compound (SMILES): N#CC1=C(SCC(=O)NC2CC2)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZVKHYVQLEOFZNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.44, ALogP 1.95, HBA 5, HBD 2, PSA 105.78, QED 0.81
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: OTZKIKZRLPZQRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: IKIUPKGKSCTCCV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.4, ALogP 3.79, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIKey: QZNUPJLPGWEQIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.49, ALogP 2.05, HBA 9, HBD 1, PSA 103.11, QED 0.62
Compound (SMILES): Cn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21
InChIKey: MPRXNEJHFZVNDZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.32, ALogP 1.09, HBA 6, HBD 1, PSA 90.29, QED 0.77
Compound (SMILES): O=C1C=C(O)c2c(O)cccc2C1=O
InChIKey: AQMHLTLDUPBBEF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.15, ALogP 1.06, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): COc1ccccc1N=C(S)N1CCCCCC1
InChIKey: BNKXTVONNDANEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.39, ALogP 3.49, HBA 2, HBD 1, PSA 24.83, QED 0.5
Compound (SMILES): Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1
InChIKey: WOYITQFYTHFWSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.35, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: MDAXMXGTGSDSPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.81, ALogP 4.59, HBA 5, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: UJJSZCSLQQMCEA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.3, ALogP 4.72, HBA 6, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): COCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
InChIKey: MUTGPHWPQJLACG-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.35, ALogP 1.72, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(S)=NCCc3ccccc3)cc2c1
InChIKey: QWKNZOOQCBSJMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.63, ALogP 4.53, HBA 4, HBD 2, PSA 51.96, QED 0.29
Compound (SMILES): COc1ccccc1-c1nnc(Sc2nc([N+](=O)[O-])nn2C)o1
InChIKey: KIXAQAHEYFGFQB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.32, ALogP 1.93, HBA 10, HBD 0, PSA 122, QED 0.51
Compound (SMILES): O=C1SC(c2ccccc2)=N/C1=C/c1ccco1
InChIKey: WQSTVOKQAPQQDT-FMIVXFBMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.3, ALogP 3.34, HBA 4, HBD 0, PSA 42.57, QED 0.77
Compound (SMILES): Fc1cc2nc(-c3ccncc3)[nH]c2cc1F
InChIKey: PVGMWYUOVPOYEZ-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 231.21, ALogP 2.9, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1
InChIKey: TXTLCPGTCAUVNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.81, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: BMCGMJYOCVEJAB-WJDWOHSUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.43, ALogP 4.9, HBA 6, HBD 2, PSA 121.37, QED 0.38
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HFXHCJVRBRGNKN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 3.21, HBA 4, HBD 2, PSA 105.1, QED 0.51
Compound (SMILES): CCc1nc(SCC#N)c(C#N)cc1C
InChIKey: FXYSPRUFMYVQPU-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 217.3, ALogP 2.44, HBA 4, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2nc2n1CCS2
InChIKey: HQLAEQQFSQHTDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.28, ALogP 2.49, HBA 5, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): COC(F)(C(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(F)(F)F
InChIKey: NNDGUPOKRTUEOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.2, ALogP 1.38, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: AMNUJKRUNJBERI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 3.52, HBA 6, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Br)cc1
InChIKey: WEEJFQCXIXKEOG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.26, ALogP 3.34, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: HFXTYQITEZRVMW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.91, ALogP 4.55, HBA 6, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): FC(F)(F)c1nc(S)c2ccccc2n1
InChIKey: HEZGELKZXNHIEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.21, ALogP 2.94, HBA 3, HBD 1, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1N
InChIKey: OAOFCCHQBQISGT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 2.12, HBA 4, HBD 2, PSA 77.49, QED 0.79
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1
InChIKey: MFHVAYWRXLLTNE-ZROIWOOFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)s1
InChIKey: MNOVXUGXWDPUFG-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 458.61, ALogP 4.86, HBA 9, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1
InChIKey: VLJKEWOJKQIVIX-VAWYXSNFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.37, ALogP 2.51, HBA 6, HBD 2, PSA 95.06, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: MNGZLTHKTKNIRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.78, ALogP 3.91, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): C=CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JMQPYTVEIGKCDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.6, ALogP 2.66, HBA 6, HBD 1, PSA 97.71, QED 0.62
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cc(NC(=O)COc3cc(C)cc(C)c3)cc(C(=O)O)c2)c1
InChIKey: LIEQJIUJVAKWND-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 476.53, ALogP 4.65, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: QFPPCFIYLCDOOW-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.37, ALogP 3.49, HBA 8, HBD 0, PSA 93.43, QED 0.35
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: LWXDPJHFLUSJNY-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 482.96, ALogP 3.82, HBA 6, HBD 1, PSA 79.31, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1
InChIKey: GRURKXLYBKDZTH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.67, ALogP 4.84, HBA 8, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1
InChIKey: ULWOHKGJQNQNLE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.35, ALogP 2.81, HBA 6, HBD 2, PSA 95.06, QED 0.7
Compound (SMILES): CC(/C=C1\N=C(SCc2ccccc2)SC1=O)=C\c1ccccc1
InChIKey: JINSXSXKHCBMNY-MNPLYOLFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.5, ALogP 5.54, HBA 4, HBD 0, PSA 29.43, QED 0.68
Compound (SMILES): Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(N4CCCCCC4)ccc(c23)C1=O
InChIKey: DXJLGVQOSRWIHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 4.36, HBA 4, HBD 1, PSA 69.3, QED 0.66
Compound (SMILES): CN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: CXUOGIAFQFTIHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.5, ALogP 2.26, HBA 7, HBD 1, PSA 85.69, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)nc(O)c1N=O
InChIKey: DFOUWTNXVWFGGD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 216.2, ALogP 1.83, HBA 6, HBD 2, PSA 101.46, QED 0.75
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1nn(C)cc1Cl
InChIKey: LACYRZNGEAIBFC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.79, ALogP 1.25, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): CC1CC1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: JCOWOUXBDIJURD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.3, ALogP -0.95, HBA 8, HBD 1, PSA 113.39, QED 0.57
Compound (SMILES): CCCCn1ccnc1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: BQJUOUCDBZLMFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 2.24, HBA 6, HBD 0, PSA 81.5, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIKey: FBIYKBPCJJUMCB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.28, ALogP 3.51, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Cc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1C
InChIKey: MRMOXRHPRLBWFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.44, ALogP 4.7, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: QCMZCXQKIAISJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.4, ALogP 3.48, HBA 6, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1
InChIKey: HZDIXKWZWASKQT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.45, ALogP 3.57, HBA 8, HBD 2, PSA 98.51, QED 0.51
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: BHMQCSCEUKQQLB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 544.72, ALogP 3.72, HBA 7, HBD 2, PSA 100.21, QED 0.42