lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1
InChIKey: CBCDCNRBQNLIQI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.74, ALogP 1.28, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)c1
InChIKey: WFRMPGLMDDEVRX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.5, ALogP 1.82, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1
InChIKey: ZCQMXENLUQAJCM-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 386.45, ALogP 3.31, HBA 3, HBD 0, PSA 64.32, QED 0.39
Compound (SMILES): CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: MFQZXYBMMXSVSL-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 457.58, ALogP 4.04, HBA 8, HBD 1, PSA 86.36, QED 0.22
Compound (SMILES): Cc1cc(C(=O)N(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(C)o1
InChIKey: FTWTVHXTNSSLRC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.48, ALogP 4.06, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)nn1)c1ccccc1
InChIKey: JFTYCPHJPZEKKY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.71, ALogP 1.93, HBA 4, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): CC(C)(C)C1(C)OC(C(=O)NC2CCCCC2)C(C(=O)NC2CCCCC2)O1
InChIKey: SCGCDSVDKCMODA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.56, ALogP 3.43, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O)c1ccc(Cl)cc1
InChIKey: SECHDVIRWOCMFM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.87, ALogP 4.73, HBA 6, HBD 0, PSA 93.64, QED 0.24
Compound (SMILES): CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1
InChIKey: OXIUIXWEEPXSBJ-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 494.57, ALogP 2.7, HBA 8, HBD 1, PSA 106.55, QED 0.43
Compound (SMILES): Nc1ccc(Oc2ccc3c(c2)OCO3)cc1
InChIKey: QPOCERUJLCNHEI-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 229.24, ALogP 2.79, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): O=C(CN1C2=NCCCN2c2ccccc21)c1cccs1
InChIKey: ZRHQVYMRGGKRQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.02, HBA 5, HBD 0, PSA 35.91, QED 0.82
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: QQLTUKQDXPFTDK-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 362.77, ALogP 3.3, HBA 6, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC
InChIKey: ARVFJHMNGZAGLN-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 394.44, ALogP 4.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1
InChIKey: GXHLDVYKAHPANX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 2.4, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCOCCN2CCOCC2)cc1
InChIKey: JFZSLZKFABJBNT-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 327.42, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): CC(=O)c1cc(O)c2ccccc2c1O
InChIKey: CKLPUCARSNJTSJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 202.21, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCC2
InChIKey: GVJFYXAMQHWOTJ-ZDUSSCGKSA-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 275.35, ALogP 1.81, HBA 2, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: OUGHAXAUJATQGA-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 393.32, ALogP 4.88, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl.Cl
InChIKey: LOTOENMGQFEICZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.88, ALogP 2.25, HBA 8, HBD 1, PSA 75.64, QED 0.85
Compound (SMILES): Cc1cc2c(OCC(O)CN3CCCC3)cccc2[nH]1
InChIKey: MRKFNJNUBAPVND-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.36, ALogP 2.31, HBA 3, HBD 2, PSA 48.49, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C
InChIKey: PGKAARLNTVQLAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.51, ALogP 2.97, HBA 9, HBD 0, PSA 94.51, QED 0.51
Compound (SMILES): CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N12
InChIKey: SACVSQVNSVQEAE-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 = 4739.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 480.55, ALogP 2.66, HBA 8, HBD 1, PSA 109.66, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIKey: UJAQWHRJEQRGNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.15, ALogP 4.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1nn(C(C)C)c(C)c1CN1CCCC(C(=O)c2cccc(OC(C)C)c2)C1
InChIKey: FAVIAMHFIKAJLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.56, ALogP 4.96, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CN(C)C=O.Cc1cc(C)nc(NC(=O)CSc2nc3cc(Cl)ccc3s2)n1
InChIKey: SKBKHBYNZYJYAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.98
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIKey: BCQLUFTVCRPODZ-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.42, ALogP 4.26, HBA 2, HBD 0, PSA 18.26, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C)sc2CC(=O)O)cc1OC
InChIKey: XRLRXNYXYSBOAZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 293.34, ALogP 2.76, HBA 5, HBD 1, PSA 68.65, QED 0.92
Compound (SMILES): CCOc1cccc(C(=O)N2CCCCC2c2cccnc2)c1
InChIKey: DPXBKEXXUXUPHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 3.85, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): N#CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21
InChIKey: SUOJCSDDWVPJCL-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 381.42, ALogP 3.36, HBA 7, HBD 2, PSA 119.84, QED 0.64
