lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)c1ccccc1
InChIKey: MZWAKOAEORXZOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.43, ALogP 3.26, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CCSc1nnc(NC(=O)c2ccccc2C)s1
InChIKey: QXOZXBBZQGHGLA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.39, ALogP 3.21, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2
InChIKey: BJPZUEXALUFMBP-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 280.33, ALogP 1.89, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): FC(F)(F)c1csc(N2CCOCC2)n1
InChIKey: UMEVSSPGBFVQNC-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 238.23, ALogP 2, HBA 4, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCOc1ccc2nc(C)c(CN(C)C)c(O)c2c1
InChIKey: YQORSFPPGHJQDF-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 260.34, ALogP 2.71, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1OC
InChIKey: HYEWLNNRLGPCAR-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 299.29, ALogP 2.93, HBA 6, HBD 0, PSA 78.9, QED 0.55
Compound (SMILES): O=C1CCCc2c1nc(-c1ccccc1)n2O
InChIKey: FEWDXGMBVQULLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1cc(C)c(N=C(S)N(CCc2ccncc2)C(C)C)c(C)c1
InChIKey: CXGMSJHKJASDOB-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 341.52, ALogP 4.88, HBA 2, HBD 1, PSA 28.49, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CNc2nc3ccccc3n2CC)cc1
InChIKey: GXJGABIAWBOGJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.46, ALogP 4.51, HBA 4, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: VUKFAPIFMOODCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 4.86, HBA 5, HBD 1, PSA 71.35, QED 0.69
Compound (SMILES): CCCOc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C
InChIKey: ZFKITOHWRNGKFE-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 308.4, ALogP 2.83, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: PWYGTUAWIVCOEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.18, ALogP 2.24, HBA 7, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): CCC(c1nnc(S)n1-c1ccccc1)N(C)C
InChIKey: BVVNCJCHPFPSFY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.38, ALogP 2.57, HBA 5, HBD 1, PSA 33.95, QED 0.86
Compound (SMILES): O=C(OCCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: XZINOJRRQUMPLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 316.31, ALogP 2.5, HBA 6, HBD 2, PSA 93.06, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIKey: IFGPMCACUUNKDM-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 405.46, ALogP 2.14, HBA 7, HBD 1, PSA 85.15, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cc2cccs2)c(C)c1
InChIKey: AFRSFEXFOGGVHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 3.83, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ncc[nH]2)cc(OC)c1
InChIKey: XEIUOORPSKPLQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.47, ALogP 0.78, HBA 6, HBD 2, PSA 99.79, QED 0.68
Compound (SMILES): COc1ccc2c(c1)N1CCN=C1N2C.Cl
InChIKey: HZPOADJLYUNPQP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 203.25, ALogP 1.32, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: UIPSCZODVCHHMY-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 369.51, ALogP 2.33, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1
InChIKey: GQPKHYLBDZZBAC-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 394.47, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: YMFOKEHORIJDBR-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIKey: OBWMJDCQNZOEOO-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 329.35, ALogP 2.21, HBA 5, HBD 0, PSA 76.82, QED 0.64
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIKey: WJRGBNYLXBJCPS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.49, ALogP 2.98, HBA 9, HBD 0, PSA 111.28, QED 0.4
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCCC1
InChIKey: ZLEFCCOOOKVKQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.2, ALogP 4.53, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1
InChIKey: WAECGTWOOYRXNL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.59, ALogP 5.45, HBA 7, HBD 0, PSA 63.61, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ZMOFGLLUXJOKQX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.52, ALogP 3.19, HBA 7, HBD 2, PSA 101.8, QED 0.35
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: UZMCSTKSVWZMJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.29, ALogP 1.17, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC(NCc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc21
InChIKey: XRCICDCEAPASEN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: RMFYTABJIVXKKF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.92, ALogP 3.98, HBA 5, HBD 0, PSA 67.59, QED 0.65
Compound (SMILES): Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RULIWFUQPIIWRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP -0.05, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIKey: HJSKRGFPHFNWMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.63, ALogP 4.11, HBA 9, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): CNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
InChIKey: XBBGBDXUTAKEMG-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 249.7, ALogP 2.19, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1OC
InChIKey: UNOCLEMEHVKBOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.2, HBA 6, HBD 1, PSA 75.25, QED 0.84
Compound (SMILES): CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: HPILOPASTLEWIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 3.83, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccncc2)cc1
InChIKey: AHAGIGOUHRWDSM-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 424.5, ALogP 3.88, HBA 6, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)NC)C(N)=O
InChIKey: SIKXCFPYQOTUQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.22, ALogP -0.01, HBA 5, HBD 3, PSA 119.75, QED 0.56
Compound (SMILES): NC1=CC(=O)c2cccc3cccc1c23
InChIKey: GWTHLYJSIHTVPG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 195.22, ALogP 2.34, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): N#Cc1cnn(-c2ccc(F)cc2)c1N
InChIKey: SZEJYPAPBGNEMH-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 202.19, ALogP 1.47, HBA 4, HBD 1, PSA 67.63, QED 0.76
Compound (SMILES): C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O
InChIKey: ZSSRLIZQGUAPPM-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 441.51, ALogP 3.08, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)N1CCOCC1
InChIKey: XQJBHQFCNXRFKU-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 398.43, ALogP 2.26, HBA 4, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1
InChIKey: AJIKMVRAVZGINJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1
InChIKey: QMYOOOVFQWDUQO-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 380.49, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CCCC(C)n1nc(O)c2c1NC(=O)CSC2c1ccc(OC)c(OC)c1
InChIKey: GFGQMUIWVXDHMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.49, ALogP 3.74, HBA 7, HBD 2, PSA 85.61, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSCC2=O)cc1
InChIKey: MPAUNGHIHAECDX-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 336.37, ALogP 0.9, HBA 6, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)o1
InChIKey: AUIFSKCYDAJZID-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 499.63, ALogP 3.38, HBA 5, HBD 1, PSA 99.93, QED 0.66
Compound (SMILES): CC1CCN(CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIKey: HSOJTAOVWXJBPA-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 347.44, ALogP 2.52, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1
InChIKey: OCEBEYZKSLTKGZ-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 370.46, ALogP 4.55, HBA 5, HBD 1, PSA 73.8, QED 0.53
Compound (SMILES): COc1ccc2cc(CCN3C(=O)c4ccccc4C3=O)c(O)nc2c1
InChIKey: LWRQZGYFWBEOGR-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 348.36, ALogP 2.79, HBA 5, HBD 1, PSA 79.73, QED 0.73
Compound (SMILES): COCCN(C(=O)CSc1nnc(-c2cccc(OC)c2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XQKKNOBQVBPNNL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.63, ALogP 1.74, HBA 11, HBD 2, PSA 150.36, QED 0.27
Compound (SMILES): O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1
InChIKey: SIJLVETUHYQUHQ-BVSLBCMMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.83
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: ZQUPQFOQEPRTHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.3, ALogP 1.87, HBA 8, HBD 0, PSA 83.68, QED 0.79
Compound (SMILES): C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: CQOYCMLVEICPSJ-JTQLQIEISA-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 357.8, ALogP 2.68, HBA 5, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIKey: XKELOXGKCHGZFZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2301.8 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.35, ALogP 2.87, HBA 8, HBD 1, PSA 83.08, QED 0.46
Compound (SMILES): O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KXCQCBUYPBXGDG-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 326.76, ALogP 2.01, HBA 4, HBD 1, PSA 87.57, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1C
InChIKey: TXOPRTPXOSUEJC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.44, ALogP 1.3, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=C(COc1ccc(N2CC(C(=O)O)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DTFSUOWAYMZZRM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.36, ALogP 3.16, HBA 4, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21
InChIKey: IHZPAIWKSWGWTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.38, ALogP 2, HBA 7, HBD 1, PSA 90.52, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1
InChIKey: AODSNUMNTOTDQD-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 356.43, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F
InChIKey: KOIDWUKABZSRTE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.31, ALogP 2.85, HBA 6, HBD 2, PSA 98, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DDCPHIMIHCHADA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 474.58, ALogP 1.7, HBA 7, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CC1CCCCN1C(S)=NCc1ccccc1
InChIKey: NVFZAIMPKZOPIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.4, ALogP 3.35, HBA 1, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nnc(C)c(=O)n3N)sc2c1
InChIKey: MVXPZEPNBBYWPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.44, ALogP 1.31, HBA 9, HBD 2, PSA 115.79, QED 0.53
