lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)on1
InChIKey: FSLSTBOIVMYKMU-BQYQJAHWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.24, ALogP 2.63, HBA 4, HBD 0, PSA 52.33, QED 0.76
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WVBGVKOFTVPUES-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.85, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): Cc1cccc2c1N(CCOc1ccccc1)C(=O)C2=O
InChIKey: APZMVIUFGITNIS-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MWYYBQWXDRGRIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.51, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1
InChIKey: AKXCMNJOMQDENN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.43, ALogP 3.69, HBA 6, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): CCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: NURBAHNZLYZFMA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.35, ALogP 2.13, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1
InChIKey: XQZKNQBOAXKWRH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 1.33, HBA 5, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cnsn2)cc1
InChIKey: MMQAYCGYYDVJFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.86, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C
InChIKey: GXVMSINNQGKVSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.51, ALogP 3.65, HBA 7, HBD 0, PSA 75.35, QED 0.39
Compound (SMILES): COc1cc(SC)ccc1C(=O)OC1CCOC1=O
InChIKey: FBSIBUJZILJXAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.32, ALogP 1.89, HBA 6, HBD 0, PSA 61.83, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIKey: PDVMBRVMTLWCSP-CCEZHUSRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.56, ALogP 3.63, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12
InChIKey: ACENVHMHQIXQNE-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.81, ALogP 4.75, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: KTEVGGUWUTZRTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.44, ALogP 3.69, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1
InChIKey: JFUQKZUBBGFMPN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 3.54, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1.Cl
InChIKey: ACAPDIODIQRTFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.35, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: WXDSHBVXQJCSBK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.06, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: RUSICPQUUYJGKQ-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 381.91, ALogP 4.03, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1
InChIKey: QGELZLUQWUEDLM-GXFFZTMASA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.36, ALogP 2.34, HBA 5, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: PJKHNWNFBXWBEU-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 326.44, ALogP 5.19, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1
InChIKey: WHUQCPQHHXPQDJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 259.26, ALogP 0.8, HBA 4, HBD 4, PSA 98.24, QED 0.64
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1
InChIKey: XBWQDTPRXVHDRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.45, ALogP 2.94, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: HYFLDIXUUXEXLC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.37, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1
InChIKey: PSRYBZDEEXBKMI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.22, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1
InChIKey: AYVPLULUJAHKKX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.54, ALogP 5.06, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1
InChIKey: VKVOHDHDDYVNQB-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 261.29, ALogP 2.58, HBA 5, HBD 0, PSA 48.01, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSFQBPSBLNGLQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KTXKZCCZSRAHIW-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 447.52, ALogP 3, HBA 5, HBD 0, PSA 78, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIKey: NBVNOPJERHMNTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIKey: FFAQILVGBAELHN-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 393.49, ALogP 3.04, HBA 7, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1
InChIKey: WTPITTVUDPVVJO-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.44, ALogP 3.31, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCSC2
InChIKey: BUBJJJMGHWCARG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.35, ALogP 2.3, HBA 5, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2F)n1
InChIKey: GGLDHWHEVDMLBH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)c2c(c1)OCO2
InChIKey: RJXRBLJZFHXWTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.78, ALogP 3.52, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: RREKAVMWLSIMRT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCCN(C)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIKey: FKOZRLCKXXCBCA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.5, ALogP 3.37, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): Fc1ccc(CSc2nnc3ccccn23)c(Cl)c1
InChIKey: FNGYJJGKCMXAOZ-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 293.75, ALogP 3.81, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1
InChIKey: HQMGFFNHKVKVPD-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 363.89, ALogP 2.7, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: XSWDIIRCBJZMMT-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 447.48, ALogP 3.28, HBA 8, HBD 2, PSA 133.11, QED 0.43
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc2ccccc12.Cl
InChIKey: SMUPERPRNKSKAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.44, ALogP 5.05, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC
InChIKey: SQNZCRCCTAYPAX-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 339.4, ALogP 3.34, HBA 6, HBD 1, PSA 101.29, QED 0.91
Compound (SMILES): CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1
InChIKey: KGDVXSMYYHIJBO-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 374.48, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: QZUJICHPSGQZMU-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 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=S)N(C(C(=O)O)C(C)C)C1=O
InChIKey: WZSFHXDLBDYXPF-USTLKGCXSA-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 361.49, ALogP 3.94, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)s1
InChIKey: QUBXBUGTXKSFAP-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 403.51, ALogP 4.59, HBA 7, HBD 1, PSA 101.26, QED 0.54
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C