Compound (SMILES): Cn1ccnc1C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: DUQGHXKEIJQUTQ-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 294.35, ALogP 3.08, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): COC(=O)C1(Cc2ccccc2)NC(c2ccccc2C)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21
InChIKey: GRSNZIXTAIBHDL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.54, ALogP 3.33, HBA 7, HBD 1, PSA 94.17, QED 0.43
Compound (SMILES): O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1
InChIKey: MFRMVYQCSIERFW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.35, ALogP 2.99, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1
InChIKey: MIUVKJPBAQKIEZ-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 473.53, ALogP 2.08, HBA 5, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1OC(CN)C(F)(F)F
InChIKey: TUXFAFXUSUWJCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.28, ALogP 1.41, HBA 7, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: KDWYGVPZBFLIAF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): C/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ACCDDXNRPHXBTM-RVDMUPIBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 1.31, HBA 6, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JXVXAPGFAMTKIN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.6, ALogP 5.03, HBA 8, HBD 2, PSA 74.25, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIKey: FLPRHUCJGALWQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.53, ALogP 4.42, HBA 8, HBD 5, PSA 172.26, QED 0.08
Compound (SMILES): COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIKey: QTCZVBPJWUHMRY-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 288.37, ALogP 3.7, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCOCC1
InChIKey: LDGZSWAPMYOPKW-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 256.31, ALogP 2.7, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCC(C)CC1
InChIKey: CIZGMCNDVSHGLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.54, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1
InChIKey: JFKSRRAIOBTMMQ-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 295.37, ALogP 3.38, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)N1CCC(N2CCN(Cc3nc4ccccc4s3)CC2CCO)CC1
InChIKey: VWUHWOJYPCSQDG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.61, ALogP 3.04, HBA 6, HBD 1, PSA 42.84, QED 0.8
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIKey: MKWPQGARVRCFKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.48, ALogP 2.39, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)n1cc(C)nc1-c1ccccc1
InChIKey: PPWSWZDNPOZTSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.38, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.73
Compound (SMILES): COc1ccc(CNCCc2c[nH]c3ccccc23)cc1OC.O=C(O)C(=O)O
InChIKey: OGLQYGFYNCYISJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccccn1
InChIKey: HXHWQSBEANMZHF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.31, ALogP 1.83, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C
InChIKey: UISUIXNIEAADCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.78
Compound (SMILES): Cc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIKey: NQFZOMBHURTECR-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.85, ALogP 4.4, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: ZRNZQHWDJOYNNU-XNTDXEJSSA-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 298.37, ALogP 3.69, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(Br)cc2)cc1OC
InChIKey: PCIOIKIWRSRWBQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 544.43, ALogP 3.7, HBA 9, HBD 2, PSA 111.39, QED 0.24
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(COc2ccccc2)cc1
InChIKey: VKEONZDWMBRAKL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.52, ALogP 5.06, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: LDSCTISAKYOJLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.65, ALogP 3.92, HBA 7, HBD 0, PSA 53.32, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIKey: XPRSOEYQVBCIIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.35, ALogP 3.98, HBA 5, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1C
InChIKey: UCUDEHAHYUJTCK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.96, ALogP 3.07, HBA 6, HBD 2, PSA 125.64, QED 0.46
Compound (SMILES): CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: BUTCDECIEXNSHK-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 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 63.16, QED 0.93
Compound (SMILES): NC1=NN=C(N2N=C(c3ccco3)CC2(O)C(F)(F)F)n2ncnc2C1
InChIKey: JZZNPBBMAKEWGI-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 368.28, ALogP 0.26, HBA 10, HBD 2, PSA 130.42, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CXKJEZNXNIROSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.43, ALogP 1.97, HBA 7, HBD 2, PSA 144.71, QED 0.36
Compound (SMILES): Clc1ccc(COc2ccccn2)cc1Cl
