lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCCC1)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1
InChIKey: QWWQXOSOWSEZBY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.98, ALogP 4.29, HBA 4, HBD 2, PSA 62.72, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc2ncsc2c1
InChIKey: YWYKVHIGDJYQQC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIKey: QJNWGBDIKHSIRO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.42, ALogP 3.54, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: WJJOVPWGSOYCQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.57, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.32
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: DBUVJNNGTSWEQJ-IBGZPJMESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.41, ALogP 2.61, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)c1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: ALYCZDVRLDFRHR-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 317.39, ALogP 5.46, HBA 4, HBD 1, PSA 42.47, QED 0.54
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccccc1Cl
InChIKey: KHBFJFVZRCTMHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.39, ALogP 5.83, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: VYLIZZBRXCWBQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.98, ALogP 5.51, HBA 3, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): COCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XPNGOCOYISGNGI-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 515.55, ALogP 0.18, HBA 10, HBD 3, PSA 165.82, QED 0.3
Compound (SMILES): CC(=O)CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C
InChIKey: CVPAHUYQRSGTNT-SGPZBQGBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.49, ALogP 3.57, HBA 4, HBD 1, PSA 71.44, QED 0.77
Compound (SMILES): Cc1ccc2[nH]cc(C(c3ccccc3)c3ccc(C)s3)c2c1
InChIKey: ZMXJTASRUZARAO-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 317.46, ALogP 6.03, HBA 1, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c2ncccc12)c1ccccc1F
InChIKey: DBGRSLBNEPKDMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.27, ALogP 3.33, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): Cc1c(C(=O)N(C)CCOc2ccccc2)oc2c(Cl)cccc12
InChIKey: VOIIZJLIIAFKAP-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 343.81, ALogP 4.55, HBA 3, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DSMNGWOUQMYTJH-RZXSNQJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: IYJMNVROJMDXTD-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 435.92, ALogP 4.19, HBA 6, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Cl)c(Cl)c3)Nc3ncnn32)cc1
InChIKey: CQCMXBAMLQPCPT-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 373.24, ALogP 4.65, HBA 5, HBD 1, PSA 51.97, QED 0.73
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: HRHJFSJDNSLQOU-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.47, ALogP 3.41, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3cc(C)ccc3C)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: JFSRGKOVLUMVEG-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 520.63, ALogP 5.79, HBA 8, HBD 2, PSA 107.72, QED 0.31
Compound (SMILES): CN1CCN(c2ncncc2-c2ccccc2Cl)CC1
InChIKey: NJSDHUGNOGWDBH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.78, ALogP 2.55, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCCC(=O)Nc1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C
InChIKey: RPPLBXCPDOZQIC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 72.18, QED 0.59
Compound (SMILES): CCc1nnc2c(N3CCN(c4cccc(C)c4)C(C)C3)nc3ccccc3n12
InChIKey: OBJPHLRLJCNUJF-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 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1c(C)[nH]c(=O)[nH]c1=O)C2=O
InChIKey: IKZQXWIIDWYYIQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.4, ALogP 0.38, HBA 5, HBD 2, PSA 89.27, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCCn2cncn2)cc1
InChIKey: FXDFQZZRZZHPHL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.53, ALogP 3.74, HBA 6, HBD 1, PSA 77.63, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSCn2nnc3c(O)nc(Cc4ccc(F)cc4)nc32)c(C)c1
InChIKey: WRDAHZUCBQBWKS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](N)c1ccccc1
InChIKey: RPEXAJIYTVDBAP-GARJFASQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.26, ALogP 1.5, HBA 3, HBD 1, PSA 52.32, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: KTZIYIREMVFTED-SFHVURJKSA-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 358.47, ALogP 2.16, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccc(Br)c3)c12
InChIKey: QQNYBMBOIODMQS-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 493.31, ALogP 5.79, HBA 6, HBD 0, PSA 74.97, QED 0.34
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: ASOJESYMFXYNJS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.58, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCc1c(C)nc2nncn2c1NCc1ccccc1
