lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: DIWSJLNZNUDKKR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.67, ALogP 3.17, HBA 7, HBD 0, PSA 92.16, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1
InChIKey: SPUAEBFDUKMSCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.59, ALogP 2.5, HBA 6, HBD 0, PSA 96.46, QED 0.57
Compound (SMILES): Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C
InChIKey: OESLHLFNVTUXKS-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.29, ALogP 1.3, HBA 7, HBD 1, PSA 98.9, QED 0.68
Compound (SMILES): Cc1cccc(-c2ncc(CN3CCCC(CO)(Cc4cccc(Cl)c4)C3)cn2)c1
InChIKey: CQARXOVJXPWBMN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.97, ALogP 4.92, HBA 4, HBD 1, PSA 49.25, QED 0.61
Compound (SMILES): COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC
InChIKey: CRXCHEDZFDDCMS-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 454.25, ALogP 6.69, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): Sc1nc2ccccc2n2c(S)nnc12
InChIKey: FYTBEPMFYXFJKF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 234.31, ALogP 1.85, HBA 6, HBD 2, PSA 43.08, QED 0.58
Compound (SMILES): O=C1CCCCC1C(Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: OIDUARCVRKPECP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.83, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIKey: JVLLLIIRUKOZOH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.43, ALogP 2.14, HBA 7, HBD 2, PSA 82.47, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCCC(C)C1
InChIKey: HRONMLVWNQBISY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.42, ALogP 2.42, HBA 5, HBD 0, PSA 56.47, QED 0.81
Compound (SMILES): CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: XRTAWJHHBGVNEE-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 463.65, ALogP 5.04, HBA 8, HBD 1, PSA 77.25, QED 0.3
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1
InChIKey: XGWYJHQRZQXMAE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.87, ALogP 3.51, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): Oc1nc2cc(NCc3ccccc3OCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: KUUBTULWGFUPBI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.85, ALogP 5.11, HBA 4, HBD 3, PSA 70.17, QED 0.43
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1
InChIKey: PKDQPZHGBXEAQY-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 446.02, ALogP 4.91, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WDGRRSKCZAYKKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: VTQZLOQHRKROSM-NVXWUHKLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.53, ALogP 2.77, HBA 5, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(C(O)CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: DNNKUNFJTQURAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.03, HBA 4, HBD 2, PSA 51.73, QED 0.74
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O
InChIKey: DDVFFNMGMVANQJ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.28, ALogP 2.78, HBA 4, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIKey: XCDNQJNJCJJQEC-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 230.34, ALogP 3.27, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCCCN1CCCC1
InChIKey: MKTUEWXAISMWKC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.44, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Sc1nnc(C2CC2c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: LYPXCTPZMMXXAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.29, ALogP 5.13, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
InChIKey: YKXCYUDCQLWMOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.82, ALogP 4.23, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: SGOAUMAQWXSKPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: ITSBZBAAEDRNAC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.37, ALogP 4.94, HBA 5, HBD 1, PSA 52.86, QED 0.57
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(Br)cc3)nc2S)cc1
InChIKey: WIEKBNFYBICVEG-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 361.26, ALogP 4.6, HBA 4, HBD 1, PSA 27.05, QED 0.69
Compound (SMILES): COc1ccnc(Oc2ccc(C)cc2C)c1C#N
InChIKey: PDLPAEOCLUOJDT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.29, ALogP 3.37, HBA 4, HBD 0, PSA 55.14, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1
InChIKey: BUAHBIAKRIDOHI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1
InChIKey: ZGFBTOFQEKGCTM-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 400.06, ALogP 5.38, HBA 4, HBD 0, PSA 48.15, QED 0.59
Compound (SMILES): COc1ccc(C2=CC(c3ccc(F)cc3)n3nnnc3N2)cc1
InChIKey: MPSOFWMETBHWSQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.33, ALogP 2.88, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)C(=O)c2cccs2)cc1
InChIKey: IZFWEXMNRALCQQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.47, ALogP 5.16, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1cccc2cccnc12
InChIKey: GHHDGOWHHDYBAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.3, ALogP 2.42, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CC(C)Cn1c(O)cc(=O)nc1SCC(=O)NC1CCCc2ccccc21
