lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: IHPMUUCVQKJESX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.5, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1[N+](=O)[O-]
InChIKey: ZWMZYRXNEHCIQR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 3.66, HBA 6, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(N(C)C)cc1
InChIKey: JZKUIWPFJOAPIT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.53, ALogP 4.16, HBA 7, HBD 0, PSA 71.45, QED 0.59
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)o1
InChIKey: BPVLYHQPFSGJQT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.23, ALogP 2.35, HBA 3, HBD 3, PSA 66.3, QED 0.58
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIKey: NHCCCOBEVBPMOQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.5, ALogP 4.15, HBA 4, HBD 1, PSA 57.58, QED 0.69
Compound (SMILES): O=C(CSc1nnc2n1CCCN2)c1ccccc1
InChIKey: DVSYRQQMOCDJGH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.35, ALogP 2.07, HBA 6, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1
InChIKey: JGYWMWQPWWEUGL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.33, ALogP 3.26, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: WMIIAMZSNZUUIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.44, ALogP 2.19, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: CPGZAZCKLLWLCI-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 371.7, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=Cc1cc(N=Nc2cccc(C(=O)O)c2)ccc1O
InChIKey: VEUVVTPWFGTPGG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 3.32, HBA 5, HBD 2, PSA 99.32, QED 0.66
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: UQBWDURADFFQIS-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 434.59, ALogP 3.1, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1
InChIKey: DPXIMWYBLCGWPO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 486.62, ALogP 4.03, HBA 7, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NN
InChIKey: GQSOVDYCSQOIJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.3, ALogP 1.72, HBA 4, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1
InChIKey: OXDUKHCCTUESQV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.6, ALogP 4.83, HBA 7, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1
InChIKey: QJZHQABIAZLOIL-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 355.49, ALogP 2.16, HBA 6, HBD 0, PSA 55.63, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IRWMSDLXUWXWJZ-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 390.78, ALogP 2.33, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): CN(C)c1ccc(NC(S)=NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UVPZPPPRSQKHJX-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 329.51, ALogP 4.42, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: RLXGJYGSQXHZAA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.39, ALogP 2.94, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)Cc1ccccc1
InChIKey: GMVRFXQEJYYRMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.31, ALogP 2.36, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(F)cc2)c1
InChIKey: YMJNMTIBRWFWHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.5, ALogP 5.31, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(Cl)c2cccnc12
InChIKey: LCTBGKGAFQLOSY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.74, ALogP 3.73, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): COc1ccccc1Nc1nc(-c2cccs2)cs1
InChIKey: ZXKZAXGRBLECJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: YNZLMCFNWQOIMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.51, ALogP 4.78, HBA 6, HBD 1, PSA 56.73, QED 0.68
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: QKMXEWQYLCMSPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.45, ALogP 5.04, HBA 6, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CCCCC12CN3CC(C)(CN(C1)C3c1ccc(O)c(OC)c1)C2=O
InChIKey: YJMKURDDKONLDF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.46, ALogP 2.8, HBA 5, HBD 1, PSA 53.01, QED 0.89
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccccc1
InChIKey: QKZKKFXTPSCYQI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.3, ALogP 1.99, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(Cl)cn1
InChIKey: MLWAGZDETKOBEW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIKey: MCVVGRQNVOQWPC-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 375.41, ALogP 1.71, HBA 7, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1O
InChIKey: MLHUPLDNXQGEON-OVCLIPMQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.35, ALogP 2.93, HBA 6, HBD 2, PSA 122.01, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1
InChIKey: GISUBDYIFAJEQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.73, ALogP 3.92, HBA 4, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1
InChIKey: MMMYILSKKOGDDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.53, ALogP 4.13, HBA 6, HBD 0, PSA 89.46, QED 0.55
Compound (SMILES): COCCOC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1ccccc1C(F)(F)F
InChIKey: SEIGCXVPDZAXIL-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 450.48, ALogP 5.02, HBA 5, HBD 1, PSA 51.13, QED 0.38
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1
