lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIKey: AOHKNDNWPWYCNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 3.28, HBA 6, HBD 0, PSA 70.58, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(O)n2)c(OC)c1
InChIKey: KSPMYCIOEONGJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.36, ALogP 1.64, HBA 8, HBD 3, PSA 113.8, QED 0.54
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1
InChIKey: VYAZUYOIEHFVPP-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 374.44, ALogP 1.63, HBA 4, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(C(F)(F)F)cc1)CC3
InChIKey: YJBFVIPAXQNDIG-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.33, ALogP 4.06, HBA 4, HBD 1, PSA 72.19, QED 0.72
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(C)nccc3nc2O)cc1OCC
InChIKey: ZQLNPLUDIWZAKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.46, ALogP 3.41, HBA 6, HBD 2, PSA 93.57, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1
InChIKey: VXKLSTSEQCHPOG-VAWYXSNFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.05, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): CCCCC1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C
InChIKey: FVVKVTSFTDLWOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 1.2, HBA 6, HBD 0, PSA 92.76, QED 0.56
Compound (SMILES): CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: MRNQMYQVAKMUSY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 285.78, ALogP 3.72, HBA 3, HBD 0, PSA 20.54, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIKey: LOAWZJNCIBRQCZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.71, ALogP 3.45, HBA 4, HBD 1, PSA 95.46, QED 0.69
Compound (SMILES): COc1ccc(OC)c(CNc2ncnc3onc(C)c23)c1
InChIKey: HPHWWCGTFRXFSX-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.32, ALogP 2.56, HBA 7, HBD 1, PSA 82.3, QED 0.77
Compound (SMILES): COc1cccc(CNc2cccc3cccnc23)c1O
InChIKey: PFRRBRRUZKYWLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IMDLYOJYEXNPJZ-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 486.49, ALogP 3.14, HBA 4, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
InChIKey: MNGCQUDHTCPCOS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.57, ALogP 4.11, HBA 7, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccccc1
InChIKey: CCCVVZPBMVRSLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.46, ALogP 4.03, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-HXUWFJFHSA-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 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): Cc1oc2nc(SCC(=O)NCCCO)nc(N)c2c1C
InChIKey: JOFJAPBDFFOSES-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.38, ALogP 1.01, HBA 7, HBD 3, PSA 114.27, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1
InChIKey: XWGWZIWSLPJTKT-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 481.58, ALogP 4.79, HBA 6, HBD 3, PSA 106.91, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCOCCO)CC2)c([N+](=O)[O-])c1
InChIKey: PCKGDQQDSSOEMM-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 340.34, ALogP 0.63, HBA 8, HBD 1, PSA 122.22, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: GVZHAFBXCBNZCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.54, ALogP 3.26, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: HRDNWHRXKKXNBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): O=C(COC(=O)c1ccc2ccccc2n1)c1ccccc1
InChIKey: UDMOCRJTZZAPAN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.31, ALogP 3.27, HBA 4, HBD 0, PSA 56.26, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccccc1Cl)c1ccccc1
InChIKey: GPAQHSDAFUKXGN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.86, ALogP 5.02, HBA 4, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CCCc4ccccc43)c(C)c2c1
InChIKey: NXDIEEQCFQCJGG-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 440.57, ALogP 4.58, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1
InChIKey: SWVJFMHQEFINAB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.46, ALogP 2.61, HBA 5, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Oc1nc(CSc2nnnn2-c2ccccc2)nc2ccccc12
InChIKey: ANNKCEHOMQLBDJ-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 336.38, ALogP 2.6, HBA 8, HBD 1, PSA 89.61, QED 0.57
Compound (SMILES): CC(=O)OCC1OC(c2ccc(C(C)=O)cc2)C=CC1OC(C)=O
InChIKey: BKSSBIOYXWUVQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.35, ALogP 2.38, HBA 6, HBD 0, PSA 78.9, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C
InChIKey: ZWOLUVDFGHDXLY-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 446.55, ALogP 2.47, HBA 5, HBD 1, PSA 74.65, QED 0.63
Compound (SMILES): CCOC(=O)Nc1ccc([As](=O)(O)O)c(O)c1
InChIKey: XCUQXNMWEGBMGA-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 305.12
Compound (SMILES): Cc1ccc2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12
InChIKey: KIDYVNDJWFXRKF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.34, ALogP 3.72, HBA 6, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: HYQJYEMHGNALNR-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 348.47, ALogP 2.09, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CCCCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: XOLXCSSMJAOYOU-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 383.45, ALogP 4.11, HBA 6, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nn2cnnc2)cc1