InChIKey: OTQZDOGGPZYACY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.34, ALogP 2.61, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1
InChIKey: NEVNWXYRROTYDV-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 401.47, ALogP 5.42, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)CCc3nc4ccccc4[nH]3)no2)cc1C
InChIKey: KURDSZWRUWURMA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 22134 nM (pChEMBL 4.659999847412109)
Descriptors: MW 404.47, ALogP 4.06, HBA 5, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)NCc2cccn2Cc2cccc(C)c2)cc1
InChIKey: XYRGMAIUYCNWHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.53, ALogP 3.67, HBA 4, HBD 2, PSA 80.2, QED 0.59
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: ZPJPRYUILNIJDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.4, ALogP 4.07, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
InChIKey: WLZGDCBAKRLLMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.51, ALogP 3.33, HBA 7, HBD 1, PSA 84.65, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(-n4ccnc4)c3c2)cc1
InChIKey: QXXCVQUSQHXPSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1Cl
InChIKey: NNGHEFKJWVNYJT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.27, ALogP 3.87, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1
InChIKey: IQWKHNPYLCUEJX-ISLYRVAYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  61550 nM (pChEMBL 4.210999965667725)
Descriptors: MW 582.48, ALogP 2.89, HBA 7, HBD 2, PSA 124.09, QED 0.3
Compound (SMILES): CN1CCN(c2ccnc(-c3cccnc3)n2)CC1
InChIKey: OSGDXECYPQGGGK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 255.32, ALogP 1.29, HBA 5, HBD 0, PSA 45.15, QED 0.81
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: WQTUIPSVKDYAQA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.46, ALogP 2.46, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3cc(F)ccc3F)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: HCICSIXELCDGKK-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 502.54, ALogP 5.86, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc2c1
InChIKey: YQKKOPAMJXHSLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.9, ALogP 5.25, HBA 6, HBD 0, PSA 65.22, QED 0.33
Compound (SMILES): Cc1cnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: IEFYWLFWGKXTSE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.32, ALogP 2.48, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl
InChIKey: WGOWCPGHOCIHBW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.16, ALogP 4.67, HBA 4, HBD 0, PSA 27.69, QED 0.71
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2ccccc12)c1c(F)cccc1F
InChIKey: AISARELTPFSUIR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.46, ALogP 5.06, HBA 4, HBD 1, PSA 65.79, QED 0.44
Compound (SMILES): C=CCC1C=CC(Oc2ccc(F)cc2C)C(CO)O1
InChIKey: IVVHRORBQRDJGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.32, ALogP 2.77, HBA 3, HBD 1, PSA 38.69, QED 0.84
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3c2=O)cc1
InChIKey: JHPYDOJAWHQPDB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 496.61, ALogP 4.34, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(CCn1c(=O)c2sccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: HJFBMLIJGHAYST-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.95, ALogP 3.5, HBA 8, HBD 1, PSA 91.56, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: LGTTUIGVXGXAEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 3.05, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2CCOC)cc1
InChIKey: AHGSVGISOFTGRT-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 453.5, ALogP 2.98, HBA 6, HBD 1, PSA 105.25, QED 0.46
Compound (SMILES): Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: AWXVKFULPAVVLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.43, ALogP 4.04, HBA 5, HBD 2, PSA 109.75, QED 0.44
Compound (SMILES): O=C(O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: OZTSRUDYAVAAAW-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 319.17, ALogP 3.61, HBA 5, HBD 1, PSA 76.22, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCCN(c2nc3ccccc3n3cccc23)C1
InChIKey: DNKHHJJYNQTGOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.93, ALogP 4.67, HBA 4, HBD 1, PSA 49.64, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)CCc2ccccc21
InChIKey: TVMWGSRIMKHXFH-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 328.8, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccc(C)cc4)c(C)n3n2)cc(OC)c1OC
InChIKey: AGAJMXNDFIGHEI-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 507.62, ALogP 4.4, HBA 9, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): CCC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTCDTOQAKLRHJG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.91, ALogP 5.31, HBA 6, HBD 0, PSA 73.31, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1OC