InChIKey: KHOIAHNAKYMANE-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 390.46, ALogP 3.02, HBA 6, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): CCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21
InChIKey: WJPMDZSJYNZBOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.46, ALogP 3.75, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1
InChIKey: FDQKXUFUPFNOMU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.39, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: DKOVEXNOIZABKV-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 350.45, ALogP 3.6, HBA 6, HBD 0, PSA 56.3, QED 0.72
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)c1ccccc1
InChIKey: QYDWSMYWFNTNGL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1
InChIKey: XPKYIOPXHASCFY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: BSKCUAAMJGNGAS-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.57, ALogP 2.13, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1
InChIKey: GXWUTYBZFDUTSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.54, ALogP 5.06, HBA 7, HBD 1, PSA 88.02, QED 0.35
Compound (SMILES): C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: MSUWACRSCDKGFN-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 362.52, ALogP 3.28, HBA 6, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3Cl)C2)n1
InChIKey: KVIRGTQNDXAXKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.29, ALogP 3.96, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
InChIKey: MTJLQTFHJIHXIX-GDUXWEAWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc(NC(=O)N2CC(C)Sc3ccccc32)cc1
InChIKey: APEMXCYZJCJDBX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.59, ALogP 5.2, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CC(C(=O)OCC)C(=O)OCC
InChIKey: JYXILIDAIJNSFJ-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 350.41, ALogP 2.96, HBA 6, HBD 0, PSA 78.9, QED 0.37
Compound (SMILES): Cc1csc2nc3cc(C(N)=O)ccc3c(=O)n12
InChIKey: LKGTWHGFWLZODO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.29, ALogP 1.32, HBA 5, HBD 1, PSA 77.46, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: VCPJXXNWVBERGD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.56, ALogP 3.97, HBA 8, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: IZGRWDNUJMCFFZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.4, ALogP 1.33, HBA 3, HBD 2, PSA 82.27, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)C5CC=CC(C)C5C4=O)c3)CC2)cc1
InChIKey: DCYGWQNHRGODJF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 459.55, ALogP 3.36, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC
InChIKey: XFTSPUZQZXTBIG-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 431.47, ALogP 3.36, HBA 7, HBD 2, PSA 119.76, QED 0.59
Compound (SMILES): CCCOc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: PUVUPBCVKRXYLP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.82, ALogP 5.31, HBA 5, HBD 0, PSA 61.56, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1-c1cc2ccccc2oc1=O
InChIKey: JENXIXYLBGKPPR-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.28, ALogP 6.33, HBA 3, HBD 1, PSA 59.31, QED 0.39
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: TUNQCGWDEAGEEL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.39, ALogP 2.76, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCO/C=C1\C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIKey: REVBMOBVTTURGH-VBKFSLOCSA-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 293.32, ALogP 3.25, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: AEZGVSCOIZTTBC-RAXLEYEMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5686 nM (pChEMBL 5.25)
Descriptors: MW 349.43, ALogP 2.93, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(C)c(C)c2)S1
InChIKey: WTLJJAYZTMBARP-DTQAZKPQSA-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 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.38, ALogP 2.4, HBA 4, HBD 1, PSA 69.96, QED 0.69
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCC4)cnc32)cc1C
InChIKey: ZUNGRKIXPPKAOZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.44, ALogP 2.26, HBA 6, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3cc(C)ccc3n2C)cc1
InChIKey: ISRWHOJNWCOEMV-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 322.36, ALogP 3.53, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1cc2oc(=O)cc(CSc3nnc(-c4cccs4)o3)c2cc1C(C)C
InChIKey: FZYVMPKJPLHRBY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.51, ALogP 5.63, HBA 7, HBD 0, PSA 69.13, QED 0.32
Compound (SMILES): CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCCC3)c12
InChIKey: IAXVDXYESYNAMS-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 360.46, ALogP 4.04, HBA 4, HBD 0, PSA 72.82, QED 0.77
Compound (SMILES): O=C1NC(c2cccnc2)Nc2sc3c(c21)CCCC3
InChIKey: QGNIRTPKSCJSJT-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 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCCCN1CN=C(S)N(c2ccccc2OCC)C1
InChIKey: XBUHWNFGGVGKEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.44, ALogP 3.21, HBA 4, HBD 1, PSA 28.07, QED 0.82
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIKey: BXOZJPQJQAVKEA-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 461.5, ALogP 2.55, HBA 7, HBD 3, PSA 122.31, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2