InChIKey: YWYSINNSQYVVPP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.51, ALogP 2.89, HBA 6, HBD 2, PSA 84.22, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: HDIJRVYDEWPSBE-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 372.47, ALogP 4.44, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3CN(C)C)nc3ccccc23)c(OC)c1
InChIKey: ZJQQLWSTQJUERH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): Nc1ccc2oc(-c3cccc4ccccc34)nc2c1
InChIKey: NCQQMVULPNMPEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 4.23, HBA 3, HBD 1, PSA 52.05, QED 0.52
Compound (SMILES): CCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N
InChIKey: TZMPQQGAEGSKMO-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 395.44, ALogP 2.35, HBA 10, HBD 1, PSA 122.74, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1
InChIKey: YKAFBQRMJLHRNK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 74.83, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIKey: OQQCEJZJBGRXMD-GDNBJRDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.39, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccccc1N=C(N)Nc1nc(O)cc(C(F)(F)F)n1
InChIKey: XPBUUPJVSVUKQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.27, ALogP 2.27, HBA 5, HBD 3, PSA 105.65, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: IQDOVHXGXXVXLW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.45, ALogP 1.61, HBA 7, HBD 2, PSA 123.42, QED 0.52
Compound (SMILES): COCc1n[nH]c2c1C(c1ccccc1OC)C(C#N)=C(N)O2
InChIKey: NSVUTDRGIZQVRW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36490 nM (pChEMBL 4.440000057220459)
Descriptors: MW 312.33, ALogP 1.78, HBA 6, HBD 2, PSA 106.18, QED 0.89
Compound (SMILES): Cc1csc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZQNBHCCCWOPFRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 2.11, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: UNPLEVIDJAECMC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 506.7, ALogP 2.25, HBA 8, HBD 0, PSA 91.64, QED 0.53
Compound (SMILES): COCCN=C(S)Nc1ccccc1Cc1ccccc1
InChIKey: USHUKBHRSMQVKO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.43, ALogP 3.62, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cc1c(O)ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c1O
InChIKey: JXHPEVKZXHUCST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.29, ALogP 1.89, HBA 5, HBD 2, PSA 94.91, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)C1
InChIKey: VCOLOLNVBBVUIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 501.05, ALogP 3.44, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2C(N)=O)C1
InChIKey: SSUOGOIICPVMOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.91, ALogP 3.33, HBA 6, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: WPPQCGYTXQLEKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.39, ALogP 3.63, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): CCc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1
InChIKey: QZPQHLSEBQWYAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.43, ALogP 3.21, HBA 6, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1OC
InChIKey: NZMIFPMJFMWVLN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: VOECGSZDDVHXTQ-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 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N
InChIKey: JXYJAMSDODKMJH-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 345.47, ALogP 3.83, HBA 6, HBD 1, PSA 78.1, QED 0.5
Compound (SMILES): COc1c(O)nc2ccccc2c1N
InChIKey: DNCVUWHEFAUUOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.2, ALogP 1.53, HBA 4, HBD 2, PSA 68.37, QED 0.72
Compound (SMILES): CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1
InChIKey: MRVOLROFARYWNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.3, ALogP 1.86, HBA 7, HBD 0, PSA 85.01, QED 0.73
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1
InChIKey: XZMIXWYSAYXQPU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): CCOc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIKey: WXMVTXZCGZUYMA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.56, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: GEXQSVJTIOAQTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.71, ALogP 3.54, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIKey: WWNHSUWRGQPVLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.34, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
InChIKey: OQEFVYJWPPDBGS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.41, ALogP 2.91, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: FYVOLBKHJNCECQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.57, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1
InChIKey: KSURVSRNDFRWGM-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 360.42, ALogP 3.36, HBA 6, HBD 0, PSA 61.94, QED 0.53
Compound (SMILES): CC1CCN(C(C)C(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: QQIQLTFYGFCSGF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1Cl
InChIKey: MNEDLYCZFZBYAF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.84, ALogP 5.7, HBA 2, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1
