lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1C1CCCC1)Nc1cccc(Cl)c1Cl
InChIKey: OXOZIUUKPYUENW-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 414.31, ALogP 4.1, HBA 6, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCN2CCCO2)C1
InChIKey: KKPANKSVQSMIKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.87, ALogP 3.1, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2o1)NCCc1ccccc1
InChIKey: YFNNNGYAMXXAPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.84, ALogP 3.93, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1C(F)(F)F
InChIKey: LOQPWYSCGUNBNC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.37, ALogP 3.62, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: LUVRBAJCKPPRHE-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 390.46, ALogP 1.54, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCCCCCSc1nsc(N)n1
InChIKey: QPERFCPLKDAZNW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2ccc3cc(F)ccc3n2)CC1CCO
InChIKey: MDIKGYXQBWMGSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.53, ALogP 3.84, HBA 5, HBD 1, PSA 48.83, QED 0.6
Compound (SMILES): CCCN(CCO)C1CCN(CCc2ccccc2)CC1
InChIKey: IKUOORCUXDWCER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.45, ALogP 2.4, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1C
InChIKey: MHDDMJBRJRIJFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.11, HBA 7, HBD 1, PSA 94.95, QED 0.57
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIKey: QTRDZROVMFGFMI-AQTBWJFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.47, ALogP 1.99, HBA 6, HBD 3, PSA 120.6, QED 0.34
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: OVPUXIKEGQVZDD-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 498.96, ALogP 3.41, HBA 7, HBD 1, PSA 88.54, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)N(C)CCC#N)c2ccc(F)cc2)cc1
InChIKey: ZAUYSAKTEDUQFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.45, ALogP 4.51, HBA 3, HBD 0, PSA 53.33, QED 0.69
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C)[n+]1C.[I-]
InChIKey: QWDKLEHPVZZEOV-UHFFFAOYSA-M
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 167.19, ALogP 1.04, HBA 2, HBD 0, PSA 47.02, QED 0.36
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1
InChIKey: RHXHADRJPOFXHG-BPXKWBHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.91, ALogP 4.02, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1
InChIKey: CJSYHIMTXINEOI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.5, ALogP 2.3, HBA 6, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1
InChIKey: UQSBRAGKGUPTES-MDWZMJQESA-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 348.36, ALogP 1.22, HBA 6, HBD 2, PSA 117.88, QED 0.37
Compound (SMILES): Cc1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.Cl
InChIKey: AHMIEWAMHRVWMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.5, ALogP 2.59, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): Cc1cccc(N2CCC(NCc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1
InChIKey: IHWUOAWVSVUOQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.61, ALogP 4.34, HBA 5, HBD 1, PSA 52.88, QED 0.63
Compound (SMILES): CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: CBMDWIKSBFCTOG-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 362.47, ALogP 4.24, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC
InChIKey: QUIRACCDAZCGGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.36, ALogP 1.21, HBA 6, HBD 2, PSA 84.71, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SWXVTPFMCSJUME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.91, ALogP 5.35, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMCMUNXZTQTJAJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.21, ALogP 2.21, HBA 5, HBD 0, PSA 82.33, QED 0.47
Compound (SMILES): COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1
InChIKey: WGENABLHZGLBAA-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 286.4, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccc(Nc2nc(N)nc(C(F)(F)F)n2)c(OC)c1
InChIKey: VUVKVCCFUPMVHT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.26, ALogP 2.23, HBA 7, HBD 2, PSA 95.18, QED 0.89
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=N)=C1O
InChIKey: SINRKEHFCUPFQB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 2.88, HBA 5, HBD 2, PSA 83.52, QED 0.62
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCN2CCOCC2)cc1.Cl
InChIKey: YNPUTIGQEVFCCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCc1ccc2c(c1)cc(CN(C(S)=Nc1ccccc1C)C1CC1)c1nnnn12
InChIKey: QDHMWJLFZJRXKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.55, ALogP 4.73, HBA 5, HBD 1, PSA 58.68, QED 0.29
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUPRNXBIFIDXQG-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 400.91, ALogP 3.49, HBA 7, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): Nc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: JYEFXNUTHWKKGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.26, ALogP 2.47, HBA 5, HBD 1, PSA 86.23, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YHAAWCNWMHMMBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.58, ALogP 3.53, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCC(=O)N1C1CCCCC1
InChIKey: QISVYEFPPSJAGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92507 nM (pChEMBL 4.033999919891357)