InChIKey: SFNUQOFRUOOFRC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.27, ALogP 2.79, HBA 5, HBD 2, PSA 78.05, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIKey: HGLNLQQZOCAPIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.62, ALogP 5.98, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)NC(CN1CCOCC1)[C@H](O)c1ccccc1.Cl
InChIKey: HVJHJOYQTSEKPK-PZFASQSNSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 60119.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 390.57, ALogP 3.68, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc1
InChIKey: VTRIEBWNZUXXEF-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 407.46, ALogP 3.16, HBA 6, HBD 2, PSA 105.46, QED 0.53
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIKey: IVMHJBQLWNUGNN-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2390 nM (pChEMBL 5.622000217437744)
Descriptors: MW 457.58, ALogP 2.43, HBA 7, HBD 0, PSA 89.34, QED 0.43
Compound (SMILES): COc1ccc(C(=O)c2ccc(CC(=O)O)s2)cc1
InChIKey: KKKMGWSQWVYAKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.31, ALogP 2.61, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1OC
InChIKey: OUPZONMODOVICY-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 393.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(OC)nc21
InChIKey: XIHQRKXXWMMQKV-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 312.33, ALogP 1.51, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCCCC1
InChIKey: KZJLTGKRHOFWIO-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 375.39, ALogP 2.32, HBA 8, HBD 1, PSA 118.39, QED 0.29
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)Cc1ccsc1
InChIKey: DMPXEWVLIXRXQG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.38, ALogP 2.16, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: TXXUEJSPPYBINY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.28, ALogP 3.69, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCCCC1
InChIKey: LNDQMPXNYBBCNQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 342.42, ALogP 2.44, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1OC
InChIKey: CARWTYVSHVGXDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.58, ALogP 4.32, HBA 7, HBD 1, PSA 97.83, QED 0.43
Compound (SMILES): NC(S)=Nc1ccccc1Br
InChIKey: QIGMVYSPXPXCPN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.12, ALogP 2.33, HBA 1, HBD 2, PSA 38.38, QED 0.43
Compound (SMILES): C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(SC)c1
InChIKey: FTJDMFQSIVTYJY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.66, ALogP 5.37, HBA 7, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): COc1ccc(Br)cc1-c1noc(-c2ccccc2F)n1
InChIKey: HKUVTEGGAMLWKN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.16, ALogP 4.31, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(C)c3ccccc3)c([N+](=O)[O-])c2)n1
InChIKey: MPKYGAITZDCJTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.42, ALogP 4.72, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: RYVJYMUBDIPTHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1OC)CCC2
InChIKey: SJULWNAGWWLPFW-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.52, ALogP 3.76, HBA 5, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): C=CCC(CC=C)(NC(=O)c1ccccc1)c1ccccc1
InChIKey: LKJCXGDCVGYANR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.39, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCOc1ccc(NC(S)=NNC(=O)c2ccc(Br)cc2)cc1
InChIKey: NHNQKBSZVZWLFT-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 394.29, ALogP 3.89, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: WOQALLDWGMKWRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.71, ALogP 3.71, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(/C=N\NC(N)=S)cc1
InChIKey: WJYQUHHWXXMQPO-WDZFZDKYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.34, ALogP 0.26, HBA 4, HBD 2, PSA 84.55, QED 0.46
Compound (SMILES): O=c1[nH]n(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: RKOOIIAURSVDRU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 1.74, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)Cc1ccc(C)cc1
InChIKey: OTKVNJDFYYBCSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.33, ALogP 2.84, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C
InChIKey: YYBOGXFMCOHOBF-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 347.8, ALogP 3.19, HBA 3, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): CCn1c(-c2cc(Br)cc(OC)c2O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: PQKQQWDOCXOSLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.35, ALogP 3.45, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): CCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccccn1
InChIKey: PWNUNFQNUCOWAC-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 359.5, ALogP 3.1, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: RCRXMPAUBNMART-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 2.41, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): CCN=C(S)Nc1ccc(C)c(Cl)c1
InChIKey: KUKNMQKLVUYWTG-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 228.75, ALogP 3.37, HBA 1, HBD 2, PSA 24.39, QED 0.45