lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1.Cl
InChIKey: NFYCISYNMHMSOK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.37, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CN=C(S)N(C)c1ccccc1
InChIKey: XOERABXRVAVTCE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 180.28, ALogP 2.04, HBA 1, HBD 1, PSA 15.6, QED 0.4
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: QPSIAEPAQYOOPE-WQRHYEAKSA-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 543.67, ALogP 2.26, HBA 10, HBD 1, PSA 113.32, QED 0.32
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(Br)o1
InChIKey: UZQDGKQGCUZNHO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.23, ALogP 4.48, HBA 2, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): CCCC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N
InChIKey: QOWYTCQJABJKBW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.56, ALogP 1.53, HBA 7, HBD 3, PSA 140.64, QED 0.58
Compound (SMILES): COc1ccc2oc(C(=O)N(C)CCOc3ccccc3)c(C)c2c1
InChIKey: WVQSFTPUTFDRHG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.39, ALogP 3.9, HBA 4, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: DHDSBNKKVGECOV-UDWIEESQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.42, ALogP 3.6, HBA 5, HBD 2, PSA 108.71, QED 0.47
Compound (SMILES): CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1
InChIKey: VUIAPOKLTRGWGO-UHFFFAOYSA-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 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.37, ALogP 3.77, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1
InChIKey: IIVYJJAHOZDXQQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.97, ALogP 3.96, HBA 7, HBD 1, PSA 97.72, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CO2
InChIKey: IEPDDINHAFIYLF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.32, ALogP 1.24, HBA 3, HBD 0, PSA 49.91, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1
InChIKey: KELCRVXJSAZVSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.43, ALogP 3.73, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CC(C)(C)CC(C)(C)C2)cc1OC
InChIKey: HABHMJWZKNFKIZ-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 445.6, ALogP 3.12, HBA 5, HBD 2, PSA 79.9, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)c2ccc(Cl)cc2)cc1
InChIKey: UIOOUZZICDASHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.72, ALogP 4.07, HBA 1, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIKey: LUYTZNCBPXVSHS-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 324.41, ALogP 4.63, HBA 5, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2
InChIKey: KLARLECYBZJKAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.5, ALogP 4.04, HBA 6, HBD 0, PSA 68.96, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CCc3ccccc3C2=O)cc1
InChIKey: YLOOPFVXPVWCAC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 2.92, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C
InChIKey: KYAAXZPXGXRKKK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCC4CCN(CC(C)C)C4)c3C2=O)CC1
InChIKey: JKIWFSPGYAUEPD-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 470.61, ALogP 2.97, HBA 5, HBD 1, PSA 82.19, QED 0.66
Compound (SMILES): O=C1C=C(N2CCN(C3=CC(=O)CCC3)CC2)CCC1
InChIKey: PQJOHZJQRVVVPS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.36, ALogP 1.88, HBA 4, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: KKZALQARLVYWIO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.31, ALogP 3.78, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc(O)cc1
InChIKey: LQCBGQDCRBYBMK-AATRIKPKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 192.17, ALogP 1.22, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)n1
InChIKey: DSGCEBIOJWMKCR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.32, ALogP 3.17, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): Cc1onc(COc2ccccc2O)c1Br
InChIKey: MENYNAYHHQPUFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.11, ALogP 3.03, HBA 4, HBD 1, PSA 55.49, QED 0.94
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1
InChIKey: MVSWUSKKSGYTRF-FNORWQNLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.45, ALogP 0.99, HBA 7, HBD 1, PSA 110.21, QED 0.54
Compound (SMILES): CCOC(=O)COc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: BZAQOWWLZDSWSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 3.35, HBA 6, HBD 0, PSA 74.45, QED 0.65
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1
InChIKey: YDEMTQMAWLEDQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.49, ALogP 2.62, HBA 5, HBD 1, PSA 79.53, QED 0.9
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1
InChIKey: BMWFDPQGQFDPHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.52, ALogP 3.51, HBA 9, HBD 1, PSA 98.42, QED 0.49
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/Nc1cccc(C(F)(F)F)c1
InChIKey: URXPUCKQUBJZFG-YRNVUSSQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.34, ALogP 2.41, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: CBGNQLGZLNOBEZ-VAWYXSNFSA-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 346.22, ALogP 4.66, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C(CSc1nccc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: QHXXZAPTAKUUBM-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 364.47, ALogP 3.07, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O
