lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: AVZKKISPNNMDHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 534.61, ALogP 4.65, HBA 8, HBD 1, PSA 104.15, QED 0.49
Compound (SMILES): CCCN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4cccc(Cl)c4)c3c2=O)CC1
InChIKey: XFHZAXDGHMHZKW-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 478, ALogP 3.61, HBA 6, HBD 0, PSA 63.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F
InChIKey: HWSDOIOSLOYVET-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 332.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC
InChIKey: VHJPMBFXSFVNMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.55, ALogP 5.08, HBA 6, HBD 0, PSA 49.39, QED 0.41
Compound (SMILES): CCn1nc(C)c(CCN(C)C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIKey: RNRPIPITYFQQTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.88, ALogP 4.19, HBA 3, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(Br)c3)c(C)o2)cc1
InChIKey: LAWWIPXIKQPXOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.38, ALogP 3.65, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: HLUCBGGFPKZUTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.5, ALogP 2.37, HBA 6, HBD 3, PSA 147.67, QED 0.27
Compound (SMILES): COc1cccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: XMYRAIHAIRCZIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 566.08, ALogP 5.96, HBA 8, HBD 3, PSA 111.91, QED 0.19
Compound (SMILES): O=C(c1cccs1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: BEFIMUHWFFDTOL-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 369.45, ALogP 4.74, HBA 5, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccccc1
InChIKey: HSRIITUXGBDJPO-SDXDJHTJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.43, ALogP 3.32, HBA 5, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1=Cc2cc(Br)ccc2OC1
InChIKey: GLVHLFUMXUYUFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.65, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: GTSXKUJFTQTICP-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 395.51, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2Cl)c(=O)c2sc3ccccc3c21
InChIKey: SCFHNQQKRCWHKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.96, ALogP 4.67, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: MHZBDCGUTGSZCH-FRKPEAEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.46, ALogP 7.72, HBA 1, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)C)cc23)sc2c1CCC2
InChIKey: MUVCDRMJPVZYIO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.5, ALogP 5.07, HBA 5, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1
InChIKey: QKTWCZWVDILSGT-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 531.63, ALogP 2.21, HBA 7, HBD 1, PSA 114.48, QED 0.53
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIKey: BWKYFLQHMXEKJX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.26, ALogP 3.53, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2cc(-n3ccnc3)ncn2)c1
InChIKey: KEKUABVFRALINE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3n2CCOc2ccc(Cl)cc2)cc1
InChIKey: CNZJCOAESCUTGZ-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 392.89, ALogP 5.66, HBA 4, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): CN(c1ncnc2onc(-c3cccc(Cl)c3)c12)C1CCCCC1
InChIKey: RYIRKDPMGRHXCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.83, ALogP 4.71, HBA 5, HBD 0, PSA 55.05, QED 0.69
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIKey: JXBNIPOVVGGCQK-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 424.54, ALogP 5.67, HBA 2, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(CC=O)c1O
InChIKey: YBEZORYMVISYOA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.44, ALogP 3.4, HBA 6, HBD 2, PSA 102.29, QED 0.39
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1.[Na+]
InChIKey: FLKYBGKDCCEQQM-KATIXKQHSA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): Cc1ccc(CN2C(=O)SC(Nc3ccccc3)C2=O)cc1
InChIKey: WMLJWOVTJNPGAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.63, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCCC1
InChIKey: PWRKPPAWBGSUFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.55, ALogP 4.5, HBA 6, HBD 1, PSA 58.87, QED 0.57
Compound (SMILES): CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC
InChIKey: VGUPMNBTSCIGOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 3.96, HBA 5, HBD 1, PSA 68.9, QED 0.77
Compound (SMILES): Cc1cccc(-c2cccc(-c3cc(=O)oc4cc5c(cc34)OCO5)c2)c1
InChIKey: PENANNQIXQSDIV-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 356.38, ALogP 5.16, HBA 4, HBD 0, PSA 48.67, QED 0.47
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIKey: SJSDZCOSPSTFSK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.86, ALogP 4.7, HBA 7, HBD 0, PSA 69.9, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: XNQXBMVSBCNWMV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.33, ALogP 1.84, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCC(C(=O)N1CCN(c2ccccc2F)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: ZWCSXTCGDGOAQD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.57, ALogP 4.36, HBA 6, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(-c2cccc(Br)c2)nn1-c1ccccc1
InChIKey: CPDMYQGRVRLZRB-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 448.32, ALogP 5.56, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O
InChIKey: OHJIRAJPMLYMQP-PAFBPONTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.6, ALogP 3.44, HBA 9, HBD 0, PSA 99.55, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: VELBKGKWZVQYPV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.38, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIKey: DETCENMZUFXBMV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 472.66, ALogP 3.6, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)CC1
InChIKey: YJHNIHFQZFJGAA-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 406.53, ALogP 3.18, HBA 5, HBD 1, PSA 61.61, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3cccnc32)cc1
InChIKey: XVNJHPXAEUKDCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.43, ALogP 2.4, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: YFHSBJXEKSOQDZ-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 427.45, ALogP 3.63, HBA 6, HBD 0, PSA 94.31, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1c(oc3cc(O)cc(O)c3c1=O)CO2
InChIKey: OYRKSWWBFPVHGY-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 342.3, ALogP 2.78, HBA 7, HBD 2, PSA 98.36, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCC3)cc1
InChIKey: ZTMLYXNNGHRFBT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.52, ALogP 5.12, HBA 5, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIKey: ZUCXPPNURCTTGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.99, ALogP 4.74, HBA 6, HBD 0, PSA 80.23, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)c1
InChIKey: KNVBMKZYQPVYJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 4.46, HBA 4, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccccc2)cc1
InChIKey: HCZVKOONTPGQDH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.58, ALogP 5.83, HBA 3, HBD 1, PSA 45.33, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1Cl
InChIKey: OWGCMNJDLRDJEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.97, ALogP 3.67, HBA 7, HBD 1, PSA 101.49, QED 0.44
Compound (SMILES): CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIKey: VFHMIHVAXPIEQX-WPZCJLIBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.32, ALogP 3.03, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCOCC2)cc1C
InChIKey: WGMVFIQNDMRCAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 1.83, HBA 5, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1ncc(-c2ccccc2)cc1N
InChIKey: DHWAXLKETQFVOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 200.24, ALogP 2.34, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(NCCc3ccccc3)c12
InChIKey: JVAIYZJBMKRTSY-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 325.37, ALogP 3.36, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CN1CCCC(OC(=O)c2cccc(Br)c2)C1.Cl
InChIKey: VGFNAMPAASUMQV-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 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3cccc(Cl)c3)o2)CC1
InChIKey: FLNJYCOEXLGYQV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.94, ALogP 5.13, HBA 6, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc2c1
InChIKey: FAWPPRJTQDDBAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.33, ALogP 3.67, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CCOc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: MCWMIDAUPDGCNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 3.75, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: QHESNXOHTPQMHM-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 354.48, ALogP 4.18, HBA 2, HBD 1, PSA 53.17, QED 0.77
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIKey: OZQDOECWXGDRQW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1162 nM (pChEMBL 5.934999942779541)
Descriptors: MW 310.28, ALogP 3.17, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): O=C1/C(=C\c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1
InChIKey: ZTWBCEZQPRYIGY-NTEUORMPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.43, ALogP 3.7, HBA 6, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: FZRKUZQUVCLQTL-IRXNDVGRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 2, PSA 99.43, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1
InChIKey: VXVGFMUNENQGFW-NCFPKVIYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 756.86, ALogP 1.54, HBA 9, HBD 4, PSA 186.92, QED 0.31
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: DOUYEBDUKZVQMV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.44, ALogP 1.94, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): Cc1ccc2ccc3cc(C(=O)Nc4ccc(C)c(F)c4)[nH]c3c2n1
InChIKey: YQPGKRIICOVTHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.37, ALogP 4.72, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCc1ccccc1
InChIKey: WLDWKJYWQIPSLH-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 371.4, ALogP 5, HBA 6, HBD 1, PSA 84.22, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIKey: VMQCBBBAJKFDSU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.39, ALogP 3.53, HBA 6, HBD 1, PSA 90.02, QED 0.56
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1
InChIKey: NIZWFJQNBHVEQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.02, ALogP 6.03, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1
InChIKey: QSTFOGRWWUWCGT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.54, ALogP 4.88, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIKey: QZMNBRJBYYTPKP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3180 nM (pChEMBL 5.498000144958496)
Descriptors: MW 413.43, ALogP 2.68, HBA 7, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1.O=C(O)C(F)(F)F
InChIKey: QKFTZJLUMTWIFC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.89, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: JFAHOVZKMHUYCQ-VAWYXSNFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.51, ALogP 2.71, HBA 9, HBD 1, PSA 110.02, QED 0.37
Compound (SMILES): Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl
InChIKey: SFSBCXRYJTZJKA-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 403.94, ALogP 3.71, HBA 7, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1cc(=O)n(CC)c2ccccc12
InChIKey: PXFPBNXVKONAEJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.49, ALogP 4.15, HBA 5, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(CCc2ccncc2)CC1
InChIKey: BCXSLZUFFKCKMY-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 313.38, ALogP 2.22, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIKey: ZKXABBBCFTZJGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.3, ALogP 1.78, HBA 3, HBD 3, PSA 94.82, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)[C@H]3CCC=C[C@H]3[C@@H]2c2ccccc2Br)cc1
InChIKey: KPQIEIREVXDBIY-FUHIMQAGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.3, ALogP 5.13, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JFJKHVMUXIUPRG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2410 nM (pChEMBL 5.618000030517578)
Descriptors: MW 374.78, ALogP 2.99, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: POIQBGVSGLMIOL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 496.57, ALogP 4.66, HBA 5, HBD 2, PSA 118.57, QED 0.24
Compound (SMILES): CCOCCCNC(=O)NC(CCC(C)C)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIKey: NICYXEQBZGHBJY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.66, ALogP 4.73, HBA 5, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)NC(C)C)C3)CC2)cc1
InChIKey: MCNOZOGDEQJCQO-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 3.13, HBA 3, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1
InChIKey: GPTZAVXRUZUCEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: LLUVDTDYDBDPFM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.95, ALogP 4.5, HBA 5, HBD 1, PSA 77.1, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(Cc4ccccc4)CC3)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: LGPVYHPODBBHSS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 564.13, ALogP 5.6, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): Cc1ccc(C2=Nc3cc(C)ccc3NC(c3ccc(F)cc3)=N2)cc1
InChIKey: WRVICROFNZUXKG-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 343.41, ALogP 5.39, HBA 3, HBD 1, PSA 36.75, QED 0.66
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1
InChIKey: ZBFDAUIVDSSISP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.41, ALogP 2.29, HBA 6, HBD 1, PSA 95.98, QED 0.71