lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1
InChIKey: XNTWJMJXMUOEAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.5, ALogP 4.85, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIKey: AEYPQFYJZZSTFX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.39, ALogP 2.16, HBA 8, HBD 3, PSA 128.23, QED 0.38
Compound (SMILES): CN(C)/C=C\C(=C/C(=O)C(F)(F)F)Nc1ccccc1Oc1ccccc1
InChIKey: NKVBNQFLXFFBAU-FSALDASDSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.38, ALogP 4.98, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1F
InChIKey: VIOBTVPHIMFHDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.47, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1
InChIKey: VLPRYZHCIBMFOE-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 318.49, ALogP 4.36, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: IUGKKQLZPXILSJ-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 427.82, ALogP 1.95, HBA 7, HBD 2, PSA 144.71, QED 0.39
Compound (SMILES): CC(C(=O)O)n1c(S)nnc1-c1cc[nH]n1
InChIKey: QDSVUNZOTXYOMU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.26, ALogP 0.6, HBA 6, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1
InChIKey: YHAZXAGTJFKXOG-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 337.32, ALogP 4.77, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccccc2F)C1
InChIKey: AMKUTZRLOAXXMQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.33, ALogP 2.6, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1
InChIKey: JKEPWQMODGFGHK-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 320.39, ALogP 3.05, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cl.O=C(c1cccc(F)c1)N1CCC(O)(c2cccnc2)CC1
InChIKey: UACGJGIZSUHDBJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.33, ALogP 2.34, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: KIGYBJCTGONVIE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.33, ALogP 3.49, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(C(=S)NCCCN2CCOCC2)CC1
InChIKey: UMMLPADMCCXLJI-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 481.47, ALogP 1.9, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CCn1c(S)nnc1Cn1nnc(-c2ccccc2)n1
InChIKey: JMBQRZWXQXCCGV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.35, ALogP 1.29, HBA 8, HBD 1, PSA 74.31, QED 0.73
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: JEXBCUDDEDTSGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.61, ALogP 4, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIKey: PSRKAICCOYDSSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.21, ALogP 3.54, HBA 2, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): CC1(C)CN(c2ccc(CC#N)cc2)C1=O
InChIKey: NVFVZZNHSHUZLC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.27, ALogP 2.13, HBA 2, HBD 0, PSA 44.1, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIKey: DDOKDXMUKRLRHX-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 400.45, ALogP 3.82, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: SOTDSMXHUFBIKH-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 274.75, ALogP 3.07, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: NGNZFFLJJPMBCG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.44, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): C=CCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: RZDBXSCYKSNZAN-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 271.81, ALogP 3.22, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c1
InChIKey: NEVBMTRPFDESKG-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 480.57, ALogP 3.32, HBA 6, HBD 2, PSA 109.86, QED 0.57
Compound (SMILES): Cc1ccc(N=C(S)NC(C)(C)C)c([N+](=O)[O-])c1
InChIKey: WJOYUEVZOJYZFV-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 267.35, ALogP 3.21, HBA 3, HBD 2, PSA 67.53, QED 0.28
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1.Cl
InChIKey: OXCSSQOJAIWKCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 3.71, HBA 5, HBD 2, PSA 92.5, QED 0.58
Compound (SMILES): CCOc1ccc(N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1
InChIKey: IVVNYYJHWPXSMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.4, ALogP 4.53, HBA 4, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: XMIKHLDLGGZSJG-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 322.32, ALogP 3, HBA 4, HBD 2, PSA 88.41, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)Nc3ccc(Br)cc3)nc2n1
InChIKey: GKOVYAPNLFAHKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.3, ALogP 3.84, HBA 6, HBD 2, PSA 88, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HRARYFALNCQJJX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.71, ALogP 3.59, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N)ncnc32)c1
InChIKey: WHRHRJFHSTUJDX-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 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCc3ccccc3C2)n1
InChIKey: LQNRYGGWUIIUPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.4, ALogP 2.17, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: JXHSHXVHRMBPPB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.35, ALogP 2.87, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): COc1ccc(Cc2n[nH]c(=S)n(N)c2=O)cc1
InChIKey: QLZDNQGMVXBSOY-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 264.31, ALogP 0.61, HBA 6, HBD 2, PSA 85.93, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)ccc12
