lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2C)nc1C
InChIKey: OTEXMVRSMNKYFS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 274.35, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: UTYPTAMKBGXNAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.66, ALogP 2.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIKey: LYEDNGYQMWGSPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.18, ALogP 3.01, HBA 3, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCCC1=CCCCC1
InChIKey: FDWQHONUMWVKJA-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 328.24, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: DGSDCMSYWASQOK-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 388.85, ALogP 3.22, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: YPKXGILTNPGQMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 2.49, HBA 7, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): CCOCc1ccc(O)c2ncccc12
InChIKey: JQYCYUYNAZPXJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 203.24, ALogP 2.48, HBA 3, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): CC(C)CCSc1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIKey: FWMLSXBSPIIDFE-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 326.38, ALogP 2.67, HBA 8, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CC(C)COCC1CC2(CC(C)C(=O)CC2=O)C(=O)O1
InChIKey: APRSGORHRBTTNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 1.53, HBA 5, HBD 0, PSA 69.67, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnc2n(c1=O)CCS2
InChIKey: XJSCOBNKOHMSSL-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 321.79, ALogP 1.93, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: WPCPRRLCSMOOMA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.5, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nn2cccnc2c1Cl
InChIKey: DZSXURXKULICAQ-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 300.75, ALogP 2.65, HBA 4, HBD 0, PSA 50.5, QED 0.75
Compound (SMILES): O=C(NCc1cccc2ccsc12)c1cccs1
InChIKey: CFBONDGWZILACS-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 273.38, ALogP 3.89, HBA 3, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccccc1Br)c1cnc2ccccc2c1
InChIKey: ARRZMHTUYQWCDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIKey: NLYCOISOOAHTQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.36, ALogP 1.23, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(Br)c3)cc12
InChIKey: BUCUOPOMSGMNMB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.32, ALogP 6.62, HBA 4, HBD 0, PSA 48.67, QED 0.31
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1
InChIKey: PUYBOQOJZDUUHP-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 373.5, ALogP 2.5, HBA 6, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1
InChIKey: ZXIKFSUOEMZRFU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.79, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: JBDRXPMABAOOHB-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 305.33, ALogP 1.9, HBA 4, HBD 2, PSA 84.86, QED 0.87
Compound (SMILES): Cc1cc2nc(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])ccn2n1
InChIKey: ZMUXHDBEHINODQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.36, ALogP 2.45, HBA 7, HBD 0, PSA 85.8, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N(C)c3ccccc3)sc2c1
InChIKey: BLTFFJZVEPGDOP-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 477.61, ALogP 5.38, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N3CCCC3)n2)cc1
InChIKey: CMUFUCSOGQDYRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.35, ALogP 2.6, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1
InChIKey: XKUWTASNRXQGAA-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 348.41, ALogP 3.54, HBA 7, HBD 0, PSA 72.35, QED 0.55
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1
InChIKey: POSHBEZYLLYQQX-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 323.44, ALogP 4.71, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CN(C)Cc1cccc(OC)c1OC
InChIKey: ZRKMTXAMKGSLBU-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 392.88, ALogP 3.74, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1
InChIKey: BCMDVATYMUNWCY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 3.3, HBA 3, HBD 2, PSA 47.61, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)C1
InChIKey: RQRQVQSMCMAGSF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 468.53, ALogP 2.8, HBA 7, HBD 0, PSA 86.43, QED 0.52
Compound (SMILES): COCC(=O)NNC(=O)c1ccccc1OC
InChIKey: NOAXCVNHSMYOIH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.24, ALogP 0.1, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Nc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIKey: KYIGQQDOCAWDFB-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 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: UURVDVLIZLQZSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.38, ALogP 3.71, HBA 5, HBD 1, PSA 90.06, QED 0.56
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c1=O
InChIKey: GIGFATPNBXSPGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.38, ALogP -0.17, HBA 6, HBD 0, PSA 81.38, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(C)s1
InChIKey: XRMRKVNQMBDQKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.29, ALogP 2.11, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): CC(NC(=O)C(C)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: RLEMGWVYUMKABJ-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 369.48, ALogP 3.21, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CSc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: UUAURKLAOCNION-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 485.61, ALogP 4.88, HBA 6, HBD 1, PSA 72.16, QED 0.4
Compound (SMILES): CC1=C(C)C(C)=C(C#N)C(=C(C#N)C#N)N1
InChIKey: KDIQWDOHXRBUBC-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 210.24, ALogP 2.02, HBA 4, HBD 1, PSA 83.4, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: CXLVUYZKSPAZJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.29, ALogP 1.51, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): Nc1ccc(S(=O)(=O)O)cc1
InChIKey: HVBSAKJJOYLTQU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 173.19, ALogP 0.52, HBA 3, HBD 2, PSA 80.39, QED 0.48
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: IJEJQSJVZKNZTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1
InChIKey: ZIBWHGKRWUQLGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.5, ALogP 1.77, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1
InChIKey: YHWRFSYNXJPGNX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.52, ALogP 5.99, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3c(C)cccn23)cc1
InChIKey: KIPVXOZZNFLSEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.43, ALogP 5.67, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(COc3c(C)cccc3C)on2)c(OC)c1
InChIKey: PNIHYFMKTCUGAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.47, ALogP 3.86, HBA 6, HBD 1, PSA 82.82, QED 0.58
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(C)n(C)c1C
InChIKey: BPGOMLBPOLBLIM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 364.47, ALogP 2.64, HBA 5, HBD 0, PSA 68.61, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(-c2ccccn2)c(N2CCOCC2)n1
