lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])Cc4ccc(Cl)cc4)o3)CC2)c1C
InChIKey: RLCWKPIUIKQGMO-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 471.02, ALogP 4.96, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: XEBYRMJMDWGRQK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.44, ALogP 3.85, HBA 7, HBD 1, PSA 106.28, QED 0.43
Compound (SMILES): Cc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIKey: GIKRMLRJKZJZKC-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 359.45, ALogP 2.27, HBA 6, HBD 0, PSA 62.74, QED 0.78
Compound (SMILES): CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIKey: IWLJLWJTTFKYKA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.56, ALogP 1.87, HBA 6, HBD 1, PSA 97.71, QED 0.77
Compound (SMILES): Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: RWSBANZPGBSQRS-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 314.29, ALogP 4.35, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)N1CCN(C(=O)c4ccco4)CC1)(C3)C2
InChIKey: GYKXKAJDEIRFEP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.49, ALogP 3.56, HBA 3, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3n2C)c(=O)n(C)c1=O
InChIKey: RGCNAXJEZNEPRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 1.65, HBA 9, HBD 1, PSA 104.91, QED 0.5
Compound (SMILES): CN(C)C=O.Cc1cccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1
InChIKey: RWMGEZBDNILDSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 559.7
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: JSTIMVWJYVEBCW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.28, ALogP 5.5, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1
InChIKey: VVOXULHFUYNPEB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.49, ALogP 5.09, HBA 7, HBD 1, PSA 93.42, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(Cl)c2)cc1.O=C(O)C(=O)O
InChIKey: UBGWPAMBXPKPMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.82, ALogP 3.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2O)[nH]n1
InChIKey: KYGIIVHHPSIMPQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.77, ALogP 3.7, HBA 4, HBD 3, PSA 87.24, QED 0.67
Compound (SMILES): O=C(C1CCN(C2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1)N1CCCC1
InChIKey: XFKNEUSXWSKLRK-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 397.56, ALogP 2.92, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: KMJAOIQANQPJDX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.45, ALogP 4.41, HBA 4, HBD 1, PSA 41.93, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: FZBDPNNTWILNBA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.47, ALogP 1.14, HBA 6, HBD 1, PSA 113.09, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1
InChIKey: SJNHPVYRIWRBDY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.35, ALogP 2.61, HBA 6, HBD 1, PSA 87.21, QED 0.88
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O
InChIKey: WBVZYOJJFOBNGB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.27, ALogP 3.23, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SFBSSYMTFWTYEM-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 386.47, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: CMJGBTXOHJQXLC-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 253.31, ALogP 3.02, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIKey: ZEPABUBEUOGXJQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.44, ALogP 3.23, HBA 6, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2Cl)cc1
InChIKey: KPNBRJPQUFYRSX-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 390.85, ALogP 3.07, HBA 5, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccn2)n1C
InChIKey: YGLISTWLKAWNPT-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 412.48, ALogP 2.57, HBA 8, HBD 2, PSA 111.03, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: TXXZSJKVKLAVKZ-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 437.56, ALogP 4.28, HBA 8, HBD 0, PSA 86.92, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C
InChIKey: WRJPBPQPWICDBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.49, ALogP 3.18, HBA 7, HBD 2, PSA 98.14, QED 0.58
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(CO)(Cc2ccccc2)CC1
InChIKey: ORQIHXYFWMFCDT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.41, ALogP 2.75, HBA 4, HBD 1, PSA 66.57, QED 0.94
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: NWPLPOACXICHEB-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 357.89, ALogP 4.12, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCC2
InChIKey: WAUTZUVLOJRFQS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 2.01, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1
InChIKey: LCWKUMZNZAQBFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.55, ALogP 2.15, HBA 8, HBD 3, PSA 131.54, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN=C2SC)cc1OC
InChIKey: BZHYFYSWZCZWDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.35, ALogP 1.88, HBA 5, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): Cc1cc(C)n(CCC(=O)Nc2cccc(F)c2)n1
InChIKey: WSZUDTWVMZNUAZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 261.3, ALogP 2.67, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br
InChIKey: PDYSEFFJGYJEDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.32, ALogP 3.39, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4ccccc4O)cn3)c([N+](=O)[O-])c2)c(C)c1
