lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2cnnc2n1
InChIKey: AGGUJYWPLIWBRX-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 370.89, ALogP 3.37, HBA 6, HBD 0, PSA 49.56, QED 0.7
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccccc3Cl)C(=O)CC2)cc1
InChIKey: ZFEZVADMEJNJRQ-ZHACJKMWSA-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 338.84, ALogP 4.84, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: AQGMOOUYVDDMEG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CCCCOc1ccc(CSCCN=C(N)N)cc1.O=S(=O)(O)O
InChIKey: UVAPLXCQOIINSK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.43, ALogP 2.37, HBA 3, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1csc2ncnc(NCCc3ccccn3)c12
InChIKey: ZMLYWILKPHBLAM-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  887 nM (pChEMBL 6.052000045776367)
Descriptors: MW 270.36, ALogP 3.05, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: WTNXYCBWCYPVGU-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 374.44, ALogP 3.16, HBA 6, HBD 1, PSA 65.63, QED 0.59
Compound (SMILES): COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC
InChIKey: JAKFBMUCNCNEIU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): Fc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: FRYWWFXEQPTIAO-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.31, ALogP 3.38, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIKey: HEJGNSNCEFEDRR-KPKJPENVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.32, ALogP 3.27, HBA 3, HBD 1, PSA 65.88, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc2ncccc2c1
InChIKey: CEZAONSETAZGPW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.35, ALogP 2.97, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)cc1
InChIKey: BUAHNKMYLRTGSL-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 429.52, ALogP 3.21, HBA 7, HBD 1, PSA 66.65, QED 0.51
Compound (SMILES): O=C(O)/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1
InChIKey: GCHFWQKMVKXUSR-ATVHPVEESA-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 308.31, ALogP 4.71, HBA 2, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CC1CC2CCC1C2
InChIKey: WVXQIFHZFBESRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.55, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(OC)cc1
InChIKey: YNWQCBGTGGXNSA-RMKNXTFCSA-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 215.25, ALogP 1.46, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: IASFJBXCNOUNBF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.41, ALogP 4.42, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1
InChIKey: VNQGXXONUYMCKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.44, ALogP 3.19, HBA 7, HBD 1, PSA 67.77, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCC1CCCC1
InChIKey: JHUQTSSHKCFBMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.9, ALogP 5.1, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: OBHPZGCUDBEXBJ-VJPWSNCUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.59, ALogP 6.61, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: UAESCBDZPWVNHD-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 476.02, ALogP 5.8, HBA 4, HBD 3, PSA 79.79, QED 0.24
Compound (SMILES): O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIKey: PNCALCVSMJUTNK-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 354.28, ALogP 3.49, HBA 7, HBD 2, PSA 148.5, QED 0.52
Compound (SMILES): CCn1c(S)nnc1CSCc1ccccc1
InChIKey: RZEKUZLHJKZOPY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.41, ALogP 3.02, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(CN(C)C(=O)C2CCCN2C(=O)c2cccs2)o1
InChIKey: CTIXIQGKUPSTIH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 332.43, ALogP 2.91, HBA 4, HBD 0, PSA 53.76, QED 0.86
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: RTFRSXJCYFWJTA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 3.13, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): COc1cc(OC)cc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIKey: MGCBHOAIWLOOIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.52, ALogP 2.06, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1
InChIKey: KTWRNXVBIBCYKP-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 489.57, ALogP 4.34, HBA 6, HBD 1, PSA 93.9, QED 0.53
Compound (SMILES): On1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: JWOSPQYKRZZPPB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.68, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccs1
InChIKey: NWVMQZSHDBBRGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.49, ALogP 3.87, HBA 4, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2CN(C)C)cn1
InChIKey: SFWOTYMFFLXDBA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.43, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IOFKGBCCPPBUOG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.65, ALogP 5.92, HBA 7, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): O=C(O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: ICUXUNKRVVYARW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.7, ALogP 3.27, HBA 4, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)c(C)cc1Br
