lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(NCC1CCCO1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: RGCKYJOSEHCNTI-GXDHUFHOSA-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 363.8, ALogP 1.97, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C
InChIKey: AKNVDWPMQBNVTK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.31, ALogP 2.91, HBA 4, HBD 1, PSA 68.39, QED 0.88
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1
InChIKey: FJYAQUOTZFKJKE-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 317.3, ALogP 2.41, HBA 6, HBD 1, PSA 102.14, QED 0.69
Compound (SMILES): CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1
InChIKey: QGNWQRXJLQCVFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.07, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)C(C)OC(=O)c2ccco2)cc1OC
InChIKey: HRHHKIVWGZXQCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 2.2, HBA 6, HBD 1, PSA 87, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: NDBFEAQQRPTKNU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.57, ALogP 2.8, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: KYSRSBYTZCANCR-VAWYXSNFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 3.76, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1OC
InChIKey: WGDZQYOLOAWVTA-QPJJXVBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.5, ALogP 3.52, HBA 7, HBD 2, PSA 114.82, QED 0.55
Compound (SMILES): O=C(NCc1ccco1)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1
InChIKey: ZJOFKIUCCJDDNA-UDERVNPKSA-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 441.28, ALogP 4.28, HBA 4, HBD 2, PSA 84.48, QED 0.42
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: FDSMIUCMRGUGBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.18, ALogP 4.01, HBA 5, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NIWSGEVIXDEOIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.26, ALogP 3.72, HBA 3, HBD 3, PSA 81.67, QED 0.74
Compound (SMILES): CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
InChIKey: NIVQIFPVCXLFGE-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 425.49, ALogP 3.47, HBA 10, HBD 2, PSA 116.2, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: WUJYPQLQKVAZIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 0.71, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): Cc1ccccc1NC1(C#N)C(=O)Nc2ccccc21
InChIKey: CWIUDZUHMUXNST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 2.78, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): Br.CCN1C2=NCCCN2c2cc(C)c(C)cc21
InChIKey: HORNICCAUGTZFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.33, ALogP 2.71, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1
InChIKey: GDXYYTWLHYSVMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.51, ALogP 3.47, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: ROHVDCMJCYSQSR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.34, ALogP 2.53, HBA 5, HBD 0, PSA 81.48, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1
InChIKey: HATPFYQCRUIMTF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 441.53, ALogP 4.71, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZQGATDGLYABDTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.46, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: HVCKQVDZLSJTRQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.43, ALogP 3.29, HBA 5, HBD 3, PSA 117.51, QED 0.59
Compound (SMILES): CCOc1ccc2nc(O)c(O)nc2c1
InChIKey: MKPVZXQHWYYJMY-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 206.2, ALogP 1.44, HBA 5, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1
InChIKey: RLNBIGAEKRNXSV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.5, ALogP 3.87, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): COc1cc2c(=O)n(CCCC(=O)NCC3CCCO3)c(=O)n(CC(=O)c3ccc(F)cc3)c2cc1OC
InChIKey: WXNCWLXYKHXMLA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.55, ALogP 2.28, HBA 9, HBD 1, PSA 117.86, QED 0.38
Compound (SMILES): CC(C)CCN1NC2(CCC(C)CC2)N=C1S
InChIKey: OFLFECLXRXZURX-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 255.43, ALogP 3.04, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): Cc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1
InChIKey: VNUBIRQMUGTFCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.77, ALogP 3.47, HBA 4, HBD 0, PSA 55.32, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2nnco2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ROKHKTPMLAEQBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.39, ALogP 3.33, HBA 6, HBD 0, PSA 85.53, QED 0.5
Compound (SMILES): O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: YZCCIGGSGUDKCX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.51, ALogP 1.33, HBA 5, HBD 0, PSA 90.36, QED 0.71
Compound (SMILES): CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O
InChIKey: SYCGSKDDMSLKCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 3.88, HBA 4, HBD 2, PSA 78.45, QED 0.74
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccn1)C1CCCCC1
InChIKey: XYADVQXSMBQVIP-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.6, ALogP 4.63, HBA 4, HBD 0, PSA 70.58, QED 0.68
Compound (SMILES): Nc1nc(SCC(=O)NCC2CCCO2)nc(O)c1NC(=O)c1ccco1
InChIKey: TVZSPDHTNSUHEK-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 393.43, ALogP 1, HBA 9, HBD 4, PSA 152.6, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1
InChIKey: URNHOWGTBDZMBN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.45, ALogP 1.14, HBA 5, HBD 2, PSA 104.39, QED 0.78