InChIKey: KDBWDTDXPVPKII-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 254.12, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): N#CCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: TZISVHSOXZOJGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.28, ALogP 2.39, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: MRRIFYRIMPPXSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.79, ALogP 2.21, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: FGXGVANOPWXBHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.78, ALogP 4.64, HBA 5, HBD 0, PSA 89.48, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(O)nc(C(F)(F)F)nc32)cc1
InChIKey: HPYQSLDADZGQEV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.26, ALogP 3.16, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(C2[C@H]3C(c4ccccc4)=NC4(CCCCC4)N23)cc1
InChIKey: JCCUFLGXQUXPLE-LRZVDXDASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 4.48, HBA 4, HBD 0, PSA 58.51, QED 0.47
Compound (SMILES): COc1ccc(OC)c(Nc2nc(=O)c3cccnc3s2)c1
InChIKey: OJZDSQQBUYCBJW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.35, ALogP 2.81, HBA 7, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: ONWKZPCNAKPGTK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.28, ALogP 2.93, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)ccc1OCc1c(C)noc1C
InChIKey: JEGWQZMDHIJTEL-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 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 359.41, ALogP 3.59, HBA 7, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl
InChIKey: RLGUKGSBVIXJCK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.84, ALogP 2.83, HBA 4, HBD 1, PSA 82.85, QED 0.92
Compound (SMILES): CCCNCc1cc(OC)c(OCCC)cc1Cl.Cl
InChIKey: FUIIWGZSKJSAPB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 271.79, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): Cc1csc(N2CCCC2=O)n1
InChIKey: SBHVIWWABYNDCX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 182.25, ALogP 1.58, HBA 3, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
InChIKey: YALWURMPBDWFTF-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 373.41, ALogP 3.04, HBA 5, HBD 0, PSA 68.34, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4cc(C)cc(C)c4s3)cc2)CC1
InChIKey: AVFUJRZKCHGNOF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): CSc1ccc(/C=C(/Sc2nnc(-c3ccccc3)o2)C(=O)O)cc1
InChIKey: IFHQFFIMNFPMBA-RVDMUPIBSA-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 370.45, ALogP 4.68, HBA 6, HBD 1, PSA 76.22, QED 0.5
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1cccc([N+](=O)[O-])c1
InChIKey: WGCOTSDTCNXZOO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.31, ALogP 2.21, HBA 5, HBD 2, PSA 104.58, QED 0.66
Compound (SMILES): CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIKey: DBITURSSKZYUGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.59, ALogP 4.16, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12
InChIKey: RGXVYXJYRRZNBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.52, ALogP 5.86, HBA 5, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: NPTPSTMWVJJQKD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.4, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2cc(/C=C3\SC(=S)NC3=O)c(N3CCOCC3)nc2c1
InChIKey: PTQLQVYOKXZJGW-DHDCSXOGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.49, ALogP 2.57, HBA 7, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F
InChIKey: FHUHCQZJHOMTBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.35, ALogP 1.93, HBA 5, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)n(C)n1
InChIKey: DYJHTEKIIPFWGY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.46, ALogP 3.36, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)N1CCOCC1
InChIKey: GDNQMRUHVQUDCG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 0.56, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UEQGZQMAJYVFRO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.56, ALogP 4.26, HBA 6, HBD 0, PSA 59.73, QED 0.59
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: WQMYBJRJJFUFTR-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 382.44, ALogP 4.51, HBA 7, HBD 0, PSA 66.49, QED 0.48
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccccc1OC
InChIKey: OHKSIZCAGJQRHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.37, ALogP 4.05, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC
InChIKey: LLLWLBRNZOMFAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.42, ALogP 3.38, HBA 6, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: DYCJTEVCOZUNRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.42, ALogP 2.22, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): O=c1c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: XVRGSGIEBVBJFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 3.07, HBA 6, HBD 0, PSA 84.2, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Br
InChIKey: WTSOTBHOQMAVTQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 405.29, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)c2ccccc2)c1C#N.[Br-]
InChIKey: YXHBMXLAUSOJCL-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.53, ALogP 3.46, HBA 5, HBD 0, PSA 62.98, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: HTLHFOKVLNSBBD-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 358.49, ALogP 1.56, HBA 4, HBD 0, PSA 74.76, QED 0.82