lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F
InChIKey: IBEHLLZABMFSQV-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 392.37, ALogP 1.63, HBA 7, HBD 2, PSA 80.26, QED 0.74
Compound (SMILES): CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIKey: RBAWKTYUDSRXRT-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 359.39, ALogP 3.35, HBA 5, HBD 0, PSA 68.34, QED 0.53
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1
InChIKey: ZMJGQOQHXKGDQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498, ALogP 4.93, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: PROZBWKVZUYZCB-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 346.39, ALogP 2.97, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1CSc1ccccn1
InChIKey: MZVDRUCTNMKWDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.74, ALogP 3.94, HBA 4, HBD 0, PSA 56.03, QED 0.48
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIKey: YRNWDDXLZQMGSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.31, ALogP 2.22, HBA 5, HBD 1, PSA 77.62, QED 0.6
Compound (SMILES): CCC1CCCN1Cn1cnc2c3cc(C)ccc3nc-2c1O
InChIKey: BANGNTXEKQXDHH-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 310.4, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): c1cc(-n2cnnn2)ccc1NC1=NCCC1
InChIKey: RTAUIYXSQYBDHY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.26, ALogP 1.27, HBA 6, HBD 1, PSA 67.99, QED 0.84
Compound (SMILES): CSc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIKey: BCYYLNHPFTUKOR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.62, ALogP 3.85, HBA 7, HBD 0, PSA 38.74, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIKey: GZUIJAALFPMATB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.33, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O
InChIKey: LDOAJMMPAQIEEG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.57, ALogP 3.31, HBA 6, HBD 0, PSA 115.38, QED 0.33
Compound (SMILES): CCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChIKey: JXOQNUGSJYBIQA-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 317.34, ALogP 2.26, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: AKMSJYBOUWVCFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1
InChIKey: YIXKWRRUVCLCCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.56, ALogP 4.26, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): CC(=O)C(=NNc1ccc(C(=O)O)cc1)C(C)=O
InChIKey: QEOWQGBNFSVKIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.24, ALogP 1.33, HBA 5, HBD 2, PSA 95.83, QED 0.47
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIKey: YEPNMFMZBBSCBN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.51, ALogP 3.63, HBA 8, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)CCCC2
InChIKey: MJGCKDWRKCYUBW-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 421.55, ALogP 5.04, HBA 5, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(F)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: YRBNCXOMAOHMQS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 474.54, ALogP 2.52, HBA 10, HBD 2, PSA 110.24, QED 0.56
Compound (SMILES): Cl.N=c1ccn(Cc2ccc(Cl)cc2Cl)cc1
InChIKey: SMEMCVRKGDTJFJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.13, ALogP 3.32, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1cccnc1
InChIKey: BDTNYQFHZMRCNZ-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 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1
InChIKey: CNAHVZMKFXIPHN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 5.32, HBA 5, HBD 1, PSA 69.68, QED 0.47
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1OC
InChIKey: JKWVMOKIHHGBTO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.42, ALogP 4.29, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: WJAISUMHXMAWCK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 488.54, ALogP 4.4, HBA 7, HBD 2, PSA 101.05, QED 0.48
Compound (SMILES): COc1ccc(Oc2nccc(-c3ccccc3)c2C#N)cc1
InChIKey: WFCBYUPGMLGUDD-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 302.33, ALogP 4.42, HBA 4, HBD 0, PSA 55.14, QED 0.72
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: JGBHRRRZLWVYFF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67481 nM (pChEMBL 4.171000003814697)
Descriptors: MW 262.31, ALogP 2.9, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SFKWPVWNZOXQNJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.85, ALogP 2.72, HBA 7, HBD 1, PSA 95.22, QED 0.51
Compound (SMILES): Cc1cccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12
InChIKey: MEYXORNUOZZYNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.94, ALogP 5.33, HBA 5, HBD 0, PSA 75.77, QED 0.39
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(Cl)cc1
InChIKey: LRRAEZRWCGHHSG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.89, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1
InChIKey: FTRJBHUPZTZWRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.43, ALogP 4.92, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIKey: LABLRHKLRHDCHI-QFIPXVFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.94, ALogP 4.07, HBA 6, HBD 3, PSA 118.75, QED 0.3
Compound (SMILES): COC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(O)n1
InChIKey: HSKWKLMICDTWKS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.41, ALogP 1.3, HBA 10, HBD 3, PSA 145.89, QED 0.36
