lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: JLBLZNGEXKXTTM-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.46, ALogP 3.8, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1
InChIKey: PUIICKIWVDHNTB-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 495.5, ALogP 3.08, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): CC(c1ccon1)N(C)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12
InChIKey: ZNQWWZLPHMCERI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 3.79, HBA 6, HBD 0, PSA 66.88, QED 0.47
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IAQUFGPOPUEZDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 0, PSA 64.62, QED 0.42
Compound (SMILES): CCCC(=O)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: MEPYCFLDZVYGIM-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 331.42, ALogP 4.67, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CN1C(=O)N(C)C(NC(=O)Nc2ccccc2)C1NC(=O)Nc1ccccc1
InChIKey: UDAQTAXNUHMCIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 2.28, HBA 3, HBD 4, PSA 105.81, QED 0.65
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NC1CCCC1
InChIKey: YMRPNZRCECZSGT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.85, ALogP 4.02, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1
InChIKey: JDFIADVUVMFFAI-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 276.36, ALogP 2.81, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccccc2)c(C)c1
InChIKey: CAMCCOHFUWSHGW-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 284.43, ALogP 4.05, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: HJDOGESUIADVDT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.78, ALogP 4.83, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIKey: WWANMQIOTSTBJV-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 498, ALogP 4.93, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1ccc(Br)cc1
InChIKey: VXFDHCUGBOFISY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.13, ALogP 2.84, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cl.c1ccc(CCNc2ccccc2)cc1
InChIKey: XPKPOJYKFNMGBD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.28, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCCCCC1
InChIKey: OHFZDLFCDBOBLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 2.38, HBA 5, HBD 1, PSA 61.65, QED 0.69
Compound (SMILES): CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
InChIKey: HBEDAKQHTXRWMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.43, ALogP 4, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: RUNWZNOXGDDOKZ-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 = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 405.53, ALogP 3.4, HBA 7, HBD 1, PSA 56.9, QED 0.55
Compound (SMILES): c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: AMRPAMSVFKIGHT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.35, ALogP 2.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Oc1ccccc1-c1csc(-c2ccccc2)n1
InChIKey: RNKJZZUIEDNJRS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 253.33, ALogP 4.18, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1
InChIKey: MGYBJMLMSYLMAK-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 271.28, ALogP 1.34, HBA 6, HBD 1, PSA 98.23, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1
InChIKey: DOSIRIXVKFAYNZ-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 487.56, ALogP 4.09, HBA 8, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): CN(C)/C=C/C(=O)c1sccc1Cl
InChIKey: JDJRLADAALOSDU-HWKANZROSA-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 215.71, ALogP 2.66, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1
InChIKey: HMWUKMBYUJGGJX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.51, ALogP 3.16, HBA 6, HBD 3, PSA 122.45, QED 0.53
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1
InChIKey: PJGDGLAAODVDOI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.35, ALogP 3.24, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: FVPMGNNLCAWVGB-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 290.31, ALogP 3.32, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(CN(C)Cc2nc(Cc3ccccc3Cl)no2)cc1OC
InChIKey: LHNMOZFDIZCUOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.87, ALogP 3.96, HBA 6, HBD 0, PSA 60.62, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1
InChIKey: HVXXCQHENKGERT-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 268.31, ALogP 2.96, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1nc(SCCC(=O)O)c2cc(-c3ccccc3)sc2n1
InChIKey: NATVLPXCJVINFV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.43, ALogP 4.23, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: STKGXAKQSQSITJ-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 301.3, ALogP 3.26, HBA 5, HBD 0, PSA 78.67, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: RZRSTPFHKOJORI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.48, ALogP 4.86, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: WLQPQTDGBHABFY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.87, ALogP 2.36, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): COC(=O)c1cc(COC(=O)c2nc3nccc(C)n3n2)oc1C