Compound (SMILES): Cn1c(CC(=O)NC(C)(C)CO)c(Sc2ccccc2)c2ccccc21
InChIKey: DTLOPFQYOFOEIK-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 368.5, ALogP 3.76, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): Cc1ccc(COc2ccsc2-c2nnc(S)n2C)cc1
InChIKey: RNABEWAYSFRATO-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 317.44, ALogP 3.72, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCC(C)NC(=O)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: TYMHCEGXFWXOQX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.81, ALogP 2.16, HBA 7, HBD 2, PSA 105.82, QED 0.72
Compound (SMILES): Cc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: KVZXLDXPZACHLK-UNOMPAQXSA-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 365.39, ALogP 3.44, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCCCC4)n3)n2)cc1
InChIKey: FVWWBLWLYKCAJQ-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 367.42, ALogP 1.15, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: RMPULVLSYIHHQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.48, ALogP 1.5, HBA 6, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): COCCN=C(S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: YYGCQOHBOXQEHT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.49, ALogP 3.03, HBA 5, HBD 1, PSA 56.18, QED 0.32
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)o1
InChIKey: PICIDSBJNRYOBS-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 430.53, ALogP 2.76, HBA 5, HBD 1, PSA 96.69, QED 0.73
Compound (SMILES): Cc1nc(C)c(-c2ccccc2)c(O)n1
InChIKey: PCZTWXRAMVQJJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.24, ALogP 2.47, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N1CC(C)CC(C)C1
InChIKey: QVTVKEFYVDNCRZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.39, ALogP 3.35, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1O
InChIKey: NBUYXGHZLAQHCO-XYOKQWHBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 3.61, HBA 5, HBD 1, PSA 79.28, QED 0.75
Compound (SMILES): CCCc1c(C(=O)N2CCN(c3ccccc3OC)CC2)cnn1-c1ccccc1
InChIKey: NPJGVYLBESXXLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.51, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(C)=O)CC1
InChIKey: FFOSOHYNNJJBAU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.55, ALogP 0.97, HBA 6, HBD 1, PSA 99.26, QED 0.71
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1.O=C(O)C(=O)O
InChIKey: KJDAMQZYNWJFLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.42, ALogP 2.79, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ALBJHCHDGVYHOF-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.01, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: FYLATTLWSDCPGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.41, ALogP 3.69, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: IYGWUAFDCYXSON-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.25, ALogP 2.59, HBA 4, HBD 0, PSA 69.44, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)NCc3ccco3)nc3cccnc32)cc1
InChIKey: YLWMKFSHPQVQLE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.44, ALogP 3.33, HBA 6, HBD 1, PSA 82.18, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3C4CC5CC(C4)CC3C5)o2)c1
InChIKey: GIQXXIAJIDVTPF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.53, ALogP 3.55, HBA 6, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): Cc1cc(NN)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: BZLBBDGMWGUXOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.77, ALogP 1.52, HBA 6, HBD 3, PSA 110, QED 0.58
Compound (SMILES): CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C.[Na+]
InChIKey: VVRHBYGEXMILAT-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1
InChIKey: CFSBCGUERXGBSU-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 417.51, ALogP 1.56, HBA 7, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): O=C(NCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: LQCARIAHDJHVIV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.33, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIKey: PKEZCNRSBXICJA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 454.48, ALogP 2.92, HBA 8, HBD 1, PSA 109, QED 0.37
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCc2cccnc2)c2ccccc21
InChIKey: JCHPNCMKDSHOAW-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 339.42, ALogP 2.34, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1nccs1
InChIKey: XEPOQFCTWLPJAU-ONEGZZNKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.26, ALogP 1.2, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1ccco1
InChIKey: QRTHWIJOLPBNKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.41, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCCc1ccc(OC(=O)NC(=O)CCSC(=S)N(CC)CC)cc1
InChIKey: AVBZXBHISHNGAT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.55, ALogP 4, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)NCc1ccncc1
InChIKey: FWMATUKMOGIRBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.8, ALogP 3.52, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCN(c2ccccc2F)CC1
InChIKey: SUBJJUHZHYYTTB-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 336.41, ALogP 4.01, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccccc2)c2nc3ccccc3nc21
