lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GPMSEPIBNGBZQL-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 293.28, ALogP 1.61, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): O=C1CSc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2N1
InChIKey: MBXIZXGJJXYJBC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 3.28, HBA 5, HBD 2, PSA 74.58, QED 0.83
Compound (SMILES): CCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C
InChIKey: CXXDZJLDICBAAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.52, ALogP 3.51, HBA 8, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Clc1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cn1
InChIKey: HTBTVSPEPVRINY-QXCQZPDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.1, ALogP 7.8, HBA 2, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccccc1Br
InChIKey: CGYAEGNOMBJVDQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.19, ALogP 3.72, HBA 1, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCc1ccco1
InChIKey: SDZZHLXLVZFHKQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.7, ALogP 2.87, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2
InChIKey: MOMQBPCWVHCLPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.39, ALogP 2.77, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): O=C1CC(N2CCCc3ccccc32)C(=O)N1c1ccccc1Cl
InChIKey: VGYAOCKGLLWJQF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.81, ALogP 3.42, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C
InChIKey: BGXNYKXTRJGWPP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 3.65, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1
InChIKey: ORCKVVNGCDSJDJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.51, ALogP 1.76, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIKey: NYFTWOGVSSOLQI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.49, ALogP 2.76, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBQVQXUJHUUSJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.4, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(NCCCn1ccnc1)c1csc2ccccc12
InChIKey: SMDBDVYWKFMQMH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 2.92, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: DJVYJPSLWDFYGB-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 403.23, ALogP 4.07, HBA 4, HBD 1, PSA 76.74, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: GBSOXXSKZPYXRW-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.36, ALogP 4.47, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccco2)on1
InChIKey: LFXRKYIBCBODDO-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 258.23, ALogP 2.46, HBA 5, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1
InChIKey: ILGDIZUFDLDPCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.34, ALogP 2.96, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1
InChIKey: BFCPZHWEUPKSSX-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 366.45, ALogP 2.9, HBA 6, HBD 2, PSA 90.01, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KLBQRVWNJNBARY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.77, ALogP 4.05, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): O=C(C(=O)N1CCCC1CO)N1CCCC1CO
InChIKey: ICDYKMVHQOLHGK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.3, ALogP -1.05, HBA 4, HBD 2, PSA 81.08, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1
InChIKey: IMSKORWWBYXWKG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.46, ALogP 2.93, HBA 6, HBD 0, PSA 57.23, QED 0.44
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: VISBCDOLIBBOSG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.78, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2)c(=O)c2sccc21
InChIKey: BHRIVDHRQOYZIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.62, ALogP 2.97, HBA 7, HBD 1, PSA 93.41, QED 0.4
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C(C)(C)O)C1
InChIKey: KOKQRHJMEZWCPT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 2.91, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1
InChIKey: WTAJHNPXWRFBGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 2.78, HBA 7, HBD 1, PSA 85.08, QED 0.74
Compound (SMILES): CN(C)c1cccc(NC(=O)CCc2ccccc2)c1
InChIKey: RWEZWIBRMZEIAH-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 268.36, ALogP 3.32, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCCC(C)C4)sc3nc12
InChIKey: HUEHMZLJWZUFFT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.44, ALogP 3.09, HBA 5, HBD 0, PSA 54.68, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIKey: SPKWURVTNBQCAB-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 451.27, ALogP 2.24, HBA 7, HBD 2, PSA 116.95, QED 0.67
Compound (SMILES): COc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1
InChIKey: ZYQFWYWHNJCNLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.2, ALogP 3.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNC(=O)c1ccccc1
InChIKey: BSOYHBVXLXBSIA-SSZFMOIBSA-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 382.42, ALogP 1.77, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): COc1cc2c(C(=O)NCc3ccc(C)o3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: FFYWTGVQTAIHMC-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 398.46, ALogP 3.51, HBA 6, HBD 1, PSA 82.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2cnnc2)cc1
InChIKey: KSSBPINERPXLSX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.27, ALogP 0.52, HBA 5, HBD 1, PSA 76.88, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: CPHAZNFZYCBFCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.46, ALogP 4.62, HBA 7, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Nc2ccc(C)cc2)cc1
InChIKey: NUIMACVJPXHSLA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.42, ALogP 6.36, HBA 1, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIKey: BXNIWTHCKAVZLL-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 394.43, ALogP 2.08, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1
InChIKey: BRIRDDPTXBNOHN-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 452.58, ALogP 3.71, HBA 6, HBD 0, PSA 69.89, QED 0.61
Compound (SMILES): CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21
InChIKey: RHPIWHJDZJBCIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.46, ALogP 3.81, HBA 5, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIKey: PPVDTNRHLCMVJZ-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 274.41, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccccc1
InChIKey: XJVMERXYZKZANS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.31, ALogP 1.55, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1
InChIKey: RJFXEJXAJQTQDL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: VBZIOCNZYRBGID-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.61, ALogP 1.15, HBA 5, HBD 5, PSA 125.35, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GWFZTJXAMDOJAI-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 377.49, ALogP 2.83, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): COc1cc(NC(S)=NCc2ccco2)cc(OC)c1
InChIKey: DDSRDDBAGUXGBV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.36, ALogP 3.19, HBA 4, HBD 2, PSA 55.99, QED 0.5
Compound (SMILES): CSc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1C