Compound (SMILES): CN1CCNC(=O)C1CC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: OHQJLLVCUAONAC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.39, ALogP 1.26, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(O)nc12
InChIKey: RMYLYRWYGPEVCL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.53, ALogP 2.62, HBA 8, HBD 1, PSA 83.2, QED 0.52
Compound (SMILES): CCOc1cc(/C=C2\COc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C
InChIKey: HZWCJCLMEFLOGL-OQLLNIDSSA-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 460.32, ALogP 3.97, HBA 5, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: GGDQRBUORPFEGQ-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 438.48, ALogP 3.87, HBA 8, HBD 1, PSA 95.98, QED 0.5
Compound (SMILES): CCO[C@H]1OC(C(=O)O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO
InChIKey: KKCVKQQVFTZUSK-ZQIUZPCESA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.41, ALogP 2.93, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccccc4)CC3)nc12
InChIKey: PLTJDNHSYMFJHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.41, ALogP 2.14, HBA 6, HBD 0, PSA 57.92, QED 0.68
Compound (SMILES): Nc1nonc1-n1nncc1-c1ccccc1
InChIKey: GUKPQGORZGLHTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.22, ALogP 0.9, HBA 7, HBD 1, PSA 95.65, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c1
InChIKey: FACDMHIBPCZQKQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 565.65, ALogP 4.92, HBA 8, HBD 2, PSA 127.29, QED 0.26
Compound (SMILES): CCCC(C)NC(C)C(=O)NC1CCCC1
InChIKey: HZNSQZSYXOESAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.36, ALogP 2.21, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1
InChIKey: RDEKMFOAUFQFAW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 3.01, HBA 2, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1
InChIKey: FGANHKCDJMEQSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.42, ALogP 3.16, HBA 6, HBD 2, PSA 77.57, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3ccccc3)cc2c1
InChIKey: RVTXRLRQTQOICG-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 388.42, ALogP 4.38, HBA 5, HBD 1, PSA 75.8, QED 0.53
Compound (SMILES): CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)CCCC3C2c2cccs2)n1
InChIKey: LAYGSBQLNPJVMR-WYMLVPIESA-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 457.02, ALogP 6.12, HBA 6, HBD 0, PSA 50.49, QED 0.47
Compound (SMILES): COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1O
InChIKey: OPOUVDRIHWIEOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.53, ALogP 6.21, HBA 6, HBD 1, PSA 55.24, QED 0.38
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: ZFELDPJRRGWNGH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.36, ALogP 3.51, HBA 4, HBD 0, PSA 48.3, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(Oc2cccc3ccccc23)c(Cl)c1
InChIKey: QFYRVGXUDGULLD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.7, ALogP 5.7, HBA 2, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): FC(F)Oc1ccc(NC(S)=Nn2cnnc2)cc1
InChIKey: OCYGDZNVTZAHSC-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 285.28, ALogP 2.04, HBA 5, HBD 2, PSA 64.33, QED 0.51
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: LRGZDVZRQLEOKY-YBFXNURJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.89, ALogP 5.17, HBA 5, HBD 2, PSA 108.65, QED 0.35
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: PVKTUPSPVOCINT-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 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): O=C1Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: RFEQOXYRLRIDPF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.75, ALogP 4.23, HBA 2, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)c1
InChIKey: QXGGDNNSDRTTNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.38, ALogP 3.34, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): CC1(C)Cc2nc3oc4c(NCCCN5CCOCC5)ncnc4c3cc2CO1
InChIKey: YJXMHISYHUIMSO-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 397.48, ALogP 2.76, HBA 8, HBD 1, PSA 85.54, QED 0.66
Compound (SMILES): Cc1ccccc1CNc1ncnc2cc(Cl)ccc12
InChIKey: WHAUTSXRLRVMIY-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 283.76, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1-c1ccccc1
InChIKey: CEDUMYBBSNDONK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.37, ALogP 4.54, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)NC3CCCC3)C(C)C)cc2s1
InChIKey: UVRNXBNBWHVGDN-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 395.55, ALogP 2.97, HBA 5, HBD 2, PSA 88.16, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C1CC1
InChIKey: LUINSKSYHMTYSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.33, ALogP 3.75, HBA 5, HBD 0, PSA 74.37, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: YZTKJLQJWBTGDP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.6, ALogP 3.05, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1
InChIKey: QIIZNHXDDPRFQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 4.75, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
InChIKey: XDBZXZLENSJHRK-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 295.36, ALogP 1.13, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2)n1
InChIKey: DYDKXVPMYWYSJF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.38, ALogP 3.3, HBA 4, HBD 1, PSA 65.78, QED 0.88