lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: JWDQAKHDXLJFFO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.29, ALogP 2.39, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: WYZDUHGZWVVPDF-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 384.23, ALogP 2.98, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): CN1/C(=C/C=C(/C#N)C(N)=O)C(C)(C)c2ccccc21
InChIKey: JAWZRHSGHFIOEX-VRHZNZDDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.33, ALogP 2.23, HBA 3, HBD 1, PSA 70.12, QED 0.66
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: FTTKSSUNXLUZMY-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 499.42, ALogP 3.87, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl
InChIKey: IWWNFQGNKZTPCP-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 336.82, ALogP 2.76, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CC(C)Oc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl
InChIKey: CEGNLJHYGLJTJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.28, ALogP 5.14, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): c1ccc(CN2CCN(Cc3cn4cccnc4n3)CC2)cc1
InChIKey: GJYYLWSJVFBXFU-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 307.4, ALogP 2.05, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WJWDKJGTXRSUJY-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 404.4, ALogP 1.6, HBA 8, HBD 1, PSA 127.77, QED 0.68
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NICKPKJTMSTIRI-VIZOYTHASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4317.72 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.36, ALogP 3.63, HBA 9, HBD 1, PSA 150.91, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2Cl)=NO1
InChIKey: IWHIITSNGOHTAG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.82, ALogP 2.68, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): CC(C)CCN(C)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.Cl
InChIKey: QDBGMCVGWIYCLN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.49, ALogP 3.84, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(OCc2cn3cccnc3n2)c1
InChIKey: MMMUZUUQQUKILP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 270.25, ALogP 2.22, HBA 6, HBD 0, PSA 82.56, QED 0.54
Compound (SMILES): CCOC(=O)CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: LBRKUHRIKDEJJJ-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 435.28, ALogP 1.66, HBA 8, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIKey: CJWHICZIIUVMSL-KCTVJHQVSA-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 395.51, ALogP 3.87, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1
InChIKey: XRUAJHXJZHVBDT-FBHDLOMBSA-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 506.49, ALogP 4.36, HBA 8, HBD 2, PSA 135.38, QED 0.47
Compound (SMILES): CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIKey: HVBZBVRCARNBIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.55, ALogP 5, HBA 7, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): O=C(Cn1cccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HBGBJTREEXVJTN-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 359.47, ALogP 3.42, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2ccc3c(c2)OCO3)CCCCC1
InChIKey: IHRFXYAOHSLJCD-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 413.45, ALogP 3.7, HBA 4, HBD 3, PSA 88.69, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1
InChIKey: HADUJACARYTABI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.42, ALogP 2.75, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): Brc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1
InChIKey: YEDXXHGOLHEHCV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.36, ALogP 4.9, HBA 4, HBD 1, PSA 33.09, QED 0.62
Compound (SMILES): Cc1ccccc1COC[C@H](CC(C)C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: NYVDVPIALSYPHE-DEOSSOPVSA-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 490.57, ALogP 5.32, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): C/C(NNC(=O)c1ccncc1)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: HDWQFNQJEMAVGE-SDNWHVSQSA-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 365.35, ALogP 0.87, HBA 6, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): NNC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: VSOAUHZDUJKYCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.23, ALogP 2.38, HBA 3, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1
InChIKey: MQPSXEKYQUQOET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 3.08, HBA 5, HBD 0, PSA 71.62, QED 0.63
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: KEVDHZLDECKNSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-]
InChIKey: NSZFRCBGVBRVRS-ZDUSSCGKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.31, ALogP 2.58, HBA 5, HBD 3, PSA 121.15, QED 0.47
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QPVPCRMOVBLWQG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cccnc2)cc1F
InChIKey: GPFORDRQDJHZHI-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 402.47, ALogP 4.68, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1
InChIKey: PVHWUCFORPMDPW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.81, ALogP 3.71, HBA 7, HBD 2, PSA 98.78, QED 0.67
Compound (SMILES): Cc1ccc(CN=C(S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: AYPDCZGGQWZOLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.58, ALogP 5, HBA 3, HBD 3, PSA 70.56, QED 0.3
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1
InChIKey: NIPBRNCIIUHAES-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.39, ALogP 2.7, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: XYMXFWACOPWRFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.53, ALogP 0.76, HBA 8, HBD 1, PSA 108.15, QED 0.59