InChIKey: QZQHBBHCYWZBTR-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 325.44, ALogP 4.01, HBA 4, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1
InChIKey: MQKZYWJFTZNVSC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.27, ALogP 3.81, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1cc(C)cc(OC(C)C(=O)NCCCn2ccnc2)c1
InChIKey: PZVLUQDUAWLATB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.39, ALogP 2.47, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIKey: HVGYNZDYDGCUSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.78, ALogP 2.42, HBA 5, HBD 1, PSA 90.06, QED 0.65
Compound (SMILES): Cc1ccccc1-c1cncnc1N1CCNCC1
InChIKey: UPKNBTFIYOSOOU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.34, ALogP 1.86, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)ccc1C
InChIKey: SAMARKHXVMCVCL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.59, ALogP 4.89, HBA 5, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1c1ccncc1)C1C=CC2C12CC2
InChIKey: QAVCKCYIYXBEKS-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 266.3, ALogP 1.78, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: BPFMLOQVCKVCAT-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 260.3, ALogP 4.07, HBA 3, HBD 1, PSA 62.95, QED 0.76
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1CC1CCCO1
InChIKey: SOZOYIAQTHJUCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.34, ALogP 2.55, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): Nc1nc(S)nc(O)c1-c1ccccc1
InChIKey: ZPQQTPVHDQLMHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.27, ALogP 1.72, HBA 5, HBD 3, PSA 72.03, QED 0.5
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1C[n+]1ccccc1.[Cl-]
InChIKey: NSSUPCIEBVOTGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.38, ALogP 1.76, HBA 5, HBD 2, PSA 96.16, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(CN2CCCCCC2)cc1
InChIKey: AGGFZSYDRDIGDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.3, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: DLTPGDGUQWPCNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.28, ALogP 2.44, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(N(c1ccccc1)c1ccccc1)n1ccnc1
InChIKey: FYSIBSOBMCDYHZ-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 263.3, ALogP 3.69, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1
InChIKey: ZWWUYKPJGJYICI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.69, ALogP 1.32, HBA 5, HBD 2, PSA 92.05, QED 0.36
Compound (SMILES): Cc1ccnc(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: YGVSITNXBOVTTQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1OCC
InChIKey: NMUYZZACSBUASA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 2.53, HBA 8, HBD 1, PSA 94.4, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIKey: BAXJLAKRDJWIQB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.54, ALogP 2.29, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)NC1CCCC1
InChIKey: UJRKABQSANBAON-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 441.51, ALogP 2.4, HBA 6, HBD 1, PSA 101.62, QED 0.66
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: IHSFVHMWNQTIBW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.83, ALogP 3.07, HBA 5, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1
InChIKey: AWQTYODDQRPGDW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
InChIKey: CGAOBRAYWQXINI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.46, ALogP 4.36, HBA 6, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C1CNC(=O)N1Cc1ccc(Br)cc1
InChIKey: AIROVDKGOPTATB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.1, ALogP 1.5, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: PTWCPRKIFCTWQM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 477.01, ALogP 4.48, HBA 7, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: BJJFVMUIJISVBL-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 342.38, ALogP 3.51, HBA 5, HBD 2, PSA 100.92, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccco1)C(=O)NCc1ccccc1
InChIKey: GSHOWOVDVQOHCN-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 2.5, HBA 3, HBD 1, PSA 66.03, QED 0.67
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cc1OC
InChIKey: KQBDTINBHZHSOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.5, ALogP 4.76, HBA 6, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: HWYFDSDCPUDQNR-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 319.49, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIKey: PPSKPCACNUHZKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.89, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.54
Compound (SMILES): Cc1nc(SCC(=O)N2CCOCC2)c2c(C)c(C)sc2n1
InChIKey: TVMMLEJOIZIFQR-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 337.47, ALogP 2.57, HBA 6, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(Br)c1
InChIKey: SXUNYZRIGZNOBI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.74, ALogP 5.12, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): COC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: MEOMXTKGEFSZLA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.47, ALogP 3.61, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1cccs1
InChIKey: BCEKOHHQOABXNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.27, ALogP 2.97, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIKey: PRYBIJAJECYWEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.38, ALogP 3.4, HBA 5, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): CCN(C(=O)c1cccnc1SC)C12CC3CC(CC(C3)C1)C2
InChIKey: QMHVAAJWMOVYMK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.5, ALogP 4.23, HBA 3, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: FOOMCTDSZFNSOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.53, ALogP 4.04, HBA 6, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: IVGUBFGEMLXSHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.35, ALogP 3.03, HBA 5, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC(N=C(S)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: NJKJUYGXSLUQBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.56, ALogP 3.81, HBA 3, HBD 3, PSA 70.56, QED 0.31
Compound (SMILES): Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1
InChIKey: PWRMMGYGLMKLTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccccc1
InChIKey: UKMPSVJJCUZAHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.41, ALogP 5.25, HBA 3, HBD 2, PSA 71.34, QED 0.52
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)C(S)=NCc3ccco3)c(O)nc12
InChIKey: ZMBYYZWZITVFLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.56, ALogP 5.39, HBA 5, HBD 2, PSA 61.86, QED 0.25
Compound (SMILES): Nc1cc(O)nc(SCCOc2ccccc2)n1
InChIKey: ILLCPLQLXPRYBC-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 263.32, ALogP 1.94, HBA 6, HBD 2, PSA 81.26, QED 0.49
Compound (SMILES): CC(=O)N1CC2(CC(=O)OC(C)C)CN(C(C)=O)CC(CC(=O)OC(C)C)(C1)C2=O
InChIKey: WLSOWIWTQQOCLG-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 424.49, ALogP 0.94, HBA 7, HBD 0, PSA 110.29, QED 0.58
Compound (SMILES): CNC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CNNRTLYSXSQFBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.26, ALogP 0.09, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1
InChIKey: WOZHJSZWRZRJEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.44, ALogP 2.67, HBA 5, HBD 1, PSA 79.62, QED 0.92