InChIKey: LVQQTDJOVUGDGX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.21, ALogP 3.5, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: JBZVKWDGDMYYQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.87, ALogP 4.07, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIKey: WTPMCLVFWZNZLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.84, ALogP 3.62, HBA 5, HBD 0, PSA 66.69, QED 0.45
Compound (SMILES): CC(=O)c1cnc(Nc2ccccc2)s1
InChIKey: DPRNJSXKUDMEOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.28, ALogP 3.09, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)O
InChIKey: NIIINIMYTDLHPJ-XVNBXDOJSA-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 386.39, ALogP 3.85, HBA 7, HBD 1, PSA 111.79, QED 0.48
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1
InChIKey: FADKMVWORSHBKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.46, ALogP 3.93, HBA 8, HBD 1, PSA 90.22, QED 0.48
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c1
InChIKey: QXPCQTUJUSEBFP-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 391.43, ALogP 3.07, HBA 6, HBD 1, PSA 87.49, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: HORUJIZDKKBDDG-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 477.54, ALogP 4.08, HBA 6, HBD 1, PSA 101.74, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: QQBYRVNMFSFQIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.31, ALogP 3.73, HBA 5, HBD 0, PSA 97.59, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1
InChIKey: HCJMTCUGJWCYQB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.45, ALogP 2.93, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccccc4)cc3N)cc2c1C
InChIKey: AQCBYRHJQXOPST-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 3.6, HBA 8, HBD 1, PSA 117.42, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)c1
InChIKey: KMNPWYQHAWRFBO-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 331.59, ALogP 4.3, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCCc3ccccc32)cc1OC
InChIKey: NSIWEVDKSLKJPI-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 354.45, ALogP 2.82, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1cn(S(=O)(=O)c2cc(Br)ccc2Br)cn1
InChIKey: DUPNPSVIHQRRFN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.06, ALogP 2.95, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): CN1CCC(N(C)C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1
InChIKey: FHFVYDORPQGKJV-SDNWHVSQSA-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 349.38, ALogP 2.75, HBA 4, HBD 0, PSA 56.57, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: SIITVVHJJFNIDB-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 406.44, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: GWKIPOKFTVJSAG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.53, ALogP 4.24, HBA 8, HBD 1, PSA 91.68, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)NCc1ccco1
InChIKey: POQYEFCKAABNKO-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 246.27, ALogP 2.61, HBA 3, HBD 2, PSA 63.5, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(ON=C(C)C)cc([N+](=O)[O-])c1
InChIKey: GADYLWQLXDPADP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.24, ALogP 2.33, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12
InChIKey: LSFOIJPAWRFRPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.44, ALogP 4.1, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1
InChIKey: SLKYOQJHOHEYJJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.89, ALogP 2.77, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): Cc1ccc(C)c(N=Nc2nc3ccccc3n2C)c1
InChIKey: PNCNXYYPUMUHLM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.33, ALogP 4.61, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)c1
InChIKey: PLNSRMOCXYYTCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.58, ALogP 4.36, HBA 5, HBD 2, PSA 63.16, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OCC)c1
InChIKey: KFAGGKYAWMFPEC-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 405.4, ALogP 1.86, HBA 7, HBD 2, PSA 128.23, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: MHFCMMMIBAHJIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.42, ALogP 2.97, HBA 6, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: CENNVHQNBHOOMN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.57, ALogP 1.95, HBA 6, HBD 2, PSA 125.12, QED 0.54
Compound (SMILES): CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIKey: IPKKHRVROFYTEK-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 306.4, ALogP 4.38, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIKey: AWXLHJCVOUWVMF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 470.52, ALogP 2.99, HBA 8, HBD 1, PSA 101.68, QED 0.53
Compound (SMILES): O=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1
InChIKey: YSVFQQVCMPLENU-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 379.42, ALogP 3.07, HBA 5, HBD 2, PSA 99.6, QED 0.77
Compound (SMILES): SC1=NC2(CCCCCC2)N=C1c1ccccc1
InChIKey: KNGBLBDKBOVJCL-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 258.39, ALogP 3.87, HBA 2, HBD 1, PSA 24.72, QED 0.74
Compound (SMILES): COC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIKey: YMIFHWGGNONKNU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.41, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C(C)(C)C)cc2n1
