lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccccc1)CCC3
InChIKey: OEVMGUYEFFRJOC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.5, ALogP 2.76, HBA 8, HBD 0, PSA 78.37, QED 0.43
Compound (SMILES): c1cc(CSc2ncnc3[nH]cnc23)ccn1
InChIKey: RRVUXHSNKGVUPF-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 243.29, ALogP 2.04, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c1
InChIKey: RXLWAQRLBQTZTK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.47, ALogP 4.53, HBA 5, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)cc1
InChIKey: CDYOBRYYUHQOQI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.33, ALogP 3.4, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCOc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OCC
InChIKey: UXKCQWZFZDBUQG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.43, ALogP 3.14, HBA 6, HBD 4, PSA 116.28, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.Cl
InChIKey: BLNMMSAFWPTARQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 1.92, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1
InChIKey: RGPVISBQWQXVRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.01, ALogP 6.53, HBA 7, HBD 0, PSA 68.46, QED 0.28
Compound (SMILES): COc1cccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(=O)O
InChIKey: MBUJIFJITNLOBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 2.26, HBA 5, HBD 2, PSA 62.83, QED 0.8
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XSMCDOBYRQPNPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.78, ALogP 3.82, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1
InChIKey: JTJRAVGOIVSUDT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.62, ALogP 3.09, HBA 11, HBD 1, PSA 133.03, QED 0.28
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(-c3ccc(O)cc3)c3cc(OC)c(OC)cc3c12
InChIKey: KUFCUTBKPBYUMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 5.53, HBA 6, HBD 1, PSA 69.4, QED 0.4
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C
InChIKey: DUUCAQFEIQKUDC-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 301.39, ALogP 3.52, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NCc1ccccc1
InChIKey: KXFWFGCNDQHKRZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.19, ALogP 3.31, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: VUNVAXMTZLBMCP-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 370.41, ALogP 2.43, HBA 5, HBD 1, PSA 77.1, QED 0.87
Compound (SMILES): O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1
InChIKey: ISEKSXKHQRZFJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 38350 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.3, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC
InChIKey: OIGAHDLOWDEUNQ-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 337.45, ALogP 3.05, HBA 4, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
InChIKey: ZRURCULELYTRNR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.2, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2nc[nH]n2)s1
InChIKey: QASQSLWSJCDMNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 1.51, HBA 7, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): C#CCOC(=O)CCCC(=O)NCCCCCCCC
InChIKey: XQPYOEPCKGVDOK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.4, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C
InChIKey: UHNXXLDZSCCVIU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 25860 nM (pChEMBL 4.590000152587891)
Descriptors: MW 314.3, ALogP 1.6, HBA 7, HBD 1, PSA 106.24, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5c(Cl)cccc5Cl)c4C)c3n2)cc1
InChIKey: RBXZPMBTSDWVKH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.42, ALogP 7.06, HBA 6, HBD 1, PSA 77.11, QED 0.24
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: ZDWRAQZVTDDZSK-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 409.49, ALogP 2.36, HBA 7, HBD 1, PSA 105.67, QED 0.73
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: FCQGKXQHOMXLGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.58, ALogP 4.35, HBA 5, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(Br)s1
InChIKey: ILVIMEUBNIVPDS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.21, ALogP 3.43, HBA 5, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): O=Cc1cn(Cc2ccccc2F)c2ccccc12
InChIKey: BIXFNGJGIDLTPF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.28, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Fc1ccccc1/C=C1\CCCC2=C1Nc1ncnn1C2c1ccccc1F
InChIKey: UBGFSLMNOIUZOA-NTCAYCPXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NTMJZPOGRHQRGY-OUKQBFOZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.33, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: DNXHGPIBAIPAOW-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 545.66, ALogP 4.54, HBA 5, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LPRMLAGVDUGSGE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 452.6, ALogP 2.33, HBA 8, HBD 0, PSA 68.3, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: PLFSWPDJKQUKTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.42, ALogP 2.97, HBA 4, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIKey: NZVJVAWTCRDXPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.87, ALogP 6.92, HBA 5, HBD 2, PSA 84.5, QED 0.28
