lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1
InChIKey: GZTGDODNVRWZIN-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 415.48, ALogP 0.9, HBA 8, HBD 1, PSA 112.8, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIKey: HESGVZKIEKDRPB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.63, ALogP 5.71, HBA 6, HBD 2, PSA 118.37, QED 0.28
Compound (SMILES): CC(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: KKMUINODYKZSRV-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 378.43, ALogP 3.53, HBA 5, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: LDQLWXHEJBCABV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 5.62, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1ccccn1
InChIKey: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NN=C2CCCC2)cc1OC
InChIKey: XMDROOYANQVMHT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 262.31, ALogP 2.36, HBA 4, HBD 1, PSA 59.92, QED 0.85
Compound (SMILES): CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1
InChIKey: XYZVZXUWISZKQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.33, ALogP 5.32, HBA 4, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): CCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12
InChIKey: XNTQJLCMGIRUOR-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 286.4, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC2=NCCCCC2)c1
InChIKey: OZRQIATWUAJNHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.46, ALogP 3.1, HBA 4, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): C[C@@H]1NC(=O)N(CCCn2ccnc2)C1=O
InChIKey: FUFWOFSLTRNGNA-QMMMGPOBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.25, ALogP 0.21, HBA 4, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): COc1cccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1
InChIKey: CYBMUTHJOSTTOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.94, ALogP 3.66, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(Br)cc1
InChIKey: BGGLJVFXLGXRQN-PKNBQFBNSA-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 398.21, ALogP 5.51, HBA 4, HBD 0, PSA 73.35, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: AMYDFUBEXWGKFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC(=O)NCC(=O)OCC)cc1
InChIKey: GRXVFIMHIZXNTO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 1.66, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): C/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: NKIJRCWIAYNSNQ-YTXTXJHMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.33, ALogP 2.61, HBA 6, HBD 1, PSA 107.77, QED 0.27
Compound (SMILES): CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: BMRKXOCVDCOITE-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 1.44, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1
InChIKey: HOZBSFMRVXCRLB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.18, ALogP 4.71, HBA 4, HBD 1, PSA 60.06, QED 0.68
Compound (SMILES): COCCNC(=O)CN1CCCCCC1.Cl
InChIKey: XQGXHKJQVYFIBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.31, ALogP 0.62, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: CSVADAVAPAOWCG-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 405.69, ALogP 5.49, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: UHTCOFDJEYWVHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.88, ALogP 1.79, HBA 5, HBD 2, PSA 123.4, QED 0.76
Compound (SMILES): CC(=O)N(CC1CCCO1)c1nnc(-c2ccccn2)s1
InChIKey: OXQUVSVHJMTQHE-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 304.38, ALogP 2.13, HBA 6, HBD 0, PSA 68.21, QED 0.87
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1
InChIKey: SVFGUSQUKBPSLW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.39, ALogP 3.1, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1ccc(F)cc1
InChIKey: HKSARJVFQXCQOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.4, ALogP 3.79, HBA 5, HBD 2, PSA 89.16, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIKey: MPNUUKXUPPAWIS-KJTGTQQJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.38, ALogP 2.76, HBA 4, HBD 1, PSA 83.68, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)C1
InChIKey: BMSUXEZSTGFSIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474, ALogP 4.32, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1cc(C)ccc1C
InChIKey: VPPCFJCLOVLSEM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.41, ALogP 2.4, HBA 8, HBD 2, PSA 96.95, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(F)cc1
InChIKey: MQEGAGCDBGSWCT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 404.43, ALogP 0.58, HBA 10, HBD 1, PSA 117.8, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1
InChIKey: YQQCLLFBIINVOT-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 417.56, ALogP 5.71, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C1NC(c2cccs2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