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: YQCWHBGIGOFXDI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.93, QED 0.16
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccco1
InChIKey: QUOPBTWUZBWSAF-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 275.26, ALogP 1.41, HBA 4, HBD 3, PSA 99.77, QED 0.77
Compound (SMILES): Cc1nc2cc3c(cc2c(C)c1C(=O)OC(C)C)OCO3.Cl
InChIKey: AJABTCZWMFYRPM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.31, ALogP 3.15, HBA 5, HBD 0, PSA 57.65, QED 0.79
Compound (SMILES): COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc2c1.Cl
InChIKey: BBJCMYHWEPOYBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.52, ALogP 4.67, HBA 5, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O.Cl
InChIKey: NXDBPPOLLBVRDE-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 313.42, ALogP 3.52, HBA 4, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN1/C(=C\C(=O)Nc2cccnc2)c2ccccc2CC1(C)C
InChIKey: JRZRHTCVDUBSLD-BOPFTXTBSA-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 307.4, ALogP 3.33, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)Nc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: LZKDWKQIJKVHCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.41, ALogP 2.81, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Br)cn1
InChIKey: QUCLKTJKSXUTRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.28, ALogP 3.55, HBA 6, HBD 1, PSA 80.91, QED 0.63
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C
InChIKey: PQLWJUMPPYCXAO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.4, ALogP 3.97, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): COc1ccc(CCNc2ccc(C)cc2)cc1
InChIKey: ZRRBAZPTYVNIAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 241.33, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(Cc3ccc(F)cc3)CC(=O)N2Cc2ccccc2)cc1
InChIKey: SIPGDYWVZHOFEA-BUVRLJJBSA-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 430.48, ALogP 4.25, HBA 3, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CCC(=O)N(Cc1cc2cccc(C)c2nc1O)c1ccccc1OC
InChIKey: XRQRGWWLBGSRCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): Cc1n[nH]c(SCc2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: OMSYDOJMZBNOQZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.28, ALogP 2.02, HBA 6, HBD 2, PSA 104.94, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O
InChIKey: HTPNMLDHJCFPCD-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 420.43, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): COc1ccc(N2CC(NC(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
InChIKey: FDXAIUCGIXTKGZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.48, ALogP 2.33, HBA 4, HBD 1, PSA 65.12, QED 0.86
Compound (SMILES): Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c3c(sc2n1)CCC3
InChIKey: YAOBQLLZKCUVSW-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 388.52, ALogP 2.79, HBA 6, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: VEVFPAWOTCJJDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.23, ALogP 2.54, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC
InChIKey: CUQLJQKLCACXDX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.58, ALogP 2.8, HBA 6, HBD 1, PSA 89.87, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1
InChIKey: GJWYZTXZVVFPGA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.45, ALogP 2.64, HBA 7, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCO3
InChIKey: OGDDSGHWIILRTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.52, ALogP 2.8, HBA 10, HBD 1, PSA 107.65, QED 0.63
Compound (SMILES): CCCn1cc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c(C)n1
InChIKey: XFFXFDKXYRCSTG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.54, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=C(/C=C/NCc1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: UIZSZKQQMROFII-WYMLVPIESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 4.23, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CN1CCN(NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZQNQFDFSALNULY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.35, ALogP 1.73, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(C(C)C)s1
InChIKey: VKFLBUAPIFTOII-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1
InChIKey: ZWHPUJKLSFCTBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 2.88, HBA 5, HBD 1, PSA 90.06, QED 0.7
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2cccs2)n1
InChIKey: ZBGMQJPUYUBZBH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.83, ALogP 5.19, HBA 6, HBD 0, PSA 61.04, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1
InChIKey: MPFUMFCNHSZOLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 3.01, HBA 6, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): COc1ccc(-n2cc(CNCCc3nc(C)cc(C)n3)c(-c3ccccc3Cl)n2)cc1
InChIKey: LWWQELLQYMRXGU-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 447.97, ALogP 4.94, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)o1
InChIKey: SCFGCSYLZGYOOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.37, ALogP 3.42, HBA 5, HBD 1, PSA 69.29, QED 0.78
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: CBOGANPPDLSDSW-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 348.3, ALogP 3, HBA 3, HBD 2, PSA 36.53, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)c1cc2ccccc2oc1=O
InChIKey: YVWRVLXMVFJFHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.26, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Br.Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: PZGMHHQSNKTIPV-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 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O