InChIKey: LBJFXIBNNRPDFW-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 365.43, ALogP 3.94, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cl.c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3ccccc23)cc1
InChIKey: LMKQKGSROVKPDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.54, ALogP 4.56, HBA 5, HBD 1, PSA 44.29, QED 0.51
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2)N=C(S)N1C
InChIKey: RLSOWXJJZQEWFN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.42, ALogP 3.18, HBA 4, HBD 1, PSA 41.9, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3C2c2cccc(O)c2)cc1
InChIKey: PMQLVWLSAHBGMC-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 469.5, ALogP 4.72, HBA 6, HBD 2, PSA 104.75, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: BCNPFDVOGKEMCX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 541.53, ALogP 4.23, HBA 8, HBD 1, PSA 90.1, QED 0.38
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1
InChIKey: XYLYMKRFLDNOMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.85, ALogP 4.65, HBA 6, HBD 1, PSA 55.21, QED 0.65
Compound (SMILES): COc1cccc2oc3cc(-c4ccc5[nH]ccc5c4)ccc3c(=O)c12
InChIKey: SMFRTESAWGAGAJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.37, ALogP 5.1, HBA 3, HBD 1, PSA 55.23, QED 0.45
Compound (SMILES): COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: XFARBEKZRYUVSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 3.86, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)N(C)Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: IWXYMMAIXMCIEB-GICXQBJFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.6, ALogP 5.29, HBA 5, HBD 1, PSA 84.94, QED 0.3
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C12NNc1ccccc1O2
InChIKey: VNYMEPQAFKNDRQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.26, ALogP 1.71, HBA 6, HBD 3, PSA 105.53, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(N3CCOCC3)c2)cc1OC
InChIKey: XFMLGKLJTUWRNQ-VQHVLOKHSA-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 368.43, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F
InChIKey: LXTKQRJZROGECH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.28, ALogP 4.55, HBA 2, HBD 1, PSA 28.68, QED 0.33
Compound (SMILES): CN(C)N=C(S)Nc1ccc(Cl)cc1
InChIKey: ZYHHQFNYHPRVQG-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 229.74, ALogP 2.51, HBA 2, HBD 2, PSA 27.63, QED 0.35
Compound (SMILES): COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIKey: HAPYCPBOHKGGGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.91, ALogP 5.89, HBA 5, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: SCBSGIJTVYKBMG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.39, ALogP 2.94, HBA 9, HBD 0, PSA 108.44, QED 0.34
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1
InChIKey: GKGNRAJRZOKCAF-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 439.49, ALogP 2.82, HBA 6, HBD 1, PSA 97.71, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: RVWRXDXXOXHTEZ-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  8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.27, ALogP 4.89, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1F
InChIKey: SFJFBMOBMSVQNV-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 510.47, ALogP 4.22, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1
InChIKey: LZPBQQIJFBFTPN-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 348.45, ALogP 3.61, HBA 6, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1
InChIKey: QHVIQHMDXQBYST-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.3, ALogP 3.32, HBA 6, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): Cl.Fc1ccccc1N1CCN(C(c2cccs2)c2nnnn2CCc2ccccc2)CC1
InChIKey: HXZXWGIXXOUMLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.57, ALogP 4.03, HBA 7, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(F)cc1
InChIKey: ANNPZHMWOBHMBE-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 338.32, ALogP 2.91, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1
InChIKey: UJNLERLFOSUZRN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.32, ALogP 2.76, HBA 4, HBD 1, PSA 49.25, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIKey: UKRDQCGAVOUISY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 547.68, ALogP 4.55, HBA 7, HBD 2, PSA 90.82, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O
InChIKey: XKGKIWQGASPDDP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.52, ALogP 3.17, HBA 8, HBD 2, PSA 113.24, QED 0.41
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)c2ccco2)[C@]2(C)C[C@H]2C2CCCCC2)cc1
InChIKey: SJUIZIMXCATEHK-LDEFDFMYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.5, ALogP 5.14, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: LLTDQJRCIJWYTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.64, ALogP 4.05, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O
InChIKey: RRKHNGPTPQSKTL-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 300.37, ALogP 0.58, HBA 7, HBD 0, PSA 67.15, QED 0.81
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1
InChIKey: BSMZCGPOJHGDLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.87, ALogP 2.39, HBA 5, HBD 2, PSA 100.63, QED 0.56