lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: BXRMPMUACRVJJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 3.94, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1
InChIKey: CSPKDLLEGKVEMG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): N=C1S/C(=C\c2ccco2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: DWHKQRPRTKFGKY-HPAZJXPTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.32, ALogP 3.06, HBA 6, HBD 1, PSA 75.76, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C
InChIKey: UWFYSQMTEOIJJG-KDUXJDSCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(CC(C)C)on3)n2)cc1
InChIKey: GKXPFFIFPJDXTL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.41, ALogP 3.68, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIKey: KDUJACDRNVZYBA-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 431.49, ALogP 3.43, HBA 5, HBD 0, PSA 71.97, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NMXSZDUTQGGQGY-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 323.35, ALogP 2.13, HBA 5, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChIKey: DCYOADKBABEMIQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O
InChIKey: YRRDWZGAEKXPDY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.53, ALogP 4.24, HBA 7, HBD 0, PSA 51.96, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21
InChIKey: PCYOICASRCTHMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.61, ALogP 5.9, HBA 8, HBD 0, PSA 77.05, QED 0.27
Compound (SMILES): COc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc(OC)c1O
InChIKey: IUPGIWDYFGKKFV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 414.55, ALogP 2.91, HBA 6, HBD 2, PSA 65.4, QED 0.62
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O
InChIKey: SDSUWSPCHAFZNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccccc1
InChIKey: RQUFEIGQKKAODE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.26, ALogP 2.31, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
InChIKey: YTHPYZAUZRMLDM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 361.33, ALogP 0.34, HBA 6, HBD 3, PSA 148.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1)c1ccccc1
InChIKey: CSCMZLZYBBADLD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.91, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): Cc1ccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1C
InChIKey: VJQVXGBENFPNHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIKey: GFIKCKAEERGLQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.51, ALogP 3.36, HBA 9, HBD 1, PSA 117.96, QED 0.56
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2
InChIKey: MTSMKSFUJHAEJI-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 264.37, ALogP 2.99, HBA 2, HBD 1, PSA 28.78, QED 0.86
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIKey: KPDUCDBYAKSFJC-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 257.75, ALogP 2.35, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c(OC)c1
InChIKey: UOZPFNQXMXADLU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1
InChIKey: BVDLZPMYJKYNLU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.23, ALogP 5.44, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: FJHOCYUVDGJCBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.57, ALogP 5.05, HBA 8, HBD 1, PSA 81.41, QED 0.36
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: XSAWOTAVTZGDIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.48, ALogP -0.05, HBA 7, HBD 1, PSA 115.39, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccco2)cn1
InChIKey: MOJCAEZDVJTTAW-AATRIKPKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 1, PSA 64.36, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: FNSODDISKYZMNY-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.39, ALogP 3.15, HBA 6, HBD 1, PSA 83.09, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIKey: ZLJGCTZTGNZTKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.41, ALogP 3.78, HBA 6, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): Fc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)cc1
InChIKey: WZQXNMZEEBQFEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 3.49, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=C/N1CCCCC1
InChIKey: ITRRGNBLUOEBKF-OWBHPGMISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.32, ALogP 2.95, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1
InChIKey: STMMMTLOMTZTRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.96, ALogP 3.39, HBA 5, HBD 1, PSA 80.64, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1
InChIKey: YKUISWUAQBDQKG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.39, ALogP 4.65, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): Cc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1
InChIKey: SSFKUZHZUUNSBA-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 295.37, ALogP 3.1, HBA 6, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: IYSRGUYQTULGAK-VQHVLOKHSA-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 411.8, ALogP 4.75, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: FDWSENHMQFUMSX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 503.58, ALogP 4.39, HBA 7, HBD 2, PSA 108.85, QED 0.17
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIKey: OLHDRAYPSCQHFK-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 433.33, ALogP 5, HBA 6, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: LGNQWWNHKHRIAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-ACCUITESSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): CC1(C#CC[N+]2(C)CCCCC2)CCC2C(O1)c1ccccc1OC2(C)C.[I-]
InChIKey: HIRANMDHHYDLKB-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.54, ALogP 4.72, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCCC3)c1
InChIKey: UFEXROJJRYHCGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.52, ALogP 4.29, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIKey: QHECSFUCXPSZBJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 2.97, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1
InChIKey: BVSQAVPIRWSWLO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.87, ALogP 3.95, HBA 6, HBD 0, PSA 60.89, QED 0.47
Compound (SMILES): Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C
InChIKey: JRCPHPWWKOONND-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.82, ALogP 4.46, HBA 2, HBD 2, PSA 46.06, QED 0.73
Compound (SMILES): COc1ccc(NC(S)=Nc2ccccc2)cc1
InChIKey: JMKRMQGOPWYOGL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.35, ALogP 3.72, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1
InChIKey: GZIJERBGZJUSKF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.53, ALogP 5.82, HBA 6, HBD 2, PSA 76.39, QED 0.38
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: DOLRSKODGZOLBF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.94, ALogP 3.94, HBA 6, HBD 1, PSA 75.52, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)N2c3ccccc3Sc3ccccc32)cc(C(=O)OC)c1
InChIKey: KANDLTWEIDLRCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.47, ALogP 5.09, HBA 6, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)c1
InChIKey: WULNTJHOWRFMJX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 3.92, HBA 6, HBD 0, PSA 65.8, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\OC(=O)c3c(OC)cccc32)cc1OC