InChIKey: JXCMOSOLCSVRKX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.3, ALogP 1.48, HBA 9, HBD 0, PSA 108.82, QED 0.66
Compound (SMILES): NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: IZEKSTWQWPVKEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 1.56, HBA 5, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(Br)cc1
InChIKey: DISZPSYZPGPQKQ-NTCAYCPXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.28, ALogP 3.61, HBA 5, HBD 0, PSA 70.4, QED 0.44
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1.O=C(O)C(=O)O
InChIKey: GIONHHWTCWSWAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.18, ALogP 3.48, HBA 4, HBD 0, PSA 36.28, QED 0.87
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: FPSSEQFVWNOKCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccc(N(C)C)cc2)cc1F
InChIKey: OGOYFYBJGOZDCJ-SZOMIKIBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.59, ALogP 6.47, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1nc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2s1
InChIKey: CTANUUGNHLPFEJ-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 314.36, ALogP 4.89, HBA 3, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QBZDBXBXLKXGGS-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 512.57, ALogP 2.78, HBA 8, HBD 4, PSA 173.24, QED 0.29
Compound (SMILES): Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Br)cc1)C(C#N)=C(N)O2
InChIKey: TVWXBCZEEWUKTI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 429.32, ALogP 2.7, HBA 6, HBD 1, PSA 84.28, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.Cl
InChIKey: BSLIRTLTKZNKQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.28, ALogP 4.12, HBA 3, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1
InChIKey: LIAADDLWPWPTKD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.46, ALogP 4.15, HBA 7, HBD 1, PSA 85.42, QED 0.44
Compound (SMILES): O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1
InChIKey: SYLCAKKHQIYPFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.66, ALogP 3.3, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): COCCNC(=O)c1ccc2ccccc2n1
InChIKey: VLDUHXSPYHVBFK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.27, ALogP 1.61, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Nc1nn2cc(-c3ccccc3)nc2c2ccccc12
InChIKey: FPZLJNFFUADCKW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): CCN(C(=O)CSc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: LKMYJZWOPGIMKQ-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 381.48, ALogP 0.79, HBA 8, HBD 0, PSA 98.05, QED 0.68
Compound (SMILES): CN1CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl
InChIKey: VYCOXBHIFBCACZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.34, ALogP 2.04, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: RXUYBRBHSVBMNN-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 278.3, ALogP 2.37, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: OSADPDJTUZROBY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.76, ALogP 0.96, HBA 7, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1
InChIKey: CHCSSKICPPSTFH-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 337.35, ALogP 4.16, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): CC1(C)CC2=Nc3nc(SCCN4CCOCC4)nc(O)c3C(c3cccs3)C2=C(O)C1
InChIKey: RENICGPZUJNSDS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 47710 nM (pChEMBL 4.320000171661377)
Descriptors: MW 472.64, ALogP 4.52, HBA 9, HBD 2, PSA 91.07, QED 0.49
Compound (SMILES): CSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIKey: PMXNTFQMLBSKMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.52, ALogP 4.68, HBA 6, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): c1ccc2c(-c3nc4ncccc4o3)cccc2c1
InChIKey: DEEXYORJAHHXIN-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 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC
InChIKey: LPPHGMAHTRVVGH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.31, ALogP 4.27, HBA 5, HBD 2, PSA 103.79, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1
InChIKey: IKWFKSPKMBMLPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.47, ALogP 4.22, HBA 6, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): CCc1ccc(NC(=O)C(C)OC(=O)c2cc(O)nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)cc1
InChIKey: IAQLXILFTHUWLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 537.57, ALogP 4.63, HBA 7, HBD 3, PSA 134.69, QED 0.28
Compound (SMILES): Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIKey: GWHKXHYCKANVSO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.38, ALogP 2.15, HBA 5, HBD 1, PSA 80.76, QED 0.91
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1