Compound (SMILES): COc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: JXRWPAKVXWPGCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.32, ALogP 3.33, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): C[C@@H](C(N)=O)n1c(=O)n(Cc2ccccc2)c(=O)n(-c2ccccc2)c1=O
InChIKey: JPTPKLIHACSZAB-ZDUSSCGKSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 0.26, HBA 7, HBD 1, PSA 109.09, QED 0.7
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: VSFNWHWTXFKKHV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.35, ALogP 3, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIKey: PKTGKLOKBFPMMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.78, ALogP 2.43, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1S2.Cl
InChIKey: BQKFRCBBILESPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.49, ALogP 4.34, HBA 5, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCCC1
InChIKey: QPNHHNYEADMPRC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.5, ALogP 2.97, HBA 4, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-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 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1
InChIKey: IZEHQQMPYUUWNU-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 338.44, ALogP 3.64, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: XLRVVZDBRMYVCU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.41, ALogP 2.28, HBA 6, HBD 1, PSA 105.02, QED 0.57
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc(Cl)c1
InChIKey: UTFFJKXSBHGNHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: ZEROMTHBTCDVRV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 366.46, ALogP 3.35, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: JWSLBKYHAJZLFW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.51, ALogP 3.27, HBA 6, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccnc1
InChIKey: XYRDIWDOQWEVRC-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 278.32, ALogP 3.57, HBA 6, HBD 1, PSA 81.45, QED 0.74
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccn1)c1ccccc1
InChIKey: HXNWDPAZQILIRT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 301.35, ALogP 3.26, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COc1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: PFSUACWLKPYCKE-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: WJPVTNJDDFIBKU-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 245.33, ALogP 2.3, HBA 4, HBD 1, PSA 38.96, QED 0.9
Compound (SMILES): C=C1c2cc(C)ccc2NC(=O)N1c1ccc(C)cc1
InChIKey: UPTBRUAMGQXASI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.33, ALogP 4.33, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2OC)S(C)(=O)=O)cc1
InChIKey: SVSYYZLFVCNHFC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.92, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(=O)n(Cc5cccs5)ccc4nc3C)CC2)c1
InChIKey: LOXPZHNULKAODC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP 4.39, HBA 6, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: ADDPCZOHELRRFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.88, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1
InChIKey: NMELQZWWKSGNJV-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 479.4, ALogP 3.18, HBA 7, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): CCOc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC
InChIKey: YXRKUSJZEYGAGR-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.45, ALogP 2.5, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C1CCCN1CCCN=C(S)Nc1ccc(F)cc1
InChIKey: MDNVYEZBLDNTRF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 2.54, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): COc1ccc(NC2=NCC(C)S2)cc1
InChIKey: QKRSEPBFXYHLIO-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 222.31, ALogP 2.6, HBA 4, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): O=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: FFZKVCFIPQKAME-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.35, ALogP 3.07, HBA 7, HBD 0, PSA 74.45, QED 0.86
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: SXXAYTQHQZVLNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.4, ALogP 4.61, HBA 6, HBD 2, PSA 123.71, QED 0.33
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: DBZJHEYHUYZQMI-SBJBRADRSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.59, ALogP 6.06, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
InChIKey: ATYLRBXENHNROH-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.37, ALogP 4.82, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccc(C)c(Cl)c2)cc1OC
InChIKey: FAVNEIQETLCCMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.94, ALogP 5.42, HBA 3, HBD 1, PSA 34.06, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(c2cccnc2)c2ccc3cccnc3c2O)CC1
InChIKey: GGKDGGOBULIRBB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 31998 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 3.2, HBA 6, HBD 1, PSA 78.79, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2
InChIKey: HFZHCRSGBQYXEZ-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 352.16, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCC(C)CC2)c2c(C)cccc2n1C