InChIKey: VLDZNPALFCQOAE-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 368.46, ALogP 2.01, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCCC2)cc1
InChIKey: ZJWRHNCJQBVNGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.34, ALogP 3.1, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1
InChIKey: LOIPDGFJRKDXSJ-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 533.99, ALogP 4.59, HBA 8, HBD 1, PSA 117.23, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIKey: IUFHJPHZYKPARD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.39, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccco2)cc1
InChIKey: JWZAZRZNUZJJHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.46, ALogP 5.32, HBA 3, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: GBFGMJXQIWXHQD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 2.71, HBA 7, HBD 1, PSA 102.16, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1
InChIKey: YSPZYCZEUSIILM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.25, ALogP 2.84, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): CCCSc1nc(C)c(C(C)=O)cc1C#N
InChIKey: DSGTWNCLXNZODP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.32, ALogP 2.97, HBA 4, HBD 0, PSA 53.75, QED 0.59
Compound (SMILES): COC(=O)CN(C)C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1
InChIKey: UUJQGSGQKAKBGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.47, ALogP 2.19, HBA 6, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): CC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: QWVMMKVTHULFRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.79, ALogP 3.28, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)c2cccnc2SC)cc1
InChIKey: UQNIYLYFXZOXIK-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 302.4, ALogP 2.78, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): S=C(NCc1ccccc1)Nc1cccc2cnccc12
InChIKey: RZUSMBUUTPOWAJ-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 293.39, ALogP 3.72, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1cccc(Br)c1
InChIKey: FWCASKHTOIJCIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.24, ALogP 3.61, HBA 5, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccncc1
InChIKey: UQFWWVPLAJRPRI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.25, ALogP 2.01, HBA 5, HBD 1, PSA 94.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIKey: AHNZBTGLZGBUOU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.51, ALogP 1.79, HBA 5, HBD 2, PSA 118.8, QED 0.69
Compound (SMILES): COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1
InChIKey: QMVKRKQZFLJMBG-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 368.46, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1OCCCCN1CCCC1
InChIKey: CBVGZJDKKREISS-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 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOC(=O)C1CCCN(c2oc(-c3ccc(OC)cc3)nc2C#N)C1
InChIKey: GQCPYISBDUSSKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 3, HBA 7, HBD 0, PSA 88.59, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: MGNAGOMNBHYNFE-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 468.47, ALogP 5.42, HBA 7, HBD 1, PSA 112.43, QED 0.24
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccc2)cc1
InChIKey: FEKCWSNTKCCSSM-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 359.43, ALogP 3.06, HBA 5, HBD 0, PSA 48.93, QED 0.56
Compound (SMILES): Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: QMOAHJJCHBVZHQ-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 385.85, ALogP 3.96, HBA 5, HBD 1, PSA 62.91, QED 0.74
Compound (SMILES): CC(C)OCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: AUNFUILAOBLWAV-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 336.4, ALogP 4.05, HBA 6, HBD 0, PSA 65.97, QED 0.5
Compound (SMILES): Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C
InChIKey: LKAOZIIQNHMHNM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.38, ALogP 2.87, HBA 5, HBD 1, PSA 80.86, QED 0.86
Compound (SMILES): O=C(OCC(F)(F)C(F)F)c1ccccc1C(=O)Oc1ccc(F)cc1F
InChIKey: SQOOOVPRBAGELK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.25, ALogP 4.24, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(CCO)c(=O)n2C)cc1
InChIKey: XRLBGIOERPNSCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.32, ALogP 0.73, HBA 6, HBD 1, PSA 73.46, QED 0.9
Compound (SMILES): CC1CCN(CC(=O)Nc2ccccc2C#N)CC1
InChIKey: MNXFOHIFPAMWSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.34, ALogP 2.23, HBA 3, HBD 1, PSA 56.13, QED 0.9
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIKey: HZTVYKJUVFCBKA-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 438.57, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc(Br)ccc2O)c2sc(O)nc2S1
InChIKey: YDBKLYDGGUSMLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.31, ALogP 3.15, HBA 9, HBD 2, PSA 105.95, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCCC(N)=O)cc1
InChIKey: RMDHWKARQJXITE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.38, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: PCISPSYBKMGNFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.31, ALogP 2.36, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCCCC1
InChIKey: ACRDNASHOTUMTR-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 360.8, ALogP 4.67, HBA 4, HBD 0, PSA 72.68, QED 0.59
Compound (SMILES): COc1cccc(CN(C)C(=O)CCc2nnc(-c3ccsc3)o2)c1
InChIKey: YTDXIJSAOPSYBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 3.4, HBA 6, HBD 0, PSA 68.46, QED 0.65