InChIKey: IMQCMYNSORHOIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.51, ALogP 4.13, HBA 8, HBD 2, PSA 144.43, QED 0.22
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1
InChIKey: DJQPANGAHQCECF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.38, ALogP 2.78, HBA 7, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: HRXDKXOYKOORJH-CMDGGOBGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.49, ALogP 2.98, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Br.Cc1ccc(S(=O)(=O)NN2Cc3ccccc3C2=N)cc1
InChIKey: VJPYUCLFDRQUHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 2.03, HBA 3, HBD 2, PSA 73.26, QED 0.91
Compound (SMILES): Cc1nccc(-c2cccc(NC(=O)c3ccccc3Cl)c2)n1
InChIKey: DNUZUCXKTAOEPN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4)ccc1c23
InChIKey: WMFSFQHOPQOZTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.36, ALogP 4.07, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: UFEYDPUWQGUTLK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.27, ALogP 1.84, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIKey: CFHCGRFOLZLLMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.3, ALogP 3.2, HBA 6, HBD 1, PSA 83.09, QED 0.31
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3nc2O)OCCO4)CC2CCCO2)cc1
InChIKey: XYQBNPFBQQZANW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.56, ALogP 3.28, HBA 8, HBD 1, PSA 115.26, QED 0.49
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIKey: XHYQNZFVKAWOCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.47, ALogP 4.96, HBA 6, HBD 0, PSA 70.42, QED 0.31
Compound (SMILES): C=CCOc1ccc(CNCC2CCCO2)cc1.Cl
InChIKey: LZZMKPMRQMBUGW-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 247.34, ALogP 2.52, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NC3CC3)cc12
InChIKey: LHDYMQIHWHTGQJ-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 355.51, ALogP 3.16, HBA 4, HBD 2, PSA 43.76, QED 0.5
Compound (SMILES): Cc1nc2c(C#N)cnn2c(O)c1CCO
InChIKey: UTLBXAYQGYEHKJ-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 218.22, ALogP 0.15, HBA 6, HBD 2, PSA 94.44, QED 0.75
Compound (SMILES): Cn1c(NC(=O)CCc2ccccc2)cc(=O)n(C)c1=O
InChIKey: PWNLOMKLYXYKRC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 0.66, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): N=C(CS(=O)(=O)c1ccccn1)NOC(=O)c1ccc(Cl)cc1
InChIKey: AOJLBVCPTWUHNV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.79, ALogP 1.85, HBA 6, HBD 2, PSA 109.21, QED 0.49
Compound (SMILES): Cc1nonc1OCCNCc1c(C(=O)N(C)C)nc2ccc(Cl)cn12
InChIKey: VTEWOMKXDSFYFE-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 378.82, ALogP 1.55, HBA 8, HBD 1, PSA 97.79, QED 0.62
Compound (SMILES): CCc1ccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)C2=S)cc1
InChIKey: UUDXRWDMJNQQAG-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 370.47, ALogP 3.4, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): O=C(OCCN1CCN(CCOCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: UOOBANRGWXKFKE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.6, ALogP 3.3, HBA 6, HBD 1, PSA 62.24, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)cc1
InChIKey: DIMIFROYTOIINJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.46, ALogP 3.52, HBA 7, HBD 2, PSA 89.27, QED 0.4
Compound (SMILES): C1=Nc2ccccc2CN1c1ccccc1.Cl
InChIKey: SSYYHLNEVQGLNV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 208.26, ALogP 3.37, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): C=Cn1ccnc1P(O)(=S)c1nc(C)c(CCOC(C)=O)s1
InChIKey: ILLLJOJMFCCLMY-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 357.4, ALogP 1.19, HBA 7, HBD 1, PSA 77.24, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(Cl)c(Cl)c(O)c3ccccc23)cc1
InChIKey: OWGXKQOZTOWCSV-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 382.27, ALogP 4.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21
InChIKey: GNEZQTPJBDZJGE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.64, ALogP 3.92, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CN(CCOc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: WADUQFSVIHINPF-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 375.49, ALogP 2.77, HBA 5, HBD 0, PSA 62.74, QED 0.74
Compound (SMILES): O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIKey: BMHMMVJMXVBOOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.55, ALogP 2.67, HBA 6, HBD 0, PSA 62.32, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIKey: RYKAUNFVWLPCHA-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 318.45, ALogP 2.82, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): CCC(C(=O)N1CCOCC1)n1nc(C)n2c(cc3cc(C)ccc32)c1=O
InChIKey: MSQYHPBKUXFWDS-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 368.44, ALogP 2.08, HBA 6, HBD 0, PSA 68.84, QED 0.71
Compound (SMILES): O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1
InChIKey: LAWDRBCFYIJKIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.33, ALogP 2.13, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CNc1oc(/C=C/c2cccc(OC)c2)nc1C#N
InChIKey: XRUPFTSKEHCLOK-VOTSOKGWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.77, HBA 5, HBD 1, PSA 71.08, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccnc1
InChIKey: QGMLHNNQSAGLRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.43, ALogP 3.33, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1
InChIKey: ZNWNSKHKNZWEMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.22, ALogP 3.81, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3
InChIKey: OPSGAGMHSGPHOS-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 526.66, ALogP 5.89, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2
InChIKey: HZHVWDNZFQSFGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.44, ALogP 2.32, HBA 6, HBD 1, PSA 98.08, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
InChIKey: UCFVFZKTONACQB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.46, ALogP 2.09, HBA 6, HBD 1, PSA 74.48, QED 0.7
Compound (SMILES): N=C(Cn1cncn1)NNC(=O)C(=O)Nc1ccccc1
InChIKey: QYRSZRBIJNHCNO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.28, ALogP -0.49, HBA 6, HBD 4, PSA 124.79, QED 0.26
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: GYURFHGLEAXOKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.22, ALogP 2.94, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): O=C(Oc1ccccc1-c1nnco1)c1ccc(Cl)cc1
InChIKey: VBKIQBMQODKUNW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.7, ALogP 3.61, HBA 5, HBD 0, PSA 65.22, QED 0.55
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1
InChIKey: CNDLDOBKYZAELP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.85, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(Sc1nc2sccc2c(=O)n1-c1ccccc1)C(N)=O
InChIKey: USMHLFDKFQXJCF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.42, ALogP 2.41, HBA 6, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2
InChIKey: MVROWXTYGUZCIV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.35, ALogP 2.17, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCC3CCCO3)no2)cc1
InChIKey: DHRQQACPFOAVQV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 2.56, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: RMUUMCXJLIRYNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.78, ALogP 2.27, HBA 6, HBD 1, PSA 77.24, QED 0.91
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: MEHYZQWCSUTBEK-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 504.55, ALogP 4, HBA 7, HBD 2, PSA 125.54, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: OSEVWEQSLUJARQ-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 486.98, ALogP 3.68, HBA 6, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CN(c3ccccc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: POHZPKFPJZULFY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.9, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C3CCOCC3)c(C)o2)s1
InChIKey: WOXZXDYYQLAWDH-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 306.43, ALogP 3.63, HBA 5, HBD 0, PSA 38.5, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1OC
InChIKey: XGEONKMITIKAFN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.62, ALogP 4.42, HBA 8, HBD 1, PSA 87.48, QED 0.5
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GVDHYLXQXGOMBI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.91, ALogP 2.77, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)NC(C)(C)C
InChIKey: JJZJKRKXZBCIBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 0.37, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): Cc1ncsc1CCOC(=O)C1C2CC3CC(C2)CC1C3.Cl
InChIKey: JGJBCQBPVCQUEL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.44, ALogP 3.61, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1
InChIKey: ZTOZRSWEQDMSKB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 439.52, ALogP 2.39, HBA 7, HBD 1, PSA 84.46, QED 0.49
Compound (SMILES): CCCCN(CC)C(=O)Cc1ccccc1OC
InChIKey: LSZODZABMAFKRH-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 249.35, ALogP 2.89, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1cc2n(n1)C(c1ccsc1)Nc1ccccc1-2
InChIKey: MXLMWGVMQZOPLG-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 267.36, ALogP 3.89, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1ccccc1CCNCc1ccc(OC)c(OCc2ccccc2)c1
InChIKey: UMJQMNYMVGJEGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZINSVEOAAONWMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 2.57, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccn1
InChIKey: GZFLVCSUERXUSE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(Br)cc3)C2)cc1
InChIKey: SELSQQZMKOEHRD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.36, ALogP 4.8, HBA 5, HBD 0, PSA 62.21, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccnc1Cl
InChIKey: QWRPCIDWCYCAEN-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 352.22, ALogP 3.48, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(O)nc1
InChIKey: VICDBCFODAZEAW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.31, ALogP 2.17, HBA 4, HBD 2, PSA 82.53, QED 0.88
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JNVRYTBDAPGUKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.88, ALogP 4.64, HBA 7, HBD 1, PSA 98.02, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2Cl)no1
InChIKey: FFXUEQQLSJAJCU-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 342.74, ALogP 4.16, HBA 5, HBD 2, PSA 81.84, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YBSWUESUOHVIAL-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 430.51, ALogP 2.48, HBA 7, HBD 1, PSA 101.49, QED 0.67