InChIKey: ZRRRGYNYSHEKKO-VOTSOKGWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.25, ALogP 1.37, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CC1CCN(C2=NN3C(=N)/C(=C\c4ccc(OC(=O)c5ccco5)cc4)C(=O)N=C3S2)CC1
InChIKey: JQSUJZXKACAIQB-PEHQALCWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.52, ALogP 3.81, HBA 8, HBD 1, PSA 111.56, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1
InChIKey: IUSZZJSYJSRQDR-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 518.6, ALogP 4.68, HBA 8, HBD 2, PSA 123.42, QED 0.19
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)cc1
InChIKey: XXJULXGLCZZDHN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.56, ALogP 3.72, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F
InChIKey: BJJWMIGNVMUNEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.8, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XHELVCVSNPBDJB-VQHVLOKHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.27, ALogP 3.65, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: QFEUCLCZWJRKAG-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 388.27, ALogP 4.77, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1
InChIKey: PSHZODRZAOJCIS-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 575.72, ALogP 4.68, HBA 8, HBD 2, PSA 122.52, QED 0.24
Compound (SMILES): O=C(O)/C(=C\c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: KUFJROMPJGMKQX-ZHZULCJRSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.35, ALogP 5.12, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COc1cccc(N2CC(NC(=O)/C=C\c3ccccc3)CC2=O)c1
InChIKey: AKQLTXRFRPEYOS-KHPPLWFESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.39, ALogP 2.63, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): S=C(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: FMLOSRXWOQMQDQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.31, ALogP 1.42, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): N=C(Nc1ccccc1)c1ccccc1
InChIKey: MPYOKHFSBKUKPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.25, ALogP 3.12, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: CMOKSPODUCKDTD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.94, ALogP 3.16, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)O)cc1OC
InChIKey: LBYKODYNFRCBIR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.2, ALogP 1.79, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)cc1OC
InChIKey: HHGSOXXZKSHIDU-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 473.53, ALogP 3.01, HBA 5, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: XRYBSVLGOXABNS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 482.95, ALogP 4.38, HBA 8, HBD 1, PSA 91.41, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BCDBLLVLEZOVIY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.46, ALogP 1.23, HBA 5, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): CC1=C(C#N)C(NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N1
InChIKey: HCOVOTDAKLSWFD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.69, ALogP 2.3, HBA 3, HBD 2, PSA 81.99, QED 0.86
Compound (SMILES): Cn1c(CN2CCN(C(=O)COc3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: BWOBOLKHTXTPAB-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 409.45, ALogP 2.2, HBA 7, HBD 0, PSA 93.74, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCC(C)CC2)cc1
InChIKey: OUPFLVACIKWWJP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 4.31, HBA 6, HBD 0, PSA 76.55, QED 0.66
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: MQZVLJRSTPUSNR-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 420.51, ALogP 3.02, HBA 5, HBD 2, PSA 77.67, QED 0.6
Compound (SMILES): CCC(C)[C@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O.Cl
InChIKey: UHRXOCRBFOTBJA-LPQWCSLBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.43, ALogP 4.95, HBA 5, HBD 2, PSA 88.25, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1
InChIKey: XDNMLCFYGZDHAY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 5.44, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OCC)c3)S2)C1
InChIKey: DQBCWMVPDYCROS-BOPFTXTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 3.04, HBA 7, HBD 1, PSA 88.43, QED 0.6
Compound (SMILES): CCC1CCC(N2CCN(c3ccccc3F)CC2)CC1
InChIKey: JBVPUFQXURRXSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.43, ALogP 3.92, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1F
InChIKey: FZSYFGJWESZZMF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 3.08, HBA 4, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21
InChIKey: BTNGVUMWLSCRLL-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 369.4, ALogP -0.13, HBA 8, HBD 0, PSA 110.69, QED 0.55
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2ccccc2)CC1
InChIKey: HYEHIHFSWYPZQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.62, ALogP 3.32, HBA 7, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1
InChIKey: BKOWFUHGWRIXDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.45, ALogP 2.11, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: PDSHUXTUDGPXBF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.43, ALogP 1.75, HBA 6, HBD 2, PSA 110.41, QED 0.67
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\N