InChIKey: UZVXLARVEUPDER-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.43, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: FAJJOOSPYDZYFS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.48, ALogP 4.88, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: IIANPBGWJARRKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.02, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIKey: KNNMQRKLCDJAEQ-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 361.85, ALogP 4.49, HBA 6, HBD 0, PSA 60.92, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
InChIKey: ZDVVDPVIAGPVID-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.29, ALogP 4.1, HBA 5, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1
InChIKey: GXPXUIAFGVWELY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.59, ALogP 4.27, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccco1
InChIKey: TYENMNXJLRIOAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.3, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCCC2
InChIKey: QICZRYGXNONABL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.47, ALogP 3.82, HBA 4, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(c2ccc(OC)cc2)=N1
InChIKey: XFBIQSWNRCJZLY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.28, ALogP 2.04, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIKey: GIYJWNPAJFHPEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CCC(=O)N1CCc2nc(-c3ccccc3)sc2C1
InChIKey: BGPYIQMUECNUIC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.37, ALogP 3.1, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OC
InChIKey: KNEFUOWBXSWAJV-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: FPUQPGSEJRDRMP-XYOKQWHBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.31, ALogP 2.58, HBA 6, HBD 2, PSA 120.95, QED 0.38
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)cc21
InChIKey: TVFWQQFKFQPBNK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 512.56, ALogP 2.7, HBA 7, HBD 2, PSA 104.11, QED 0.5
Compound (SMILES): CCn1c(=O)c(C(=O)NCCCO)c(O)c2ccccc21
InChIKey: WTPFOINBQXUSSF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 0.84, HBA 5, HBD 3, PSA 91.56, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: XAXBENLNYDCWPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.97, HBA 5, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): O=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1
InChIKey: ICJUDOGULDOXOU-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 317.41, ALogP 3.44, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cs1
InChIKey: AUPAVEPAGKAKTA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.57, ALogP 2.86, HBA 6, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-]
InChIKey: CWWALEMHFPAAPJ-PLNGDYQASA-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 248.28, ALogP 2.08, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: FJCGBIVYBXEJJO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.57, ALogP 2.67, HBA 6, HBD 1, PSA 81.06, QED 0.58
Compound (SMILES): Cc1nn(C)cc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: SGADSCLONRRFKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.36, ALogP 1.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1C
InChIKey: VPRJZSXSPJMNAC-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 443.53, ALogP 2.74, HBA 6, HBD 1, PSA 105.67, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1
InChIKey: GBPRVFZFHHLXPS-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 308.22, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIKey: OAARCEYNKNKGNM-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 423.33, ALogP 2.11, HBA 7, HBD 2, PSA 136.87, QED 0.36
Compound (SMILES): O=C(CSCCSCC(=O)c1ccco1)c1ccco1
InChIKey: VNTRTXAUZRIVGU-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 310.4, ALogP 3.4, HBA 6, HBD 0, PSA 60.42, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1OC
InChIKey: PICQMQGAWWXGCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.83, ALogP 2.96, HBA 8, HBD 2, PSA 125.38, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: ZHAYEDNBXJSTHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1
InChIKey: KOJXTANAHHYAPC-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 337.47, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): c1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1
InChIKey: BBNCIGXZCZUBPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.39, ALogP 3.01, HBA 6, HBD 1, PSA 55.21, QED 0.94
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: PSBPKTIQZQMQOP-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 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): CC1OC(O[C@H]2CC[C@]3(C)C4C=C[C@]56OC[C@@]7(CC[C@@H](C)[C@H](C)C75)[C@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O
InChIKey: RHHWBSQGVOHKJH-KYSJRHADSA-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 897.11, ALogP 1.12, HBA 16, HBD 9, PSA 246.68, QED 0.13
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1
InChIKey: QPQRWBABCUWYAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 56790 nM (pChEMBL 4.25)
Descriptors: MW 413.46, ALogP 1.75, HBA 8, HBD 3, PSA 118.37, QED 0.42
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)c1
InChIKey: JIZBEJOGJRECDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1ccc(OCCSc2nc(C)nc3ccccc23)cc1
InChIKey: RPGZZXUOBIAJNE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.42, ALogP 4.12, HBA 5, HBD 0, PSA 44.24, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)C2SC(NC3CCCCC3)=C(C(N)=O)C2=N)sc2c1CCCC2
InChIKey: AJRMZGJRUZQQIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.62, ALogP 3.11, HBA 8, HBD 4, PSA 134.37, QED 0.47
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIKey: RAPGOIJVMKPLQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.46, ALogP 4.57, HBA 6, HBD 0, PSA 66.12, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2F)o1
InChIKey: AWGIDWTUNPDTJE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)NCc1ccco1
InChIKey: MIZFYLTUIYNNTA-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.29, ALogP 1.32, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RPEANJSYOIYLSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.55, ALogP 4.59, HBA 6, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=Nc3ccc(F)cc3)CC2)cc1
InChIKey: SEQFNVVRDBYZSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.41, ALogP 3.47, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4nc(O)c(O)nc4c3)CC2)c1
InChIKey: MNNLNVIIHYYJSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.49, ALogP 2.17, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: OSDUWIFNRWRJRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.41, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: PHUGGZNWYMIDTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KVIJGHOCSOYHKK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 4.82, HBA 5, HBD 1, PSA 81.16, QED 0.55