Descriptors: MW 430.57, ALogP 2.78, HBA 4, HBD 1, PSA 55.89, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: MEBJHGFOZCTBAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.55, ALogP 3.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1
InChIKey: DEWWZDHBLPFWGY-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 478.98, ALogP 2.64, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)C(Cl)Cl)cc1
InChIKey: FJAQTJIVEOPMKJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.26, ALogP 3.59, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: JTYKWEMZBUCGMH-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 350.42, ALogP 3.87, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(c2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)C1
InChIKey: DLCOLIQYXOEMJY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.42, ALogP 2.42, HBA 6, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIKey: YUABJWJOGRBOLS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.38, ALogP 4.53, HBA 5, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1.Cl
InChIKey: UFKAZZDNVNYYJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)[nH]n1
InChIKey: CEDSXKNLVNWYSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.52, ALogP 3.29, HBA 6, HBD 2, PSA 102.81, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1.Cl
InChIKey: VGDONDIPQDVHHO-AAGWESIMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.65, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: ZICQKNIWGUYGEG-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 484.65, ALogP 3.97, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): CCCOc1[nH]cnc2c3cc(OC)ccc3nc1-2
InChIKey: ILNSVFIBSASUGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.86, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): CC(C)(C)c1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: DAIZSDINGBOXEC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.43, ALogP 3.87, HBA 4, HBD 2, PSA 50.17, QED 0.5
Compound (SMILES): O=C(c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: TWIIWGLXTWQGOO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.97, ALogP 4.34, HBA 4, HBD 0, PSA 59.75, QED 0.53
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(Cl)c1
InChIKey: QPPOTWCKNUADRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): S=C(NCc1cccc(Cl)c1)NCc1ccco1
InChIKey: TVRFPAGGJOPMMU-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 280.78, ALogP 3.1, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CCSc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1
InChIKey: XAXYQHIDCAPZTH-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 331.44, ALogP 2.46, HBA 7, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1
InChIKey: UWFXHUAWLKBYJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 3.75, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
InChIKey: USSFJBLITXZJNJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1
InChIKey: JISPYCVOTAXLGG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.33, ALogP 1.56, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2
InChIKey: WJKQIJKAMZWJDI-SXGWCWSVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: KLNHIIYKFBCQQB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)ccc1F
InChIKey: FXLCPIXYGZTZFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.36, ALogP 3.11, HBA 3, HBD 3, PSA 99.26, QED 0.67
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1
InChIKey: VPXLYCDQZHKCFN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 59100.3 nM (pChEMBL 4.230000019073486)
Descriptors: MW 436.56, ALogP 2.29, HBA 6, HBD 2, PSA 99.85, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1
InChIKey: WMRSBWNPYOETMB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.43, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccs2)c1
InChIKey: MEDYPNIEHPZTRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.5, ALogP 4.82, HBA 7, HBD 1, PSA 72.53, QED 0.42
Compound (SMILES): O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCC1CCCO1
InChIKey: AELNLBKKXUXFIK-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 368.48, ALogP 3.7, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc[nH]cc-3n2)c(OC)c1
InChIKey: UKPLCFDXRFALEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.4, ALogP 2.66, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N
InChIKey: DIKNWBKZSAJDIQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.72, ALogP 3.46, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: GLXPMUFQXRHRCJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.33, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)NCCc4ccccc4)n3C)oc12
InChIKey: DQNOJLQWZADNAC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.51, ALogP 3.69, HBA 7, HBD 1, PSA 82.18, QED 0.44
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: OHQAIXCTAYTORP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.58, ALogP 3.45, HBA 7, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: GGTFLDPTFNBCMW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.4, ALogP 3.66, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)s1
InChIKey: PLLGEZOJAVPRJN-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 379.53, ALogP 3.35, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12
InChIKey: UJBRRGUQDYTTLV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.44, ALogP 1.69, HBA 7, HBD 0, PSA 93.06, QED 0.49
