lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C(=O)NCc4ccc(F)cc4)cc(C)nc32)cc1
InChIKey: GICKCBMDWFEEAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 4.41, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1
InChIKey: JMOVROMHQHHYAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.57, ALogP 5.64, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIKey: JSVHAQUEBIUUSR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.51, ALogP 5.33, HBA 6, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: VFDMBHJCLAMSMI-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 343.46, ALogP 2.46, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C)cc4)cc3)nc2s1
InChIKey: YMZOXXFECVTUKE-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.58, ALogP 5.19, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): COc1cc(C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc(OC)c1OC
InChIKey: FWWPMEJSYQOBBB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.54, ALogP 4.43, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: JNRZSVPIHOECJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 3.34, HBA 7, HBD 0, PSA 56.07, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: APJPSMWYYPXSEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.36, ALogP 4.45, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: IRPJXGFZNVHTMO-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 415.92, ALogP 5.91, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)cc1
InChIKey: HRUQZCSOTNXABO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 6.04, HBA 5, HBD 2, PSA 63.5, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(C3CC(=O)N(c4cc(C)cc(C)c4)C3)n2)cc1
InChIKey: NCROUFDIKMLTER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.88, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NOYGOOCSTHITMG-ARROIKNCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 627.72, ALogP 2.82, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3cccc(F)c3)CC2)c1
InChIKey: ZNVPNPGIMZTMOH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.55, ALogP 4.76, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: FZLSXNMVTMKGOC-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 429.52, ALogP 5.17, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccccc2)nc2cncnc21
InChIKey: KCMUQLLVZHUSNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3OC)ncn2)c(OC)c1
InChIKey: AHZDWIPYNWUZFH-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCC(C)CC2)c1
InChIKey: XTABJDZAJQWELJ-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 422.53, ALogP 4.33, HBA 6, HBD 1, PSA 67.84, QED 0.64
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O
InChIKey: QBILRDAMJUPXCX-WAJAWEQJSA-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 534.65, ALogP 1.78, HBA 9, HBD 4, PSA 142.75, QED 0.24
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(C(C)C)s2)n1
InChIKey: NOTCGGDZLGDKQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1
InChIKey: HZJZJRZIPCSSDA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.28, ALogP 4.66, HBA 6, HBD 0, PSA 66.61, QED 0.56
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1cccc(C)c1
InChIKey: WWRBHWGZTAVGHM-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 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): Oc1ccc(CNc2cccc(F)c2)c2cccnc12
InChIKey: YPZYDQZJABDHQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: AlphaScreen Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1(c2ccc(Cl)cc2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: OPIOQEXYTWWMKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.93, ALogP 6.48, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1
InChIKey: QOFRXSZBRQHZHZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.59, ALogP 5.35, HBA 7, HBD 2, PSA 80.32, QED 0.37
Compound (SMILES): CC(C)(C)CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: OSWHZHVVVZAPRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.41, ALogP 4.48, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)n2)cc1OC
InChIKey: VNLFOKGBRPZTQQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.51, ALogP 3.5, HBA 7, HBD 0, PSA 94.76, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1C
InChIKey: VXHLJCSEYGQADF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.44, ALogP 4.22, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3nc2Cc2ccc(F)cc2)CC1
InChIKey: BVDOCCRCSSUDCH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.62, ALogP 4.81, HBA 6, HBD 0, PSA 58.56, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1
InChIKey: VZNCIYYSALVAEY-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 378.5, ALogP 4.27, HBA 5, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): Cc1ccc2onc(CNC(=O)Nc3cc(F)ccc3F)c2c1
InChIKey: JDQPPTXPUFQAHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.3, ALogP 3.74, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccccc2Cl)c1N
InChIKey: CDJSMPPWDMIVBR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.88, ALogP 2.64, HBA 6, HBD 3, PSA 114.93, QED 0.55
Compound (SMILES): CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(OC)cc4)ccn3n2)cc1
InChIKey: BSAAXYNHGZEODF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 2.89, HBA 7, HBD 1, PSA 86.86, QED 0.46
Compound (SMILES): O=C(CN1CCCCC1c1cccnc1)c1ccccc1
InChIKey: WLGJLFCYTIYRST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.37, ALogP 3.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCC1=Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc21
InChIKey: AHCCMZXKMGOJBI-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.57, ALogP 5.67, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCCc3ccc(OC)c(OC)c3)n2)c1
InChIKey: QXDIOTJNGGHLOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.43, ALogP 4.84, HBA 6, HBD 1, PSA 65.5, QED 0.55
Compound (SMILES): O=S(=O)(NCCc1csc2nc(-c3ccccc3)nn12)c1cccs1
InChIKey: KUDYTSNCMVWECK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 3.04, HBA 7, HBD 1, PSA 76.36, QED 0.55
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c2ccc(Cl)cc2c1=O
InChIKey: JIFBSXOZNRXDJV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.86, ALogP 4.72, HBA 5, HBD 2, PSA 88.26, QED 0.42
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1
InChIKey: RSAAAHWIGXCRSH-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 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: KSHFWFJHAVUTFH-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 452.58, ALogP 3.71, HBA 8, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2Br)o1
InChIKey: OVNZSNBELYYVFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 545.42, ALogP 4.6, HBA 8, HBD 1, PSA 118.54, QED 0.32
Compound (SMILES): CCc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1
InChIKey: BQXRSLZHMBEOIW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.59, ALogP 4.04, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1F
InChIKey: RRNAVLFTEPEEHZ-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 469.58, ALogP 3.7, HBA 6, HBD 1, PSA 89.54, QED 0.54
Compound (SMILES): COC(=O)N1CCC2(CCCN(C(=O)Nc3ccc(OC)cc3)C2)CC1
InChIKey: GBWNEZQOXYHYLK-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 361.44, ALogP 3.17, HBA 4, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)c1ccc(Cl)cc1
InChIKey: IQMISMISEGOPCU-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 424.91, ALogP 4.37, HBA 6, HBD 0, PSA 61.07, QED 0.46
Compound (SMILES): Cc1ccc2ccc3cc(C(=O)N4CCN(c5ccccc5)CC4)[nH]c3c2n1
InChIKey: WODBXRXCFFCYNX-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 370.46, ALogP 3.99, HBA 3, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccccc1F
InChIKey: WPBQBOVOGOFSGI-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 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIKey: GJZLUHFZTALGON-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 542.62, ALogP 4.05, HBA 8, HBD 2, PSA 115.34, QED 0.31
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)c1
InChIKey: WIFHYXSBFLWKJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIKey: SACNGXHJLIEUQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.53, ALogP 4.52, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cc3ccccc3c(C(=O)O)c2O)cc1
InChIKey: ROSNSSVBDFGLGW-VXPUYCOJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cc(C)ccc4C)nn32)ccc1O
InChIKey: OZOUMNBPIWKYDL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.68, ALogP 6.14, HBA 8, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Oc1ccc2ccc(=O)oc2c1
InChIKey: VLZOPJFXLQTBMZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.33, ALogP 2.62, HBA 6, HBD 1, PSA 94.84, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn3n2)cc1
InChIKey: RGUXNSLJNOYRPN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 0.34, HBA 8, HBD 0, PSA 84.97, QED 0.65
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@]7(O[C@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)C[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](CO)O7)CC[C@]6(C)[C@H]5CC[C@@]34C)N2C1
InChIKey: BWUMVFCXSYXUOV-LOPYYFSASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 868.07, ALogP 0.5, HBA 16, HBD 9, PSA 240.69, QED 0.12
Compound (SMILES): Cc1ccc(C)c(C(=N)c2ccccc2Cc2ccccc2)c1
InChIKey: ITRIMSXMAAUYGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.42, ALogP 5.31, HBA 1, HBD 1, PSA 23.85, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: NYXHAEXPHMXRBC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.58, ALogP 4.34, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2ccccn2n1