InChIKey: GSZDXZWTASMABW-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 370.43, ALogP 2.02, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): Cc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YXFXZHPDXNBWBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.46, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1nnc(-c2ccco2)s1
InChIKey: PUCRTYYGCCUJOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.39, ALogP 3.97, HBA 6, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1
InChIKey: AARBXLCRZKSNHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.54, ALogP 3.7, HBA 4, HBD 3, PSA 108.13, QED 0.56
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1C
InChIKey: IRZHLIWGVQPMHU-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 216.24, ALogP 2.11, HBA 4, HBD 0, PSA 52.08, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1
InChIKey: JWACIMDRJKXTST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.48, ALogP 1.34, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: IPMJRPNBEDTQGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCCN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)CC32)c2ccccc21
InChIKey: TVMAWGLOBOWAHG-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 397.48, ALogP 3.44, HBA 5, HBD 1, PSA 117.7, QED 0.77
Compound (SMILES): Brc1cccc(-c2nnc3sc(CNCc4ccco4)cn23)c1
InChIKey: ISQDHQSIYREVBU-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 389.28, ALogP 4.1, HBA 6, HBD 1, PSA 55.36, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: GDUWMPAQQXMMFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.25, ALogP 2.78, HBA 3, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(NCC1CCOCC1)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: BAPRQHMQVGTENB-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 384.35, ALogP 3.43, HBA 5, HBD 1, PSA 73.59, QED 0.83
Compound (SMILES): Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIKey: LJNRNRXEHFJCST-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.43, ALogP 2.73, HBA 5, HBD 2, PSA 105.84, QED 0.58
Compound (SMILES): O=C1NC(=O)C(Sc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: TWBJUVKFIPXOIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.25, ALogP 0.42, HBA 6, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21
InChIKey: WWVDXHFEDMVXFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.56, ALogP 2.28, HBA 9, HBD 2, PSA 114.4, QED 0.46
Compound (SMILES): Cc1ccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1
InChIKey: FNSYNEITSVRIPB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 0, PSA 56.75, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1
InChIKey: NCWROOUAADGUCQ-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 320.39, ALogP 2.89, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: PINQBJNKBMQTMS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.25, ALogP 5.6, HBA 5, HBD 1, PSA 63.33, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1ccc(Cl)cc1)CCCC3
InChIKey: ZVMRRWXVLZLWPK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.96, ALogP 5.42, HBA 5, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): COc1c(C(=O)Nc2nccs2)ccc2ccccc12
InChIKey: NLFOXNSNRQGPEG-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 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2nnc(S)n2-c2ccccc2)c1
InChIKey: NIFNMPMIISLEDI-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 370.43, ALogP 2.5, HBA 7, HBD 2, PSA 78.27, QED 0.65
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)c1
InChIKey: YWAHGOGGNHVEKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.01, ALogP 3.4, HBA 9, HBD 1, PSA 131.17, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1
InChIKey: CFEKUHAOWLZVOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.44, ALogP 2.98, HBA 8, HBD 0, PSA 86.28, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIKey: UQPBQJMPDLTMSA-MVWJYJSVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.5, ALogP 2.31, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): COc1ccccc1CCNC1CCC(C)CC1
InChIKey: LDUPWDNDAFEARI-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 247.38, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)CC1
InChIKey: AUUMHQSQDCDATO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.46, ALogP 2.66, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1
InChIKey: XDXACPHIPZCDHA-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 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1
InChIKey: FMKBEPTZEPGVEV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.81, ALogP 4.62, HBA 5, HBD 1, PSA 86.63, QED 0.51
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: BGRVIKTZGQRTGG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.19, ALogP 2.78, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(=C(Cl)Cl)O2)cc1
InChIKey: DSLWFHAJTHDSQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.27, ALogP 5.73, HBA 4, HBD 0, PSA 36.92, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
InChIKey: QYVHPITUKBNDGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.61, ALogP 4.06, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIKey: NGBZPNQHEYFRAX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.29, ALogP 2.11, HBA 8, HBD 1, PSA 128.98, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)CNc1ccccc1
InChIKey: YUGPJTFOZWKQKY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1
InChIKey: DOXSFGAAUDHZFZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.41, ALogP 4.39, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): COc1ccc(C2NC(=O)c3[nH]nc(C)c32)c(OC)c1
InChIKey: JAZCXHKZMXDIES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.29, ALogP 1.57, HBA 4, HBD 2, PSA 76.24, QED 0.89
Compound (SMILES): CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: IASVLYXKTNNGTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.51, ALogP 4, HBA 7, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: IYOKKTVCHJCDDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 2.49, HBA 5, HBD 1, PSA 84.71, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1
InChIKey: WHKDAHKIRZSSCE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.36, ALogP 4.25, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: XBWNUARXPPYDQT-GNLJQLLCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.5, ALogP 6.24, HBA 2, HBD 1, PSA 42.24, QED 0.51
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIKey: QIPMTOONDXOZBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.35, ALogP 3.22, HBA 6, HBD 1, PSA 69.92, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)s1)N1CCc2ccccc21
InChIKey: CYENRNQHWAZBOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 263.75, ALogP 3.6, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NCc2cccs2)c1
InChIKey: KXCNHNQHOSGSNL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.36, ALogP 4.38, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1CNn1c(C)nnc1S
InChIKey: WGPFUKAJPUNMNW-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 329.22, ALogP 2.39, HBA 6, HBD 2, PSA 51.97, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)N1CCCCC1CCN1CCOCC1
InChIKey: RTWQYBBKKUVNKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.47, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): Cc1cccc(OCc2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1
InChIKey: KEMYUSAJXFOUMS-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 372.88, ALogP 4.87, HBA 4, HBD 1, PSA 51.22, QED 0.67