lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: VQAXFCNJQLWNQU-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 412.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3
InChIKey: WNUSFJKCSANUJV-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 329.47, ALogP 3.77, HBA 4, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1
InChIKey: PWYSHXWZNMUGTR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.37, ALogP 0.1, HBA 6, HBD 1, PSA 116.21, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: LZLJERNWBYCFQV-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)c3ccncc3)cc2c1
InChIKey: YUMYPBDOPOHTHJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.35, ALogP 2.62, HBA 5, HBD 1, PSA 75.55, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YSMICCQDZMFHHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.39, ALogP 3.27, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cc2ccccc2o1
InChIKey: RSSQMAWUVUHHGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 3.18, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: GJKIJLYNNLIZAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 1.84, HBA 5, HBD 2, PSA 93.19, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Br)cc1
InChIKey: QOXYKTGEDLAAAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.29, ALogP 4.69, HBA 4, HBD 0, PSA 55.73, QED 0.67
Compound (SMILES): BrCCOCCOc1ccc2ccccc2c1
InChIKey: IGZPGSUGRAOKGD-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 295.18, ALogP 3.63, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl
InChIKey: GVGDOADEQOTDDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.79, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: RISPFKNYFJNVKZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 5256 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.34, ALogP 3.34, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C
InChIKey: MLDSGYHSDRVLMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.34, ALogP 3.9, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(CCNC1CCN(C)CC1)c1ccc(Cl)cc1
InChIKey: VGJCPUJNUJHWDU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 23076 nM (pChEMBL 4.639999866485596)
Descriptors: MW 308.9, ALogP 4.15, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: HXAALNHUNDFNAG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.14, ALogP 4.64, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: ASWWIJZCKSFRRK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.96, ALogP 3.58, HBA 7, HBD 0, PSA 113.72, QED 0.38
Compound (SMILES): COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: FJXQDALEFGWTSH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.36, ALogP 2.52, HBA 6, HBD 1, PSA 74.44, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl
InChIKey: LUGXKWLXOYRDIS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.22, ALogP 3.6, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: FORFOHRRYXEDIH-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.39, ALogP 3.55, HBA 7, HBD 1, PSA 132.45, QED 0.42
Compound (SMILES): O=C(O)COc1ccc2c(c1Cl)N=S=N2
InChIKey: JOKMZWMTODEYKE-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 244.66, ALogP 2.53, HBA 4, HBD 1, PSA 71.25, QED 0.9
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: PUMSRLHTCSLMOQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 442.56, ALogP 3.14, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1
InChIKey: IBVHXKJQCNGVCJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.3, ALogP 1.7, HBA 6, HBD 1, PSA 84.84, QED 0.9
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1
InChIKey: GVPYSZIDXTUNJI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.5, ALogP 6, HBA 5, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
InChIKey: CDZMIRVNZGJNPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.46, ALogP 4.19, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIKey: XTOPLOHUJLXIMT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 526.66, ALogP 4.27, HBA 8, HBD 2, PSA 113.77, QED 0.28
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: UNWYOYLJJQCVAD-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 579.67, ALogP 5.05, HBA 8, HBD 1, PSA 127.28, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1
InChIKey: GRFYNUQPYYLWMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): Fc1ccc(NCc2cccnc2)cc1F
InChIKey: KYIKZSQMMJDBML-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 220.22, ALogP 2.97, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cc1
InChIKey: QAKJTCYTRIBBRT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCS2)CCCC3
InChIKey: AJBRLCRKYLBRJD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.4, ALogP 2.83, HBA 5, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIKey: VSYJWVYICLCLAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.35, ALogP 1.17, HBA 7, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): COc1ccc(C2=NN(C(=N)S)C(c3ccco3)C2)cc1
InChIKey: CUKNPEMIZHTAPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.37, ALogP 3.3, HBA 4, HBD 2, PSA 61.82, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1
InChIKey: QEZRYBHEIIWPQS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1
InChIKey: WOVQBAKDGWRITN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.5, ALogP 5.54, HBA 3, HBD 1, PSA 55.38, QED 0.5
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIKey: RBXOMDTTWFHGND-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.48, ALogP 3.26, HBA 10, HBD 1, PSA 114.17, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCCN3CCOCC3)c(=O)c1n2C
InChIKey: AFIQKGQJDGBSIA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.43, ALogP 1.62, HBA 7, HBD 0, PSA 61.52, QED 0.7
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: DXYKMCNPCKYFHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.27, ALogP 3.42, HBA 4, HBD 2, PSA 74.58, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIKey: MHDKVONMFMIGCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 3.06, HBA 4, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: WQSIXHCBZBCEQL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.39, ALogP 1.64, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: CEEURQRLTSOCDH-UFWORHAWSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.46, ALogP 3.58, HBA 7, HBD 1, PSA 89.87, QED 0.63
Compound (SMILES): CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: IQGAOGMWSBUQIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Covalent irreversible inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: Ki = 40980 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: ZVJQBRXUVCZMRE-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.39, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(Oc2ccccc2)c2ccccc21
InChIKey: QGTKOIGMIQIIBA-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. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.28, ALogP 3.24, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LPPBUZPLSGDYOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.79, ALogP 4.68, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1
InChIKey: UOUHPWBPTRVDLO-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 391.56, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: RVWUTVFNUCNTII-ANYBSYGZSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 545.08, ALogP 4.67, HBA 5, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): O=C1C(=Cc2cccs2)C(=O)c2ccccc21
InChIKey: TWXXLVDSKBCTBT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 240.28, ALogP 3.21, HBA 3, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