InChIKey: VTKDNOOWBIARLM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.35, ALogP 2.85, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: OIVRGXHOXZQDQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.43, ALogP 2.94, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: WOLZFGWIQVCIDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.86, ALogP 4.68, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIKey: VMONEEPCRPWTPX-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 358.89, ALogP 4.34, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl
InChIKey: PJWXNBJDQVKUQS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.02, ALogP 4.45, HBA 2, HBD 1, PSA 49.93, QED 0.66
Compound (SMILES): C=CCN1C(=O)c2ccccc2NC1c1ccc(Br)s1
InChIKey: HJZVRMYBZZZQIF-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 349.25, ALogP 4.26, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: OLPKLGUZRQMJNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1
InChIKey: CLWKSVUQSCFVCR-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 473.56, ALogP 3.95, HBA 6, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): CC(Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)O
InChIKey: RTKZEKHXMGPVEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 3.89, HBA 6, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC
InChIKey: LWQQXAKSBJODHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.88, ALogP 3.39, HBA 4, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2Cl)cc1
InChIKey: CNLXQDJTVQYTPX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: WXEQBGSITGZNTN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.42, ALogP 1.17, HBA 6, HBD 0, PSA 85.38, QED 0.79
Compound (SMILES): CCCOC(c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: KAQLBFOQIMVWFJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6468 nM (pChEMBL 5.190000057220459)
Descriptors: MW 474.48, ALogP 5.31, HBA 5, HBD 1, PSA 81.54, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)o1
InChIKey: DPNIKPYTKQAFEM-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 246.27, ALogP 2.12, HBA 5, HBD 1, PSA 80.91, QED 0.88
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIKey: OIBKHINRWWKAME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.38, ALogP 2.52, HBA 6, HBD 1, PSA 89.25, QED 0.72
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIKey: PTHVWBCBDFDUAV-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 448.46, ALogP 4.09, HBA 7, HBD 1, PSA 107.88, QED 0.34
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: PMFCQVHBTNTYIX-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 325.41, ALogP 1.31, HBA 4, HBD 1, PSA 80.31, QED 0.92
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FEBUCNQYJBPXMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.23, ALogP 2.71, HBA 5, HBD 0, PSA 79.58, QED 0.59
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(NCc3ccccc3OC)nn2c1O
InChIKey: SSUVLZWYEBCSNU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.37, ALogP 1.47, HBA 9, HBD 2, PSA 110.87, QED 0.64
Compound (SMILES): NC(=O)C1CCN(C(=O)Cc2ccsc2)CC1
InChIKey: IIXCUVUCDPNLGK-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 252.34, ALogP 1.01, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: HGWKOWHSFFTYKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.43, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)CCCC3
InChIKey: GVZNNNWVSDWYFO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 262.33, ALogP 2.54, HBA 5, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCNc1nc(Cl)nc(NC2CCCCC2)n1
InChIKey: LSBYYJMCRRFQRA-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 255.75, ALogP 2.7, HBA 5, HBD 2, PSA 62.73, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(C)cc2)C1.Cl
InChIKey: YKVJENRTINMTEL-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 318.42, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: CRBKILLLKGBRAC-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 421.54, ALogP 2.89, HBA 7, HBD 1, PSA 100.46, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: VVGDHTPZPTUNKG-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 376.37, ALogP 1.93, HBA 6, HBD 2, PSA 109.98, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIKey: SLIAAJNNMUZVIV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.44, ALogP 1.94, HBA 5, HBD 3, PSA 117.94, QED 0.6
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: PYBQGLMUZWKEEI-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 401.45, ALogP 1.6, HBA 9, HBD 1, PSA 108.23, QED 0.34
Compound (SMILES): CCS(=O)(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl
InChIKey: NKIFKOWGUMLJRW-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 419.96, ALogP 4.76, HBA 5, HBD 0, PSA 62.63, QED 0.57
Compound (SMILES): CC(C)n1nnnc1SCC(=O)Nc1ccccc1F