Compound (SMILES): CCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CGIHGKTXADUZON-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.47, ALogP 1.14, HBA 8, HBD 1, PSA 98.88, QED 0.48
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccccc1
InChIKey: NSWVAVDAYQOYRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.32, ALogP 2.22, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: YWLVCZANHNKSDY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.31, ALogP 4.89, HBA 5, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1
InChIKey: VFDMVJDIOBKLBW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1cc(Cl)ccc1Cl
InChIKey: XVCRJNXQICMDCG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.16, ALogP 2.58, HBA 4, HBD 1, PSA 71.95, QED 0.95
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CCN1N=C(c2ccccc2)CCC1=O
InChIKey: CZVMUVXQUJNALS-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 377.49, ALogP 3.54, HBA 3, HBD 1, PSA 61.77, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1
InChIKey: AORHZFWHXMSIHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.89, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): NC(=O)CCn1c2ccccc2c2ccccc21
InChIKey: FQTNTFDBOLGLKZ-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 238.29, ALogP 2.67, HBA 2, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): C=C(C)COc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC
InChIKey: DSKUKCIIKHXYSY-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 339.39, ALogP 3.86, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): O=C(c1cccc(F)c1)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: QWXUZAPBRFVNMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.41, ALogP 4.06, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CN1CCN(CCCCOc2cccc3ccccc23)CC1.Cl
InChIKey: HDGRCGVFNRXLHM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.43, ALogP 3.25, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1
InChIKey: DPWHNEPAIMFQQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.42, ALogP 2.52, HBA 6, HBD 1, PSA 86.69, QED 0.72
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1
InChIKey: TYQWIGAIJAUOMY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIKey: CQHQPQWQKKGVNL-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 376.43, ALogP 1.49, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cl.ClCCNc1nc2cc(Cl)ccc2[nH]1
InChIKey: NGTFHHQKWIKBAH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.1, ALogP 2.87, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): C=C1c2cc3c(cc2N=C(S)N1Cc1ccccc1)OCO3
InChIKey: TYWJRVSGRQNHTN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.38, ALogP 3.82, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): Cc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1
InChIKey: SWDMVXBESDFVGI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.81, ALogP 4.7, HBA 5, HBD 1, PSA 71.08, QED 0.7
Compound (SMILES): COC(C[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1)OC
InChIKey: OQWMEUSTXXVVIU-VHDGCEQUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.38, ALogP 1.57, HBA 5, HBD 2, PSA 68.15, QED 0.64
Compound (SMILES): CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCOCC1
InChIKey: JXQDXOUUPUBPEF-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 351.52, ALogP 3.14, HBA 4, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)NCCC1=CCCCC1
InChIKey: DUMIYBZROAZLRP-VOTSOKGWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7646 nM (pChEMBL 5.119999885559082)
Descriptors: MW 223.27, ALogP 1.63, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(c1cccs1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HHBDBYBKEQQHTC-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 384.46, ALogP 5.45, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SOXIRJNQWGKXTK-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 354.43, ALogP 3.32, HBA 5, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1
InChIKey: OFIDPADVAXWWSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.49, ALogP 1.95, HBA 7, HBD 1, PSA 92.49, QED 0.58
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2c(Cl)cccc12
InChIKey: YAWARXOIUMKZAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.78, ALogP 4.67, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1
InChIKey: YXGLXOBRKHSRGS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.56, ALogP 3.5, HBA 9, HBD 1, PSA 100.79, QED 0.42
Compound (SMILES): Cc1cc2c(NCCc3ccccc3)ncnc2s1.Cl
InChIKey: DMSUFDHUTCTWCM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.37, ALogP 3.65, HBA 4, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: GMNLYMNZAZXKBT-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 323.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: LYPCZLWKMQCQEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.52, ALogP 3.49, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CCOc1ccccc1C1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2
InChIKey: DSOAVWLIECOIJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.38, ALogP 2.55, HBA 6, HBD 1, PSA 87.85, QED 0.85
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1
InChIKey: UAGCIHQTIFQPPO-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 465.56, ALogP 3.17, HBA 7, HBD 3, PSA 113.08, QED 0.48