InChIKey: RSCYDSHITZLEJV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.45, ALogP 2.94, HBA 5, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: AYZFJCSPILFTJX-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 444.47, ALogP 2.56, HBA 8, HBD 2, PSA 151.72, QED 0.52
Compound (SMILES): OCCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
InChIKey: GVBLUSJBGMVMJC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 362.41, ALogP 4, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: YAZZRSRSFPKDSY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.37, ALogP 4.18, HBA 6, HBD 0, PSA 73.93, QED 0.55
Compound (SMILES): CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1cccs1
InChIKey: ZVDPLODPIWLJHP-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 340.81, ALogP 2.93, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(O)n2)c1
InChIKey: HAFOBAXRRRLFRS-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 334.4, ALogP 3.17, HBA 7, HBD 2, PSA 92.54, QED 0.48
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2ccc(C)nc21
InChIKey: FKSIUVAWMIFHPV-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 421.46, ALogP 2.6, HBA 7, HBD 0, PSA 101.58, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1
InChIKey: HCUROIFXIUBKPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.35, ALogP 1.13, HBA 5, HBD 1, PSA 96.69, QED 0.88
Compound (SMILES): COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]
InChIKey: KWORUUGOSLYAGD-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 345.42, ALogP 2.9, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): CCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIKey: XLJUUZHOKWQRSN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.45, ALogP 2.93, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: YPQKEFQLOKWPOZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.48, ALogP 2.61, HBA 6, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1
InChIKey: IILKGOLIBHQGOP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.53, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCOCC3)ncc21
InChIKey: GZIPKUFZADQXBS-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 343.81, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.84
Compound (SMILES): O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NC(=O)NCc1ccccc1
InChIKey: HRXOACKGWPXDDS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 405.24, ALogP 3.34, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)C(C)(C)C.Cl
InChIKey: ZTQKUAWFTSGSRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.46, ALogP 4.79, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: KKSYXUAEBWBHOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.38, ALogP 2.08, HBA 7, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3
InChIKey: FAKWOJJTOHTNKY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.47, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CCc1ccccc1
InChIKey: MRHYPLORPSPYDS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.42, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1Cl)OCCN2C
InChIKey: ZFLLGOOUKTYVNU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 366.87, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: MSHSTASJAVGPLT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.5, ALogP 5.7, HBA 4, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(CNC(C)=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: UIAGJUDCEUWGBC-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4578 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.48, ALogP 2.42, HBA 6, HBD 1, PSA 63.27, QED 0.81
Compound (SMILES): Cc1ccsc1/C=C1\SC(N2CCOCC2)=NC1=O
InChIKey: KZNUVOHTMZRUNU-FLIBITNWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.4, ALogP 2.36, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: QSZIYNKGEUXAHS-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 221.28, ALogP 2.16, HBA 4, HBD 2, PSA 50.8, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: BBNUVMRGEZMXFT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 388.42, ALogP 0.77, HBA 6, HBD 1, PSA 104.71, QED 0.81
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: AORYCGGIRVRJDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.41, ALogP 2.5, HBA 6, HBD 1, PSA 102.01, QED 0.6
Compound (SMILES): CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1
InChIKey: NLPZWPPSDTUKAJ-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 264.35, ALogP 1.58, HBA 5, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC
InChIKey: ZRUNELAMTAVAFY-DJJSMGCDSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.56, ALogP 4.64, HBA 6, HBD 0, PSA 66.35, QED 0.19
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: SYJMHCUVKJCQLT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.85, ALogP 4.05, HBA 9, HBD 2, PSA 99.65, QED 0.56
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1
InChIKey: WDXDBHDBQZPNAW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: DUCPTHPSRONHLJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.56, ALogP 4.34, HBA 6, HBD 0, PSA 70.63, QED 0.62
Compound (SMILES): Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: DOQFHXQSFNOXOF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.61, ALogP 5.57, HBA 7, HBD 2, PSA 127.08, QED 0.3