InChIKey: PXQRIFQWIIJYJG-DHDCSXOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.38, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(Cl)s3)o2)C1
InChIKey: RBNZTCQQYDIQKV-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 371.92, ALogP 4.05, HBA 6, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1
InChIKey: LRWAVORMMHYDFC-WUXMJOGZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 4.72, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: IOPGXSXLWGSTSZ-CMDGGOBGSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2576 nM (pChEMBL 5.590000152587891)
Descriptors: MW 282.73, ALogP 4.11, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c3ccccc23)CC1
InChIKey: UGBDKDBCNPSRKB-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 392.48, ALogP 2.7, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: ZPQNUWCYVYGHKK-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 341.5, ALogP 4.1, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): Cc1ccsc1C1C2=C(O)CC(C)(C)CC2=Nc2ncnn21
InChIKey: IWCYADZXIHZNAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.96, HBA 6, HBD 1, PSA 63.3, QED 0.87
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(C(C)C)s2)cn1
InChIKey: ZVQQEKYPCGZFJW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.33, ALogP 2.01, HBA 6, HBD 1, PSA 80.66, QED 0.92
Compound (SMILES): CC(C)CCNc1nc2c(c(=O)n(Cc3cccc(F)c3)c(=O)n2C)n1C
InChIKey: WULKDWNNAIQYQL-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 373.43, ALogP 2.08, HBA 7, HBD 1, PSA 73.85, QED 0.72
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
InChIKey: PFPMAHZMBVJWLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.57, ALogP 5.32, HBA 8, HBD 2, PSA 85.37, QED 0.55
Compound (SMILES): Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1
InChIKey: OJDODSHGHIABNJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.47, ALogP 4.25, HBA 6, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12
InChIKey: AZKXTCLZMLPGQU-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 302.38, ALogP 4.2, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1OC
InChIKey: JIPMLKPLJQQBCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.94, ALogP 5.34, HBA 6, HBD 1, PSA 60.68, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2OC)cc1
InChIKey: JZVNPHAEVHMMIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.[I-]
InChIKey: HRLPGBDVFSKHBF-OBBOLZQKSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.45, ALogP 4.97, HBA 1, HBD 0, PSA 3.88, QED 0.69
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1
InChIKey: LFFLCFDLZGJMTJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.45, ALogP 3.67, HBA 5, HBD 0, PSA 58.97, QED 0.75
Compound (SMILES): Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)c2n[nH]c(S)n2)cc1
InChIKey: ZREMEUTVPLLHAI-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.45, ALogP 3.64, HBA 4, HBD 3, PSA 70.67, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2c1[nH]c1ccccc21
InChIKey: URYCQYQNCZJJIW-JLHYYAGUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: STWRMAPKTFPYMC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.49, ALogP 5.47, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: QEDWLCRNRXCASG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 404.29, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: MZZYHZSXZOWOGU-ODJOWLHGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 429.51, ALogP 4.41, HBA 6, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O
InChIKey: YYQLEVUVEAKBKB-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.25, ALogP 2.04, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: GWGXKLPOBVUBID-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 400.49, ALogP 3.15, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: XVYCXFCRBQNQEV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.47, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cn1c(SCc2cnc(-c3ccccc3)s2)nnc1C1COc2ccccc2O1
InChIKey: DPJAHZOGWFLFRF-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 422.54, ALogP 4.74, HBA 8, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): COc1cc(CN(C)Cc2ccccc2)cc(OC)c1O
InChIKey: GJDUWIZZYNPHPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.36, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: AQXXZDYPVDOQEE-MXDQRGINSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1
InChIKey: ZQXJYENAFIFUPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.28, ALogP 3.51, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2
InChIKey: ACJJLTJHFPFIQK-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 344.36, ALogP 3.51, HBA 5, HBD 0, PSA 62.98, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIKey: NGHIXHSWJOSUST-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.6, ALogP 5.04, HBA 7, HBD 1, PSA 94.05, QED 0.16
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIKey: XYUFHTNTCRZDMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.58, ALogP 5.26, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)n1
InChIKey: BASVKEFBLMNVRK-MOSHPQCFSA-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 523.6, ALogP 3.57, HBA 8, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): O=C(NNC1=Nc2cccc3cccc1c23)c1ccc(Br)cc1
InChIKey: YEGFDPRPLRNQKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.22, ALogP 3.93, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: KEOHUBWCCPBWQV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 2.87, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: AZGCEXRLQKZFHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.49, ALogP 3.97, HBA 7, HBD 0, PSA 81.23, QED 0.33
Compound (SMILES): Cc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: ZVFVQGJMFAKUDH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.35, ALogP 4.03, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC
InChIKey: ZELMMSPIUCEQGT-ONNFQVAWSA-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 433.55, ALogP 4.94, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): COc1ccccc1COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21
InChIKey: ZXQOAWDZTGKWOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.36, ALogP 2.53, HBA 6, HBD 0, PSA 80.54, QED 0.4
Compound (SMILES): CCC(=O)NC(/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YACQKMUQBPGLOY-ZHACJKMWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.4, ALogP 4.13, HBA 5, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NC(S)=NC3c2ccc(OC)cc2)cc1
InChIKey: GOZPBMCCEGQPIM-SAPNQHFASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.52, ALogP 5.37, HBA 4, HBD 1, PSA 43.18, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1
InChIKey: SPGGGKNPDWVLRC-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)cs1
InChIKey: HKBWMXIGJSJCKW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: AASRCBKEVNIKNS-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 4.71, HBA 2, HBD 0, PSA 40.86, QED 0.65
Compound (SMILES): Cc1ccc(OC(=O)c2oc3ccc(F)cc3c2C)c(C)c1
InChIKey: CFORGGNEEFJNKU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.31, ALogP 4.72, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2cccs2)n1
InChIKey: IWFMLHWJNFNFCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.35, ALogP 3.61, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ccc4c(c3)OCCO4)nc(=O)n1CC2
InChIKey: WWKSEVPLFNRBCW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.43, ALogP 3, HBA 8, HBD 1, PSA 83.84, QED 0.71