InChIKey: CBFOSSBIAPNPMC-UTCJRWHESA-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 191.19, ALogP -0.33, HBA 4, HBD 1, PSA 87.19, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: BOWDROOLLWUTRN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.13, ALogP 3.5, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): Cc1cccc(-c2nc3sc(C)cc3c(=O)o2)c1
InChIKey: GYLIUPCGLUKDGO-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 257.31, ALogP 3.53, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): N#Cc1ccc(NC(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)cc1.[Br-]
InChIKey: JSGNENUJYYIAOI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.42, ALogP 4.18, HBA 3, HBD 1, PSA 61.7, QED 0.65
Compound (SMILES): C=CCN(CC=C)C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: MNCYYUIBQORYRX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.32, ALogP 1.48, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)CCc1nc(O)c2ccccc2n1)C1CCS(=O)(=O)C1
InChIKey: NAAMHIZGYNREIQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.45, ALogP 0.46, HBA 8, HBD 1, PSA 126.76, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC
InChIKey: UJXODNSUSSBHAY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 410.52, ALogP 2.8, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Brc1csc(CN2CCc3nc(Nc4ccccc4)ncc3C2)c1
InChIKey: LLDSGIUNGJZKBQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.33, ALogP 4.6, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DAXTXODZXDREPV-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 413.5, ALogP 3.93, HBA 5, HBD 1, PSA 85.61, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2c(C)cccc2C)o1
InChIKey: FOMQNMCGCQZNSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 4.66, HBA 5, HBD 1, PSA 55.36, QED 0.6
Compound (SMILES): CCSc1nc(O)cc(=O)n1CC
InChIKey: QYNKHRCAOFWUIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 200.26, ALogP 1.08, HBA 5, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1ccccn1
InChIKey: YBGZQNQZYYQXOC-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 358.03, ALogP 3.92, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)Nc4ccc(F)cc4)cc3nc2s1
InChIKey: DVOUBGKNMKMQGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.92, ALogP 5.4, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: HLSLLBRKHGBLQG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.35, ALogP 1.95, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N3CCN(c4ncccn4)CC3)oc2c1C
InChIKey: MOFQFMZTYKZHHR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  4203.77 nM (pChEMBL 5.375999927520752)
Descriptors: MW 350.42, ALogP 3.11, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1
InChIKey: MKZABOKNCSLGLW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.42, ALogP 3.24, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3nc(O)c4ccc(C(F)(F)F)cc4n3)o2)c1
InChIKey: HHQUFEDNFBTNMJ-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 448.43, ALogP 4.92, HBA 8, HBD 1, PSA 94.16, QED 0.42
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccc(O)c2)C1
InChIKey: JNJWLGLVAUXGJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.41, ALogP 2.98, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1
InChIKey: IHOHRKGCUJSXEI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.53, ALogP 2.92, HBA 7, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): C/C(NCc1ccc2c(c1)OCO2)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZBCSSPDYYVXIRX-QGOAFFKASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 2.06, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1
InChIKey: VQLITVQSUYWZPF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.53, ALogP 3.28, HBA 5, HBD 2, PSA 112.48, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1
InChIKey: UKHUKDGETOQTNH-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 343.45, ALogP 3.45, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): OC(COc1ccccc1)CN1CCCC1
InChIKey: XEDQVFQFJYJTOY-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 221.3, ALogP 1.52, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1
InChIKey: LAKIDDKKBBYVHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.33, ALogP 2.4, HBA 4, HBD 1, PSA 84.58, QED 0.91
Compound (SMILES): CCC(=O)c1ccc(SC(=O)N(C)C)cc1O
InChIKey: NPFXMZPMFYUFQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.32, ALogP 2.76, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)Nc2nc3ccccc3s2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: CUSXGUFGZYTTGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.98, ALogP 4.03, HBA 8, HBD 2, PSA 105.98, QED 0.32
Compound (SMILES): COC(=O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIKey: QHODMFAMCLVWLT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 3.5, HBA 5, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2CCCC2=O)C1
InChIKey: UKRMGCZQVGQYKZ-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 382.38, ALogP 2.75, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIKey: XWBKOBNEHKLKLP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.84, ALogP 2.28, HBA 6, HBD 2, PSA 102.32, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)no1
InChIKey: OJMFPWCWXPDZLH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 2.94, HBA 8, HBD 1, PSA 102.91, QED 0.72