InChIKey: CDVIOAVAALDJEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 3.82, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COc1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: JNEBTQNIVDFQBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.32, ALogP 4.49, HBA 5, HBD 0, PSA 57.38, QED 0.56
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Br)o1
InChIKey: GSHZCEGLIIHAPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.62, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: DRHWCFBAHZXJDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 4.12, HBA 7, HBD 2, PSA 88, QED 0.49
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCCCC3)C1.[Cl-]
InChIKey: OYMCMTBEXDWEKC-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.04, ALogP 5.83, HBA 3, HBD 0, PSA 35.11, QED 0.43
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(F)cc2)cc1
InChIKey: JDCHOZXTHQAWCS-NTCAYCPXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.45, ALogP 5.42, HBA 2, HBD 2, PSA 24.39, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C
InChIKey: FSONEGVTYUYFTM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.02, ALogP 5.17, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: DOCQSXZLQYAMIG-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 435.94, ALogP 5.38, HBA 4, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): CCCCc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: GFIYSLUWJLGDES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.89, ALogP 3.34, HBA 6, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: WZSRXRVGJUPXSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.16, ALogP 2.38, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): c1ccc2sc(NN=C3CCCC3)nc2c1
InChIKey: IPSWZQGHBLDAKY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 231.32, ALogP 3.64, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1cc2nc(S)nc(NCCC(C)C)c2cc1OC
InChIKey: YALOTVIHYAFCNM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.42, ALogP 3.39, HBA 6, HBD 2, PSA 56.27, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccncc1
InChIKey: LKXOPRJGYYWDEI-VOTSOKGWSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1
InChIKey: MFIYERXCKARFAC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 372.35, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: ZBVNZZFYPCFZNZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 345.36, ALogP -1.07, HBA 8, HBD 4, PSA 149.32, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: CKECVQYXPRUTPM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 19019 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.32, ALogP 2.6, HBA 7, HBD 3, PSA 109, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZHLDFJCYNCJBSW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 2.69, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): COc1ccccc1C1=NN=C(Nc2cccc(S(=O)(=O)N(C)C)c2)SC1
InChIKey: BQTYJWNGTJFGHA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.52, ALogP 2.86, HBA 7, HBD 1, PSA 83.36, QED 0.83
Compound (SMILES): C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIKey: XLLDXYINDPHTJG-CMDGGOBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 206.25, ALogP 2.39, HBA 3, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XWDWVAFPRIAFDI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463, ALogP 2.79, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): Cc1n[nH]c(C)c1N=Nc1cc(Cl)ccc1Cl
InChIKey: MFTCDLHOSXUWJT-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 269.14, ALogP 4.75, HBA 3, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)c(OC)c1
InChIKey: JVRULJDJPNCHCE-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 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): Brc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: ONUKEHKGPGJRRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.18, ALogP 3.69, HBA 5, HBD 1, PSA 55.88, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)Nc1ccccc1
InChIKey: YCSRTHAGBVGRFC-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 449.53, ALogP 3.77, HBA 7, HBD 1, PSA 86.24, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1
InChIKey: WHPVSPHJZFJDTM-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 301.78, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: JAHJAOWYZVTTLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.48, ALogP 4.14, HBA 7, HBD 2, PSA 122.93, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N
InChIKey: LIXHUQBBNZCTCB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.49, ALogP 2.82, HBA 9, HBD 2, PSA 119.67, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1
InChIKey: YLGYZZQFFUNCMT-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 355.87, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccccc1Oc1ccccc1
InChIKey: LPGGMRAUGFUFMF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: LDNIEKIKGYAISG-AHHXJRRUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 562.67, ALogP 4.93, HBA 5, HBD 2, PSA 114.09, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: RCTGQNOBUGGHNN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.32, ALogP 1.98, HBA 7, HBD 0, PSA 78.89, QED 0.69
Compound (SMILES): Nn1c(S)nnc1C1COc2ccccc2O1
InChIKey: SCESYRFXYMDSGI-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.28, ALogP 0.79, HBA 7, HBD 2, PSA 75.19, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1
InChIKey: XOKPVAFBMLWNSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.51, ALogP 4.17, HBA 8, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)c1ccccn1
InChIKey: HFRBKRDEDCCWBD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.21, ALogP 4.28, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccc(Cl)cc3)nc3ccccc3n12
InChIKey: NOSZMIRNIHHMSB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 380.78, ALogP 5.1, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1
InChIKey: BKZDAHHUBCFASF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.56, ALogP 4.21, HBA 7, HBD 1, PSA 114.63, QED 0.37
Compound (SMILES): CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O
InChIKey: SEIVEBIITHTAKR-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 411.93, ALogP 3.98, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Oc1ccc(/C=C/c2nc3ccccc3nc2O)cc1
InChIKey: SLFHCRHBMXIBPI-JXMROGBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 3.21, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1
InChIKey: JFXJPALAKOIIEH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.34, ALogP 2.88, HBA 6, HBD 0, PSA 78.51, QED 0.41
Compound (SMILES): CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: XCNTYAMCOLKFEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.53, ALogP 3.27, HBA 5, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)c1c(n2C)-c2n[nH]cc2CC1
InChIKey: OSDMCSZTEHKZDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.31, ALogP 2.98, HBA 2, HBD 1, PSA 33.61, QED 0.64
Compound (SMILES): C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: LMFUITGIIYZKAL-RBBKRZOGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.49, ALogP 3.27, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: PSHIFYCLUQGQFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.66, ALogP 4.35, HBA 5, HBD 2, PSA 77.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)n1
InChIKey: ZIOTUQFLUZEQIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3s2)CC1
InChIKey: DWEWVZQIDSYCKM-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 478.62, ALogP 4.22, HBA 7, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1
InChIKey: JGZINBVBVMZUGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.55, ALogP 5.04, HBA 6, HBD 0, PSA 57.01, QED 0.28