Compound (SMILES): COc1ccc(NC(S)=NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: NESZUUSZWXHIBH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.5, ALogP 4.37, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIKey: GVEWMOPYFJDXKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.87, ALogP 4.39, HBA 8, HBD 0, PSA 83.68, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1Cl
InChIKey: SGPBUPWEKCUJEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.76, ALogP 2.78, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): COc1cccc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: ZLDWRKUFFQJFIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)CSc3ccccc3)s2)cc1OC
InChIKey: FUMINGBKTDGGRW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.49, ALogP 3.95, HBA 7, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1
InChIKey: JLSMRJWFYKWKND-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.49, ALogP 3.16, HBA 6, HBD 0, PSA 55.2, QED 0.52
Compound (SMILES): CCCCN(C)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: FXHPBEGEWDICIB-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  50900 nM (pChEMBL 4.293000221252441)
Descriptors: MW 355.44, ALogP 3.45, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): Cc1ccccc1NC(NC(=O)OCCn1c([N+](=O)[O-])cnc1C)C(Cl)(Cl)Cl
InChIKey: VXQNNTLJMJDESO-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 450.71, ALogP 3.94, HBA 7, HBD 2, PSA 111.32, QED 0.29
Compound (SMILES): CCc1cccc2c(-c3csc(NCCOC)n3)c[nH]c12
InChIKey: DBCHIJGLXLMNRL-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 301.42, ALogP 3.91, HBA 4, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): COC(=O)CSc1nc2cc(Br)c(C)[nH]c-2n1
InChIKey: PIBQLGLMVFEARY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.18, ALogP 2.25, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1
InChIKey: PUWNHFGDUCAPND-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.26, ALogP 3.2, HBA 4, HBD 2, PSA 95.68, QED 0.64
Compound (SMILES): CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: YAXDAAMWLQEQSH-JWGURIENSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7932 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.55, ALogP 4.25, HBA 7, HBD 1, PSA 97.76, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: GTOTYNGNWAPMAA-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 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1
InChIKey: WVKJHQPQXZQYNS-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 333.76, ALogP 3.38, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3
InChIKey: BGKMZTVAAGGCBU-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 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1
InChIKey: IDFNVQVQVLHAEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.6, ALogP 2.83, HBA 7, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21.[I-]
InChIKey: ITHSNRDRXYLHOW-UHFFFAOYSA-M
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 6978 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.55, ALogP 5.49, HBA 3, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: CUADRWDCEMJIGI-BHBYDHKZSA-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 566.62, ALogP 5.47, HBA 5, HBD 1, PSA 62.24, QED 0.39
Compound (SMILES): COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC
InChIKey: RKMNDAWJVXOWIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.52, ALogP 4.61, HBA 6, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: KWJZSNHRUQYPRV-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 392.46, ALogP 3.26, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PZVXSMHIBPXCIN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.32, ALogP 2.15, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): C=C1N2CCC(CC2)C1(O)c1ccc(C)cc1.Cl
InChIKey: JOQWMUPYRUSRSK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.32, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCNC(=O)Cn1c(=O)n(C)c2ccccc21
InChIKey: PPRMVARUQBINJK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP 0.87, HBA 4, HBD 1, PSA 56.03, QED 0.87
Compound (SMILES): Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3Cl)nc12
InChIKey: SGIZZLZJYPTXBV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.82, ALogP 4.07, HBA 5, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): O=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1
InChIKey: IFJBGINNLKYBBQ-BQYQJAHWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.29, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccs2)cc1
InChIKey: RSEPMXMXDKDVON-CMDGGOBGSA-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 345.42, ALogP 2.67, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCOP(=O)(OCC)C(c1ccccc1)N(C)C=O
InChIKey: FSBQNIBCICUJLK-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 285.28, ALogP 3.04, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12
InChIKey: JCKJQQBIFRYXFD-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 363.41, ALogP 3.85, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)cc1
InChIKey: SWTNIWJSQVINFJ-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.83, ALogP 2.71, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)OC2CCOC2=O)cc1
InChIKey: ULSCOLMSOIXPEA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.36, ALogP 1.45, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(-c2cccc3ccccc23)cs1
InChIKey: BVPBRAIJMFYRGI-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 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2c(=O)cnc3ccccc32)c1