InChIKey: PCWVEYULDCMBMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.28, ALogP 0.31, HBA 6, HBD 3, PSA 96.93, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12
InChIKey: PDWAUIJCQOAYQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.45, ALogP 2.34, HBA 7, HBD 0, PSA 103.12, QED 0.36
Compound (SMILES): CCCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21
InChIKey: FHBULQOSMUGYEW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.39, ALogP 3.82, HBA 4, HBD 0, PSA 51.96, QED 0.51
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: RWUJKUKQJZJHGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.39, ALogP 2.98, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: HFZOTMNAZZMVFP-BQYQJAHWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.3, ALogP 3.31, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CN(c1ccccc1)C(c1ccc(F)cc1)c1nnnn1C1CCCC1
InChIKey: AKPJZWIVEBEZFM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.43, ALogP 4.15, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1cccc(Cl)c1
InChIKey: AHGMTMVXQPAUJV-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 353.6, ALogP 3.18, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC)cc1)C2=O
InChIKey: YKEOPPJEHCPWSI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.43, ALogP 2.7, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1
InChIKey: JKEPLTQSKAEDNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.47, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1
InChIKey: QVSVEVLRPNZISG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc32)c1
InChIKey: SBIZQOZXGANICG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.36, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): COC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: KURNLKVJZUVNAF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.21, ALogP 0.57, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)C2CC2)nc1
InChIKey: BXHLFPAOGXGCGQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.32, ALogP 2.56, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)OC2OC(=O)C(Cl)=C2N2CCOCC2)cc1
InChIKey: STEVGAKWFUYITK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.76, ALogP 1.82, HBA 6, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: UOMZPKYMWVUMCH-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 431.84, ALogP 4.69, HBA 7, HBD 2, PSA 106.07, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
InChIKey: HFELIFKFIXKQST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.56, ALogP 4.68, HBA 6, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1
InChIKey: AAROASKGPHUWKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 3.03, HBA 6, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12
InChIKey: NYDQXVJTUCEHOW-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 459.52, ALogP 2.18, HBA 7, HBD 2, PSA 118.06, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N1CCCC1
InChIKey: DPOARQRNHJTCHV-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 348.83, ALogP 3.51, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)o1
InChIKey: IUECBZZQBDMXOS-VOTSOKGWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 2.2, HBA 5, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1
InChIKey: GAYNRIHCCFXASI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 4.68, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(F)c1
InChIKey: SSFQMWIHCKSZIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.28, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1
InChIKey: OKWVXVZNZAVFBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.28, ALogP 2.88, HBA 5, HBD 2, PSA 87.76, QED 0.67
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: DKDPSSSGXHEHAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCO3)ccc2N2CCCCC2)cc1
InChIKey: MFPQUENWQGGQEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.57, ALogP 3.6, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIKey: XKWUXJUEOYZLKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C
InChIKey: YIYGLQRRSNSQOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.47, ALogP 3.58, HBA 6, HBD 1, PSA 83.22, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccc(Cl)c1
InChIKey: ZIADASSVEQFTPJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.89, ALogP 3.63, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1
InChIKey: SDHGBSYDYXYUND-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 409.43, ALogP 2.97, HBA 8, HBD 2, PSA 111.25, QED 0.48
Compound (SMILES): NC(=O)OCCSc1nnc(-c2cccc(C(N)=S)c2)o1
InChIKey: WEZMGBHYWLJVCJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.39, ALogP 1.56, HBA 7, HBD 2, PSA 117.26, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1
InChIKey: KZFKUAVFAZEFGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.38, ALogP 2.52, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cnn3c2C)c1
InChIKey: NZYJSZFRLWGWDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.6, ALogP 3.93, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): O=C(c1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: NPLYGIRPYYNAQH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.25, ALogP 2.36, HBA 5, HBD 0, PSA 68.88, QED 0.67