InChIKey: RAJYOUZZFJNGMM-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 277.32, ALogP 1.84, HBA 6, HBD 1, PSA 76.72, QED 0.87
Compound (SMILES): O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccs1
InChIKey: LIUBAVMJGQQBHF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.42, ALogP 3.52, HBA 6, HBD 0, PSA 83.2, QED 0.23
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1Br
InChIKey: PXQPAHJRAAHDFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.26, ALogP 3.94, HBA 6, HBD 2, PSA 88.25, QED 0.62
Compound (SMILES): CC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIKey: BWSNUGJAMYMWKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.44, ALogP 3.01, HBA 6, HBD 0, PSA 78.26, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(Br)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIKey: VUNPBOGZBAOGIF-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.29, ALogP 4.71, HBA 2, HBD 0, PSA 18.26, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: VUSGRTSQVXUPLK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 208.22, ALogP 1.82, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCNC(=O)N(C(=O)NCC)n1c(C)nnc1C
InChIKey: SEECRKZULXMXNV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.29, ALogP 0.29, HBA 5, HBD 2, PSA 92.15, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCO)cc1
InChIKey: PGJQSHMZJGLFHW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.79, ALogP 2.32, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)COc2nc3ccccc3nc2C)c1
InChIKey: CFDIRQBDPRRAES-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 323.35, ALogP 2.96, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccccc2C)N3)CC1
InChIKey: UPCUFXXVXPRLTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 516.67, ALogP 4.63, HBA 6, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CSC1=NC2=C(CCCC2)C2(CCCCC2)N1
InChIKey: JZOYDXWLXDMGKM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.41, ALogP 3.84, HBA 3, HBD 1, PSA 24.39, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)NC(NC(=O)c3cccnc3)(C(F)(F)F)C2=O)cc1
InChIKey: VCVKQQDQZHMFQK-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 394.31, ALogP 1.83, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: VLQPLXXQOVEBHD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.32, ALogP 2.78, HBA 4, HBD 3, PSA 100.65, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC
InChIKey: MKUNXCHIPIGTLQ-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 434.47, ALogP 3.17, HBA 7, HBD 2, PSA 115.95, QED 0.52
Compound (SMILES): CC1NC(=O)NC1CCCCC(=O)O
InChIKey: BMKOIKZGCPRUSI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 200.24, ALogP 0.7, HBA 2, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: ONZNGESFGLSZCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.81, ALogP 4.46, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc(NC(=O)CSc2ccccn2)cc1
InChIKey: LXEBHSJVRDNZBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.52, ALogP 3.94, HBA 6, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): CCC1CCCCN1C(=O)COc1cccc2c1CCN(C)C2=O
InChIKey: PUFBSOQRCLXXPE-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 330.43, ALogP 2.48, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(O)nc21
InChIKey: NVAHNAFJSDAVNN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.18, ALogP 0.89, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1
InChIKey: QBJUOMSCUYZKDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.41, ALogP 2.45, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C
InChIKey: URYARRGOCAZBGS-WOJGMQOQSA-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 416.52, ALogP 3.23, HBA 6, HBD 2, PSA 113.22, QED 0.4
Compound (SMILES): CCN(CC)c1cc(Cl)nc(N)n1
InChIKey: JZPXSIGRVGTURL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.67, ALogP 1.56, HBA 4, HBD 1, PSA 55.04, QED 0.75
Compound (SMILES): c1ccc(Nc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: IECBEQWOBYQZIS-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 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1
InChIKey: CMJICGQXLGIZRH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.37, ALogP 3.59, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIKey: LKYDJQBXSQDZCE-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 458.48, ALogP 3.24, HBA 9, HBD 2, PSA 119.74, QED 0.39
Compound (SMILES): Cc1cc(O)c2n(Cc3ccccc3Cl)nc[n+]2n1.[Cl-]
InChIKey: XZBFNFBQQASKNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.72, ALogP 1.73, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: GJFXYMUMFTXUIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.45, ALogP 2.21, HBA 4, HBD 2, PSA 95.58, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)C(c1cn(-c3ccccc3)nc1-c1ccccc1)C(C#N)=C(N)O2
InChIKey: CNQRKVMMPWMMOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 4.99, HBA 6, HBD 1, PSA 93.93, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCOc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1
InChIKey: QSXLHKHJZLIHKV-QWRGUYRKSA-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 427.35, ALogP -2.31, HBA 8, HBD 5, PSA 202.99, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1
InChIKey: CFDHKCVCIVMMOD-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 315.37, ALogP 1.71, HBA 5, HBD 1, PSA 67.6, QED 0.91