InChIKey: QXLYXJRDVRPUJH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 428.51, ALogP 2.37, HBA 6, HBD 1, PSA 101.37, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: VAWUOZIMUBLOFU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.5, ALogP 5.24, HBA 7, HBD 1, PSA 93.63, QED 0.38
Compound (SMILES): C=CCOC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: PBUZVOVSQPSWCP-MBOZVWFJSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.47, ALogP 3.58, HBA 5, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC(C)N1C(=O)/C(=C\Nc2cccc([N+](=O)[O-])c2)C(=O)N(CCc2ccccc2)C1=O
InChIKey: HCRFQMMODDJMAK-RGEXLXHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.44, ALogP 3.33, HBA 6, HBD 1, PSA 112.86, QED 0.32
Compound (SMILES): C=CCNC(=O)CSc1ncc2c(n1)-c1c(csc1SC)CC2
InChIKey: PPFCNGKDDBHCFS-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 363.53, ALogP 3.42, HBA 6, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)Cn1ccc(=N)c2ccccc21.Cl
InChIKey: XCQOKWZTAFAYMK-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 257.34, ALogP 2.04, HBA 3, HBD 2, PSA 57.88, QED 0.85
Compound (SMILES): COc1ccc(C2(O)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: OISNISXKLHATLF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.39, ALogP 2.55, HBA 5, HBD 1, PSA 68.23, QED 0.92
Compound (SMILES): N#CCn1c(CCl)nc2ccccc2c1=O
InChIKey: TVWOMMUOMALGMM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.66, ALogP 1.66, HBA 4, HBD 0, PSA 58.68, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: LIRXEKMLAFKVIQ-SFHVURJKSA-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 = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.61, ALogP 3.8, HBA 7, HBD 4, PSA 151.51, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O
InChIKey: UBYHJMSWRLTVRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.47, ALogP 1.8, HBA 5, HBD 3, PSA 116.84, QED 0.62
Compound (SMILES): O=C1CN(C(=O)CSc2nc(-c3ccccc3)cs2)c2ccccc2N1
InChIKey: WHIZKCZJXOMSMC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.48, ALogP 3.89, HBA 5, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C
InChIKey: NQRLMWCRJXGKOR-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 401.44, ALogP 2.68, HBA 8, HBD 1, PSA 99.52, QED 0.64
Compound (SMILES): O=C(CC1CC2CCC1C2)OCC(=O)c1c[nH]c2ccccc12
InChIKey: UDWSHUCYAMNLOT-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 311.38, ALogP 3.72, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=S(=O)(NC(=S)c1ccccc1)c1ccc(Cl)cc1
InChIKey: PWTANBXVDFDTOX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.82, ALogP 2.99, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=C1C([N+](=O)[O-])=C(O)c2cccc3cccc1c23
InChIKey: AOKXKECEFQAIAD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9225 nM (pChEMBL 5.039999961853027)
Descriptors: MW 241.2, ALogP 2.54, HBA 4, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1Cl
InChIKey: WCLUYDXOSFFFQJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.74, ALogP 3.43, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Cc1c(N=C2N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: MUZZAZQSEDUYAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.48, ALogP 3.89, HBA 5, HBD 1, PSA 80.75, QED 0.51
Compound (SMILES): Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1
InChIKey: VYNRNWPXEQYZPV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.31, ALogP 3.46, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccco1
InChIKey: HKWBEZOTINZVLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.04, HBA 6, HBD 1, PSA 72.43, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DUYBEPHGIQJOEG-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 382.39, ALogP 4.87, HBA 5, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): CC(C)n1c(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21
InChIKey: TYQFAXNQMWTJOY-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 429.5, ALogP 3.04, HBA 7, HBD 0, PSA 101.58, QED 0.46
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: OVSBAFVCQFKIIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.99, ALogP 2.85, HBA 6, HBD 5, PSA 137.17, QED 0.23
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: LLWZXQIDNXFYKF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.32, ALogP 3.53, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N=C(S)NCC2CCCO2)sc(C)c1C
InChIKey: UHIQBLXOSYLEMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.49, ALogP 3.23, HBA 5, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(OC)c2)CC1
InChIKey: LMIVEWTZWMAZPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4, HBA 5, HBD 0, PSA 64.84, QED 0.61
Compound (SMILES): Cn1c(SCc2ccccc2F)nnc1-c1cnccn1
InChIKey: YXIOVELXHUQZAS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.35, ALogP 2.7, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OAEFRSRJRSEAPL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.49, ALogP 2.39, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C)c3)no2)cc1
InChIKey: ZJYZCLPQFGKUEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 3.79, HBA 6, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): COc1cc(Br)cc(C2C3=C(CCCC3=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1O
InChIKey: OJXOPATZBLRIAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.38, ALogP 5.92, HBA 5, HBD 1, PSA 66.84, QED 0.55