InChIKey: YTPJYFAHOZTKRJ-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 295.34, ALogP 2.12, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1
InChIKey: VLEHLEQQFUSKQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.37, ALogP 3.32, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21
InChIKey: FNDLHGXIBCKLTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.51, ALogP 2.67, HBA 5, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): COc1cccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1
InChIKey: YOXUSOWSCCYRSN-NTEUORMPSA-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 341.32, ALogP 1.86, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1
InChIKey: UZXDPDNFVGMTNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 3.86, HBA 2, HBD 1, PSA 47.5, QED 0.6
Compound (SMILES): CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1
InChIKey: GFKGLEINTDIAFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.66, ALogP 2.48, HBA 5, HBD 1, PSA 72.99, QED 0.67
Compound (SMILES): C=CCOc1ccccc1CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
InChIKey: SGTZZJYJAJWPAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.55, ALogP 4.2, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc1N
InChIKey: SVFHHAAZSXPXFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.46, ALogP 0.91, HBA 9, HBD 1, PSA 131.86, QED 0.41
Compound (SMILES): C[n+]1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1.[I-]
InChIKey: WWKCWENNRDOGHU-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 314.41, ALogP 1.49, HBA 2, HBD 2, PSA 62.08, QED 0.64
Compound (SMILES): Cc1c(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: FHSKVQSMCXDLGJ-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 409.92, ALogP 4.59, HBA 4, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C2CC2)C4C(=O)NC2CCCCC2C)c1
InChIKey: QTZCWHXTHJQDTO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 479.58, ALogP 2.64, HBA 5, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): NC(=O)Cn1cnc2nc3n(c2c1=O)CCC3
InChIKey: PTZCUFPEVFJOKR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.23, ALogP -0.98, HBA 6, HBD 1, PSA 95.8, QED 0.72
Compound (SMILES): CC(C)c1ccccc1-n1ccnc1S
InChIKey: IRSKIHWLEWBFFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.32, ALogP 3.28, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(C(=O)NCCO)c3ccccc3n2)nc2ccccc12
InChIKey: CFYCLLUGGRSIQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.46, ALogP 1.89, HBA 6, HBD 4, PSA 124.44, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: DTVNKCMLMUOIMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.52, ALogP 2.58, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: URYQGEHNTLJGCY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.54, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C#N)cc3)cs2)c(=O)c2ccccc12
InChIKey: ALZVIALIDJFORS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.49, ALogP 3.55, HBA 8, HBD 0, PSA 97.87, QED 0.43
Compound (SMILES): CCCCN(Cc1ccco1)C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: YYOSHHWOMLJHCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.5, ALogP 5.5, HBA 5, HBD 1, PSA 66.57, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: WPNORZGYRGIRGB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.87, ALogP 5.4, HBA 7, HBD 1, PSA 98.98, QED 0.39
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1
InChIKey: KGWDIYMLQDNMQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.44, ALogP 2.49, HBA 7, HBD 1, PSA 103.17, QED 0.3
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1.[Br-]
InChIKey: MONZVJQEZDDRBA-UHFFFAOYSA-M
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 372.32, ALogP 5.52, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): CN(Cc1ccc(OC(F)F)cc1)Cc1nc(O)c2cc(Br)cc(Br)c2n1
InChIKey: OGLVYALPLFPIMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.14, ALogP 5.09, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: HFBNRAUWTCHHMA-ZBLYBZFDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.44, ALogP 5.06, HBA 5, HBD 3, PSA 96.47, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C
InChIKey: HIVJTTJQIGSJJH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.52, ALogP 2.52, HBA 5, HBD 2, PSA 120.85, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc2c(s1)CCC2
InChIKey: CZNGCIREEDNKQO-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 246.33, ALogP 3.38, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccncc1
InChIKey: CBTGLXLKNNEDIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccco2)cn3C)CC1
InChIKey: JETCJTRIRKXQTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.53, ALogP 2.48, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIKey: ZCFITDNMIWOPRX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.22, ALogP 2.98, HBA 2, HBD 2, PSA 41.13, QED 0.82