Compound (SMILES): CCN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21
InChIKey: KFGBUBWZEZNQET-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.45, ALogP 4.21, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1
InChIKey: FWGQFLOXKPFMKA-FMIVXFBMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 33860 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.74, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCC(OC)CC3)no2)c2ccccc12
InChIKey: PDPJEZFKQLNMMN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.44, ALogP 3.67, HBA 6, HBD 0, PSA 74.03, QED 0.63
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: RYDDTVTUABMJHU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.4, ALogP -0.31, HBA 8, HBD 1, PSA 99.56, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)cc1
InChIKey: XVWDYCAHQUAJMI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 508.01, ALogP 5.19, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1
InChIKey: ISICJZJHKFVIDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 1.92, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2ccc(Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: BZHCJWCXIVTOPX-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.36, ALogP 3.52, HBA 2, HBD 0, PSA 47.02, QED 0.41
Compound (SMILES): O=C(O)CCCNC(=O)c1cncc(O)c1
InChIKey: SLNRADBTOAQAHM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.22, ALogP 0.38, HBA 4, HBD 3, PSA 99.52, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC
InChIKey: KWZCQZIEEUHHSC-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 361.45, ALogP 3.46, HBA 7, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CN(CCC#N)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SWUCYXHWVXHDMP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.49, ALogP 0.57, HBA 6, HBD 1, PSA 102.74, QED 0.73
Compound (SMILES): Clc1ccc(Cn2cccn2)cn1
InChIKey: ZUVLFPKGXLUIKG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.64, ALogP 1.98, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1
InChIKey: QNIIHIRGXOEHSK-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 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCc4c[nH]c5ccccc45)ccc1c23
InChIKey: KCNJIHRCDSPARK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.51, ALogP 3.82, HBA 3, HBD 2, PSA 82.27, QED 0.5
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: FIIZROIASXUOFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.23, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(=O)O[C@@H]1[C@@]2(C)O[C@H]2CC[C@]23O[C@H]2[C@H](OC3=O)C2=C(C)C(=O)O[C@@]21O
InChIKey: SIFYXRSJHLDEIA-SIWZETMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.32, ALogP -0.51, HBA 9, HBD 1, PSA 124.19, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1cccs1)cn2C
InChIKey: WQCNDKSQERBOAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 33.06 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.56, ALogP 2.56, HBA 6, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): O=C(CSc1nc[nH]n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: UEUIUJADGMSKLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.46, ALogP 0.43, HBA 6, HBD 1, PSA 99.26, QED 0.77
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: GOYRIMSLTRVNGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.92, ALogP 3.99, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): OCC(Cl)CCl
InChIKey: ZXCYIJGIGSDJQQ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 128.99, ALogP 0.82, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Cl)nc2)n1
InChIKey: BOFMSSVMYZHIJJ-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 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
InChIKey: NFKOENQZYCIUKO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.89, ALogP 4.7, HBA 6, HBD 0, PSA 62.51, QED 0.47
Compound (SMILES): O=C(NCCNC(=O)C1CC2CCC1C2)C1CC2CCC1C2
InChIKey: QQLOJIMQTXJLTF-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 304.43, ALogP 2.09, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(F)cc1
InChIKey: FRKWHJNOUBRZFC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 334.15, ALogP 5.19, HBA 3, HBD 2, PSA 60.74, QED 0.62
Compound (SMILES): CN(C)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)NC1CCCCC1
InChIKey: UYTVGPHFLHDQLH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.56, ALogP 3.51, HBA 6, HBD 2, PSA 87.16, QED 0.68
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2nc1O
InChIKey: IMDBUTWSFLBRIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.59, ALogP 3.96, HBA 8, HBD 2, PSA 100.19, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OCc3ccccc3)sc2n1
InChIKey: WLDYKPLGGWVYEY-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 377.47, ALogP 5.45, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCCCCCCCN=C(S)NCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: FUFNTTHJOUVEAJ-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 299.53, ALogP 3.71, HBA 2, HBD 2, PSA 27.63, QED 0.28
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIKey: VKXWNYSSXXSXTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.35, ALogP 0.12, HBA 5, HBD 1, PSA 61.36, QED 0.84