InChIKey: BOQVYTIYMDHSSL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HJVGXOSKFRVYTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 3.39, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: OABRKEQNGZWBBC-ASDGIDEWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.57, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: INRKVASJZDMHSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: ASJZVKGSNABNCB-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 365.23, ALogP 4.42, HBA 3, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3
InChIKey: KNHOPBCHCYHPGW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 1.88, HBA 8, HBD 1, PSA 80.92, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: MPKHYSYXZMIPPL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 345.36, ALogP 2.91, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): OC(Cc1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: ISHRKNDRIGDTBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.35, ALogP 3.56, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N
InChIKey: VNWFBDNPAQMDRO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.43, ALogP 5.28, HBA 5, HBD 1, PSA 62.7, QED 0.53
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: KUZFWFIXMFVJTM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.4, ALogP 2.54, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
InChIKey: PQSBATUGXVZBIV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.53, ALogP 3.52, HBA 6, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc(CCNc2nc(C)nc3c2oc2ccccc23)cc1OC
InChIKey: FWSVTOZDJACBKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 4.36, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCCCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: ZZQDKJZVUPYFTJ-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 275.44, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIKey: ASNFVNZYXGVLQU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.51, ALogP 2.68, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Brc1c(CSc2nc3ccccc3o2)nc2ncccn12
InChIKey: FEKHUEMNHTTWIG-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 361.22, ALogP 3.93, HBA 6, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIKey: REZLXFNZNXSBRA-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 394.5, ALogP 3.56, HBA 7, HBD 0, PSA 61.42, QED 0.53
Compound (SMILES): NNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIKey: KSEBLRAMCRKDFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)c1
InChIKey: OVBBNVSRJWTFIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.52, ALogP 4.5, HBA 6, HBD 2, PSA 89.55, QED 0.44
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BBIRKSILZBXBGJ-KDYSTLNUSA-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 537.54, ALogP 5.32, HBA 5, HBD 3, PSA 96.47, QED 0.28
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1
InChIKey: BUFYTZCBLZYIGM-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 451.53, ALogP 5.44, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IWMSCMDMGRNTHY-ZSEKCTLFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.9, ALogP 3.24, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1ccc2c(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cc(=O)oc2c1C
InChIKey: PPXUJBXRJOJKDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 2.03, HBA 8, HBD 0, PSA 107.53, QED 0.45
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIKey: XOMDPCJPFXWCAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.39, ALogP 3.83, HBA 7, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIKey: OETPUFFGQRURCG-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 412.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: HCDXVMSPZKAKIN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.42, ALogP 1.57, HBA 7, HBD 1, PSA 82.55, QED 0.79
Compound (SMILES): COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: BLLIIPIJZPKUEG-RUHBSJOASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 526.54, ALogP 1.21, HBA 11, HBD 6, PSA 192.62, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cncnc2n1-c1ccccc1
InChIKey: KFIWUXVSYNYXIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.31, ALogP 2.98, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): Fc1ccc(C(c2nnnn2C2CCCC2)N(Cc2ccco2)CC2CCCO2)cc1
InChIKey: XZKBAIGDVBKDCM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 425.51, ALogP 4.29, HBA 7, HBD 0, PSA 69.21, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCOCCN2CCNCC2)cc1
InChIKey: XJMBAQNBRZWSQG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 2.65, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
InChIKey: HMOUVTOOMLBCPQ-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 281.14, ALogP 4.64, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)CC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: OVYLPISKIWBCQD-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 324.36, ALogP 1.28, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl
InChIKey: FZASWUJFYQIWBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.65, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIKey: IPSYPUKKXMNCNQ-MRHIQRDNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1ccc(C)cc1)oc1ccccc12
InChIKey: BMVOFCHZCWDERB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 1147.18 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.47, ALogP 5.63, HBA 4, HBD 1, PSA 51.47, QED 0.46
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1
InChIKey: WGBKODZDXBJSKD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.49, ALogP 4.68, HBA 6, HBD 1, PSA 73.17, QED 0.43
Compound (SMILES): CSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: DTGWISQJUROIQD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 9127.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.54, ALogP 4.14, HBA 8, HBD 1, PSA 75.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCCC1Cc1ccco1
InChIKey: RBZBREHMJDJRDP-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 332.83, ALogP 4.86, HBA 2, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1
InChIKey: ATSCEESUYQQGFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.56, QED 0.51
Compound (SMILES): CCN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: FTBAUOCPTXZSRR-VQHVLOKHSA-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 319.35, ALogP -0.54, HBA 6, HBD 3, PSA 103.43, QED 0.3
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccnc2)n1
InChIKey: BZERTTFZZIXOOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 2.77, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1coc2ccccc2c1=O
InChIKey: GZQRQWVBINLKBF-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.36, ALogP 2.85, HBA 6, HBD 1, PSA 106.32, QED 0.85
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)cc1OC
InChIKey: NVSRSSDORVYGOS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccco1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: WCQJJOIGIVFMKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.38, ALogP 2.56, HBA 6, HBD 2, PSA 97.12, QED 0.74
Compound (SMILES): S=C(Nc1ccc(Br)cc1Cl)NN1CCOCC1
InChIKey: QORYARGEYJUQDO-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 350.67, ALogP 2.64, HBA 3, HBD 2, PSA 36.53, QED 0.8
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc32)cc1
InChIKey: GGYRJRGVNDSQTJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.58, ALogP 3.16, HBA 8, HBD 1, PSA 114.1, QED 0.47
Compound (SMILES): CCN(CCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cccc(C)c1
InChIKey: WPQXAHXKBVZLSZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.53, ALogP 4.02, HBA 6, HBD 1, PSA 80.49, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: RQSHFQMIBDYYSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.52, ALogP 3.96, HBA 7, HBD 0, PSA 76.91, QED 0.41
Compound (SMILES): c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1
InChIKey: NAKPTCJEUFGRFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.47, ALogP 3.61, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): COC(=O)CNC(=O)CN1C(=O)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C
InChIKey: DCMRQASXAKJPNE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.39, ALogP 3.55, HBA 6, HBD 3, PSA 131.52, QED 0.28
Compound (SMILES): Cc1cc(C(=O)O)c(S(C)(=O)=O)s1
InChIKey: DSGQILVAIIURPV-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 220.27, ALogP 1.16, HBA 4, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1cccs1)C1CC1
InChIKey: NDGBOSFJYZSJRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.55, ALogP 3.48, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)c1
InChIKey: XZMYKVFMRLZZGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.42, ALogP 4.83, HBA 5, HBD 2, PSA 84.59, QED 0.51
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nnc1-c1ccco1
InChIKey: GJQYXLWNXXXKHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.42, ALogP 3.67, HBA 8, HBD 1, PSA 89.86, QED 0.41
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: YRSLIHRIZWCVMV-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 309.84, ALogP 3.56, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1
InChIKey: JGQGXGLMAKDLBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.31, ALogP 5.95, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIKey: ZHWGSTRXQDRFAV-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 470.55, ALogP 3.82, HBA 6, HBD 1, PSA 98.08, QED 0.61
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O
InChIKey: FSTCNVDYNLAILD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.15, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: NHFWRQOQYKRILF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.69, ALogP 2.33, HBA 5, HBD 2, PSA 93.51, QED 0.75
Compound (SMILES): O=[N+]([O-])/C=C/c1c(OCc2ccccc2)ccc2ccccc12
InChIKey: QUECMXURWBAOJZ-OUKQBFOZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.33, ALogP 4.67, HBA 3, HBD 0, PSA 52.37, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c(N)c2)cc1N
InChIKey: OSABJXFEGLRNTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 2.21, HBA 5, HBD 2, PSA 75.59, QED 0.67