InChIKey: PJJOGUBCQMDXKS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.3, ALogP 2.37, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCN(C)CC2)c2sccc23)c1
InChIKey: LPXOMQDNOLUARC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.57, ALogP 2.54, HBA 9, HBD 0, PSA 83.7, QED 0.48
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)c1
InChIKey: PRTKISAWUOHCGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.41, ALogP 3.8, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(C)o2)c2cccnc2)cc1
InChIKey: OWXYLKNZEOFIJS-UGWUFPIFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.64, ALogP 5.77, HBA 7, HBD 2, PSA 119.76, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c1CO2
InChIKey: PCOCMCHSMMLDOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.48, ALogP 4.12, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1
InChIKey: VUYZIMUOMAGNFR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.63, ALogP 3.43, HBA 6, HBD 1, PSA 51.71, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: GEBOUNZPUGBPES-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.45, ALogP 3.21, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1
InChIKey: YOMDHWUAIUQTDE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.34, ALogP 2.11, HBA 7, HBD 0, PSA 87.7, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: DTKXJETYVLTLRK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.85, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: OBWOSWDBQUVHCY-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 424.93, ALogP 4.76, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: VOCGSQHKPZSIKB-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand binding method
Measurement: IC50 = 616.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccccc2Cl)cc1.[I-]
InChIKey: CNVYDRVAJOVUBD-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7679 nM (pChEMBL 5.119999885559082)
Descriptors: MW 247.71, ALogP 2.42, HBA 1, HBD 1, PSA 32.98, QED 0.81
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: GCNCWQOONQMPQH-INIZCTEOSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 274.36, ALogP 2.75, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCC(CN2CCCCCC2)CC1
InChIKey: ATSORENYXNBDLA-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 394.36, ALogP 4.57, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: MOZJPBCWUAUYTD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cn3c(C)csc3n2)c1
InChIKey: NIQBIAJOEMLLES-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.4, ALogP 4.11, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)Nc3ccccc3)CC2)CC1
InChIKey: PQMBTTNNOOYMHO-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.42, ALogP 3.16, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIKey: WSTVNDIAALHTCO-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 408.39, ALogP 3.23, HBA 7, HBD 1, PSA 99.25, QED 0.53
Compound (SMILES): CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: NYRVLMMUVXDOSJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.61, ALogP 4.79, HBA 7, HBD 1, PSA 73.1, QED 0.35
Compound (SMILES): CC(C)CCNC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: VDGTUQVURBHPMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.92, ALogP 3.53, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1
InChIKey: HBDHWLZDAAIBOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 3.45, HBA 4, HBD 1, PSA 81.37, QED 0.83
Compound (SMILES): Cl.Cl.Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1
InChIKey: WHXRCTIBFLXKFD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.22, ALogP 4.76, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: AYJAGPYZMHVWFE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.58, ALogP 5.5, HBA 4, HBD 1, PSA 62.54, QED 0.33
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: DXXOXNHYAFRVAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.51, ALogP 4.26, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1
InChIKey: LHBFSEORXYSRFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.55, ALogP 4.27, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2ccc(OC)cc2)oc2ccccc12
InChIKey: ZLSZJJJWVPQANC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.9, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1ccc2c(c1)N=C(c1ccc(F)cc1)N=C(c1ccc(F)cc1)N2
InChIKey: QPBMFBJKXXCFAP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.37, ALogP 4.92, HBA 4, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: QLJOOVYFFTUCGW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.03, ALogP 6.34, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): Cc1ccc(C)c(N2CCN(C3=C(c4ccccc4)C(=O)c4ccccc43)CC2)c1
InChIKey: GPWAFIHUZYDQJD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.52, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.61