InChIKey: FYLCZVDXMVBJTA-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 408.51, ALogP 3.86, HBA 6, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: VHTFUJCCGOFUFU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.96, ALogP 2.96, HBA 8, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): Cc1sc(NC(=O)c2ccc(=O)n(C)n2)nc1-c1ccccc1
InChIKey: ABKMZKFCRSKWOX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.46, HBA 6, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1ccc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1OC
InChIKey: FZKAYYNEQVRLQY-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 417.49, ALogP 2.19, HBA 6, HBD 1, PSA 93.75, QED 0.66
Compound (SMILES): CC(=O)OCC1OC(c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: RSVDHRRPXRATQV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.4, ALogP 1.48, HBA 9, HBD 0, PSA 114.43, QED 0.51
Compound (SMILES): COC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIKey: HQBYCKJXEYFPPC-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 350.33, ALogP 3.76, HBA 6, HBD 0, PSA 78.88, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)N(C)Cc3ccccc32)c(C)c1
InChIKey: BEDYCTOWKPUSHY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.4, ALogP 3.01, HBA 3, HBD 1, PSA 61.88, QED 0.93
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: ONIUQRHBPIRGMD-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 376.44, ALogP 2.54, HBA 6, HBD 3, PSA 114.45, QED 0.24
Compound (SMILES): COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: YOKQHLSKHXTHKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.81, ALogP 2.3, HBA 7, HBD 0, PSA 86.97, QED 0.69
Compound (SMILES): COc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2c1
InChIKey: XDAOOKPOTREFIS-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 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): COc1ccc(OCC#CCNC(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: VIGWYWXTBYVWIS-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 247.34, ALogP 2.47, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1
InChIKey: OFWJRKOYACGVQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.29, ALogP 1.7, HBA 6, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NC3CCCc4ccccc43)n2)cc1OC
InChIKey: KAQXYPAPGYPKHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.45, ALogP 2.55, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: GSTUWJWXDCPWJC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.89, ALogP 2.88, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIKey: ZAPZVLIJPBBDTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.43, ALogP 2.25, HBA 7, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: KWBXMNSXNFYLAM-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 341.84, ALogP 4.38, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccccc1Cl)=N2
InChIKey: AQNZSQBYNNZMKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.73, ALogP 2.74, HBA 6, HBD 1, PSA 68.39, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(CC)cc2c1=O
InChIKey: ZGOALOUMZNRHEZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.49, ALogP 3.23, HBA 8, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccccc1CO
InChIKey: XYGJLJSRDORMSZ-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 291.73, ALogP 2.85, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: NSDFJUFWMIDZRV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 2.46, HBA 7, HBD 1, PSA 111.91, QED 0.46
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: FQGWRWNGEYKZMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.47, ALogP 3.06, HBA 5, HBD 2, PSA 101.3, QED 0.64
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1
InChIKey: CEPJKFDAQFVSJZ-HMMYKYKNSA-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 412.47, ALogP 5.05, HBA 4, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HZCJPWVLCMLMKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.45, ALogP 2.52, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): C=CCc1ccc2oc(C(=O)OCC)cc(=O)c2c1O
InChIKey: FQFRNZCQCFTFKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.27, ALogP 2.4, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): Cc1ccc(CCC(=O)NCc2ccccc2)o1
InChIKey: AYZOLGZMOCTXNC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Cl.Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: BYVKKIVAXSTEHI-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 254.12, ALogP 4.37, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): COc1ccc(CNn2c(-c3ccccc3F)nc3ccccc3c2=O)cc1OC
InChIKey: RESMQXFDLJFVOB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.43, ALogP 3.96, HBA 6, HBD 1, PSA 65.38, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCO2
InChIKey: ODJXPHWGRAPWOE-CSKARUKUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.35, ALogP 4.13, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc2ccccc12
InChIKey: FWIZGBBRZIIRBG-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 276.34, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1
InChIKey: RAYOCXLKYYQZGS-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 484.97, ALogP 3.2, HBA 8, HBD 1, PSA 114.1, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1
InChIKey: PESPVVDTHYZOHB-DEDYPNTBSA-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 370.49, ALogP 3.14, HBA 5, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CN1CCCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CC1.Cl
InChIKey: VTPCJDPZXGBSMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.78, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.48