InChIKey: IHHNJBVYECPFCD-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 362.5, ALogP 2.21, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: OGQPEKXFCJXOQE-BOPFTXTBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.41, ALogP 4.94, HBA 5, HBD 1, PSA 100.54, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: DVKPRVDCIXTCJI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccccc1N1CCCC1
InChIKey: BQHWWVGVCNKUTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2c(C)nn1-c1cccc(Cl)c1
InChIKey: LPTMZIPOOYNEGW-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 427.89, ALogP 3.41, HBA 7, HBD 1, PSA 106.4, QED 0.79
Compound (SMILES): CC#CC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1
InChIKey: GLBDULYUZTUXPO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.42, ALogP 3.07, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1)NCC1CCCO1
InChIKey: CRUHQPSYWZBURF-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 477.55, ALogP 2.28, HBA 9, HBD 1, PSA 115.13, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: AAIOPLKMESRUOC-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 365.43, ALogP 3.21, HBA 4, HBD 1, PSA 76.38, QED 0.85
Compound (SMILES): COc1ccc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC32)cc1
InChIKey: TZFCXDIMQUVMAB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.54, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c1
InChIKey: DHZZIQRVBGKTSZ-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 392.51, ALogP 2.95, HBA 7, HBD 2, PSA 93.21, QED 0.56
Compound (SMILES): O=Cc1ccc(N2CCCC2)o1
InChIKey: TZLGFEAULCWLDT-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 165.19, ALogP 1.69, HBA 3, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): Cc1cccc(OP(=O)(NCc2ccccc2)Oc2cccc(C)c2)c1
InChIKey: NCRVVMWPMXNGQR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.39, ALogP 5.66, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1
InChIKey: KSCFAZBUAIMLBH-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 415.97, ALogP 5.16, HBA 4, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: BZPQYMXZWLYUEY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCN(CCO)Cc1cccc(Cl)c1
InChIKey: YTJFYLBDCBTAKY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.74, ALogP 2.54, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)C(=O)/C=C/c2c(Cl)nc3ccccn23)cc1OC
InChIKey: IGRWVMALLCAXOK-CSKARUKUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.88, ALogP 3.72, HBA 5, HBD 0, PSA 56.07, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1
InChIKey: HJNWDIAMNHLBRS-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 346.39, ALogP 2.85, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccccc1
InChIKey: NWDOIBMYMMJMDS-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 404.92, ALogP 6.31, HBA 3, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1
InChIKey: YSJRERXMXRLZCS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 1.2, HBA 5, HBD 2, PSA 83.96, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1
InChIKey: XJFGZQMRELIYGR-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 253.73, ALogP 2.85, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1
InChIKey: ZEIMXTUOHJRXRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.66, ALogP 3.72, HBA 7, HBD 1, PSA 75.42, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)cc1
InChIKey: PTGSKJPUAMCNNG-BUHFOSPRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 5.03, HBA 4, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1
InChIKey: FTQREPIZYWKGAH-BUHFOSPRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 464.52, ALogP 3.21, HBA 5, HBD 1, PSA 104.22, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1
InChIKey: SUBDVNLVAMZICC-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 343.45, ALogP 4.19, HBA 5, HBD 0, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccccc2)cn1
InChIKey: CGGLPERKMPJDCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.47, ALogP 3.02, HBA 4, HBD 1, PSA 67.23, QED 0.87
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCc2cnccn2)CC1
InChIKey: UPKSJVMMOSBHGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.5, ALogP 3.21, HBA 5, HBD 0, PSA 72.39, QED 0.64
Compound (SMILES): CCOCCCN=C(S)Nc1ccc(Br)cc1Cl
InChIKey: CORZXEGARHROJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.7, ALogP 4.23, HBA 2, HBD 2, PSA 33.62, QED 0.35
Compound (SMILES): CN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl
InChIKey: GEGTUNABBSLECE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.79, ALogP 2.99, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccco1
InChIKey: JZLGHPUWFFNTRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.77, ALogP 2.42, HBA 4, HBD 3, PSA 100.44, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)N=C1C
InChIKey: OJXKCHYJTIKQFA-PDGQHHTCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 4.28, HBA 5, HBD 1, PSA 63.82, QED 0.84
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1
InChIKey: CFIQVWWGTNUOJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.26, ALogP 1.17, HBA 6, HBD 0, PSA 102.89, QED 0.47