lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(N(C)C)nc21
InChIKey: GGPSUGZEOVDPDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 0.21, HBA 7, HBD 0, PSA 73.14, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1Cl
InChIKey: HMXWJDAPIWDGQM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.89, ALogP 2.79, HBA 6, HBD 2, PSA 110.8, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: SVJMWKBEUOGZGT-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 501.47, ALogP 4.63, HBA 5, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: DGITVMUSFTWKDH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 = 7876 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.24, ALogP 6.12, HBA 2, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: RHUFWTKSCLMTER-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.94, ALogP 5.14, HBA 6, HBD 2, PSA 93.21, QED 0.42
Compound (SMILES): Cc1ccc2onc(CC(=O)N(C)c3ccccc3)c2c1
InChIKey: TTXPGAWPBBMYTC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 280.33, ALogP 3.34, HBA 3, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: RHIRUNAIZOTTPE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.93, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccccc2)CCC1=O)c1ccccc1
InChIKey: WOWAIXRYIRWMBO-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 392.5, ALogP 3.05, HBA 4, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)cc1
InChIKey: BLHGKCZVKHCGSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.59, ALogP 5.65, HBA 6, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): Cn1ccc2cc(-c3ccc4ncnc(NCc5cccc(F)c5)c4c3)ccc21
InChIKey: RXAUINSCUYOHKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.44, ALogP 5.54, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: YAWWQIFONIPBKT-HXUWFJFHSA-N
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.31, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): COc1cccc(CNC(=O)C2=C(C)C(=O)OC23CCCCCC3)c1
InChIKey: SIVZRAGZNXCZPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.42, ALogP 3.28, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1
InChIKey: AEJYCXKOSCRFBQ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.54, ALogP 3.88, HBA 5, HBD 0, PSA 78, QED 0.52
Compound (SMILES): CN1CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIKey: OVGMKPGXRHJNKJ-WMZOPIPTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.4, ALogP 2.31, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: XGLHZTBDUXXHOM-WMZJFQQLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.54, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: FQASSEPFUAPMIG-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 432.93, ALogP 4.46, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(C)=O)CCC12
InChIKey: VQHQLBARMFAKSV-BLJKDTPWSA-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 356.46, ALogP 4.4, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: HMHKWMIVLBYFNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.47, ALogP 2.34, HBA 6, HBD 0, PSA 89.59, QED 0.61
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12)Cc1ccccc1
InChIKey: QTHJGDIGLYMJTF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 526.68, ALogP 6.42, HBA 6, HBD 2, PSA 75.72, QED 0.18
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: JPWBLLBLNXSXBA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.3, ALogP 4.16, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: SQAVFPHJMKBQFQ-LZYLZTRDSA-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 788.94, ALogP -1.64, HBA 11, HBD 11, PSA 290.41, QED 0.06
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc32)c1
InChIKey: XJTISMGWQBENKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.53, ALogP 4.75, HBA 6, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIKey: PKQCVCXHDYTCEX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 0.21, HBA 8, HBD 0, PSA 127.36, QED 0.5
Compound (SMILES): CCCCNC(=O)c1cc(Sc2ccc(OCC)cc2)nc2ccccc12
InChIKey: MPMYMCYZNIUVFC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.51, ALogP 5.31, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCCCC(CC)Cn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FQOIVOOQSOITJA-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 384.48, ALogP 3.44, HBA 7, HBD 0, PSA 71.05, QED 0.6
Compound (SMILES): Cc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1
InChIKey: IRYJBRNMAZHVOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.39, ALogP 5.69, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): CCc1c(C)sc2c1CCN(Cc1ccc(C#N)cc1)C2c1ccccc1
InChIKey: FHZDYXVFJXNJBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.54, ALogP 5.64, HBA 3, HBD 0, PSA 27.03, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1ccncc1)c1cccc2ccccc12
InChIKey: ZKEHLZUJSOVCAW-ATVHPVEESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.31, ALogP 3.86, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCOCC3)n2)c1
InChIKey: RCNQBNUYIYJXKA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.46, ALogP 3.81, HBA 7, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): COc1ccccc1-c1nnc(C2CCN(C(=O)c3ccccc3C)CC2)o1
InChIKey: USALTDZMEUYNOX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.44, ALogP 4.07, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1
InChIKey: DUTPFJQJPXHLJH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.45, ALogP 3.32, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)c1
InChIKey: IKJWYJBBEIMINI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.57, ALogP 3.97, HBA 6, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: JTZZYEIZNMONQO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.39, ALogP 2.21, HBA 6, HBD 0, PSA 77.84, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1F
InChIKey: FUWKTVDGBBBYLG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.39, ALogP 3.03, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1Nc1cc(C(=O)O)ccc1C
InChIKey: KKZZONKTTJESIO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.26, ALogP 5.47, HBA 5, HBD 2, PSA 88.52, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: BVVMYQZNYZTRHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.26, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)c(C)c1
InChIKey: WCCQMVVJNCMGQX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.51, ALogP 4.63, HBA 5, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3n[nH]c(N)n3)sc2c1
InChIKey: YLJAYASJEALUKB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.4, ALogP 1.74, HBA 8, HBD 3, PSA 118.81, QED 0.61
Compound (SMILES): CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: MJMJERJFCHYXEM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.89, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(N3CC4(CCNCC4)C3)cc2)cc1
InChIKey: PRMVUGXPBRPQKQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C
InChIKey: JFVFLYKGMHDAJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 2.92, HBA 5, HBD 1, PSA 65.26, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1
InChIKey: PLQQZSUVMBDIBT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.33, ALogP 2.69, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)on1
InChIKey: UQWDPJKURIVZHA-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 408.48, ALogP 3.14, HBA 7, HBD 1, PSA 107.73, QED 0.7
Compound (SMILES): Cc1ccccc1OC(=O)c1nc(SCc2ccccc2F)ncc1Cl
InChIKey: YTDXVURKMXWRLV-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 388.85, ALogP 5.09, HBA 5, HBD 0, PSA 52.08, QED 0.26
Compound (SMILES): CCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)CC1
InChIKey: MYVIKYRAJMHDHZ-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 424.55, ALogP 1.41, HBA 7, HBD 1, PSA 74.88, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1
InChIKey: APMZFGFOTJUNRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.4, ALogP 4.01, HBA 5, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
InChIKey: ZSDWFXFSBJNDDP-SDNWHVSQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.82, ALogP 5.85, HBA 3, HBD 1, PSA 65.61, QED 0.47
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4ccsc4c3=O)CC2)c1
InChIKey: VGXNMIFRWREELR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 2.42, HBA 6, HBD 0, PSA 58.44, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIKey: HHCWBKAHPBAUDS-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 480.56, ALogP 4.59, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)N2CCCC2)c1OC
InChIKey: RQOFTDRERZDLOE-CMDGGOBGSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 1.88, HBA 5, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1
InChIKey: MEDCMVZPEJYKKQ-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 419.46, ALogP 3.67, HBA 7, HBD 1, PSA 89.77, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)c1
InChIKey: CUICZYATGHYXRO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.48, ALogP 0.85, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc4c(c3c2)CCCC4)cc1
InChIKey: YYGFISOISPVVBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 4.62, HBA 4, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(F)c2)c2ccccc21
InChIKey: HUJIMGYOMNEFQC-BUSXIPJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.34, ALogP 2.62, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: HOVRFVORIACHKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.5, ALogP 3.15, HBA 5, HBD 0, PSA 72.91, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCCn1c(=O)c2cccn2c2cccnc21
InChIKey: DOUCPYQFHJTQMP-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 394.86, ALogP 4.03, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-LEWJYISDSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: KNZIDCKLQDGPIJ-DDSMGLOQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 649.75, ALogP 5.49, HBA 7, HBD 2, PSA 133.4, QED 0.29
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NSCVUCOFNWRMRN-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.61, ALogP 3.26, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1nc(-c2cccc(C)c2)oc1C)CCCC3
InChIKey: DASPCQPFVBCFPH-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 491.61, ALogP 6.04, HBA 7, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: AXDUFKFSPVRANT-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 235.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 389.5, ALogP 5.76, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)NC1CCCCC1C
InChIKey: YAVHRZAYRQCWQV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.35, ALogP 2.14, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: QZNGLXMQWRQQTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): Cn1nc(C(=O)N2CCN(c3ccccc3F)CC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: QNMWFPPHJQNEJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 2.48, HBA 6, HBD 0, PSA 75.51, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccccc2OC)cc1
InChIKey: YXGYVSTXYDTPPE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.47, ALogP 4.26, HBA 7, HBD 1, PSA 78.27, QED 0.49
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4Cl)CC3)ccc21
InChIKey: DJCRQPUBQHWLBG-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 474.03, ALogP 4.07, HBA 4, HBD 1, PSA 71.41, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: AFFFVEIFQFJLMP-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 521.55, ALogP 4.61, HBA 6, HBD 1, PSA 97.41, QED 0.39
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: VDUZSUUVZXLUSK-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  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 427.46, ALogP 3.1, HBA 7, HBD 1, PSA 111.01, QED 0.41
Compound (SMILES): CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC
InChIKey: ZUOOFZJZQYFZQW-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 415.49, ALogP 5.25, HBA 6, HBD 2, PSA 76.5, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O
InChIKey: OVPQMVWMBHOEBY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2ccccc2O1
InChIKey: IFDSNTSRKCYTAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.02, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1
InChIKey: FQNUZIRJKKFREL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 458.58, ALogP 1.96, HBA 7, HBD 0, PSA 93.22, QED 0.68
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1
InChIKey: QWZNPWAJQMJTTR-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 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): CCc1nc(Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIKey: MPADXMZWCLFIJY-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 361.87, ALogP 5.67, HBA 4, HBD 1, PSA 37.81, QED 0.65
Compound (SMILES): Fc1ccc(C(NCCc2ccc(Cl)cc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: BWHZLWDRAYGMFV-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 442.32, ALogP 6.1, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c2ncn2nc(Cc4ccccc4)nc32)cc1
InChIKey: ZDBDCVNCXNFEAX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.39, ALogP 3.06, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: NBEBFPIZAZMVFL-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 537.48, ALogP 6.29, HBA 5, HBD 1, PSA 75.19, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: NTLWNVGDCVDIQP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.4, ALogP 4.31, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: CVNQENILKYZNDB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.44, ALogP 2.83, HBA 8, HBD 0, PSA 82.37, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZKVPNRZKURKOSA-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 432.27, ALogP 4.77, HBA 3, HBD 1, PSA 35.58, QED 0.76