InChIKey: IUCNGFFXVHOMPS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.5, ALogP 3.37, HBA 6, HBD 1, PSA 96.65, QED 0.51
Compound (SMILES): Cc1ccsc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: OTKZKCGOQJKFMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)sc2c1CCCC2
InChIKey: IQFHQUCEMLTHHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.57, ALogP 5.19, HBA 6, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]43C)[C@H]1CCC2=O
InChIKey: OSVMTWJCGUFAOD-BEUVAFJWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1
InChIKey: IRVPSTGEUKMFGI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.54, ALogP 3.91, HBA 7, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: QUYRNKFMOBZMOZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.48, ALogP 3.89, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CN1CCCN=C1/C=C\c1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O
InChIKey: ZEMZBILBMDLCAV-VDXOJYAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 604.66
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZSFHBPQJWUUIJI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.53, ALogP 3.61, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4cccs4)cc3C(=O)O)CC2)cc1
InChIKey: QBLRKLFSKROGGO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.53, ALogP 4.23, HBA 6, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CCOc1ccccc1CNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIKey: YVHACCQIRDFLOR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 393.49, ALogP 4.38, HBA 4, HBD 2, PSA 72.36, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-WVVAGBSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92453 nM (pChEMBL 4.033999919891357)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c1
InChIKey: FLLKWKZEWAMFCI-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 496.57, ALogP 4.84, HBA 7, HBD 1, PSA 87.38, QED 0.32
Compound (SMILES): Cc1ccsc1CCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1
InChIKey: VODITZRTZGESFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.98, ALogP 5.12, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccccc2)C3)cc1
InChIKey: LTWAGBHJGXHFHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.46, ALogP 3.47, HBA 3, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccc(C)cc3c2=O)cc1
InChIKey: ATHSTXPOVKKDMM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 495, ALogP 5.05, HBA 5, HBD 1, PSA 85.24, QED 0.42
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: ICRSUNYNDCPUJS-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 490.54, ALogP 3.79, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIKey: OQFWQLDZWGXMGZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.87, ALogP 4.3, HBA 3, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): Brc1ccc(Nc2c3c(nc4nncn24)CCC3)cc1
InChIKey: FQPAFRBBEMZCLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.19, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCc1noc2nc(C)n(CC(=O)O)c(=O)c12
InChIKey: NMTSDVWAWSLGLK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 237.22, ALogP 0.34, HBA 6, HBD 1, PSA 98.22, QED 0.83
Compound (SMILES): Cc1ccccc1-c1cncnc1N1CCN(C)CC1
InChIKey: MMWVKXAHWHRXQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 2.2, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCN(Cc5ccccc5)CC4)c23)cc1
InChIKey: FMQQKOHXSDWFNX-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 469.59, ALogP 5.33, HBA 5, HBD 2, PSA 68.95, QED 0.4
Compound (SMILES): COCCNc1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: OJPPJEJKBQWZFS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 1.57, HBA 6, HBD 2, PSA 93.21, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIKey: NWAWQDFYLDCQIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 504.61, ALogP 3.48, HBA 7, HBD 1, PSA 93.41, QED 0.42
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1
InChIKey: SNFZWVBWSOQNFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.53, ALogP 2.2, HBA 8, HBD 1, PSA 119.31, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1N(C)C
InChIKey: KARDZTUEJIVQOM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.5, ALogP 4.68, HBA 4, HBD 2, PSA 66.37, QED 0.66
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C1CC1
InChIKey: NUDYJXNXBHSRRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP 3.33, HBA 6, HBD 1, PSA 101.19, QED 0.59
Compound (SMILES): CCOc1cc2sc(N3CCC(C(=O)Nc4ccc(CC)cc4)CC3)nc2cc1Br
InChIKey: JDWHXQFWASSYFC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.45, ALogP 5.88, HBA 5, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)c1
InChIKey: UMTVWLYKBJONQV-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 490.6, ALogP 5.24, HBA 5, HBD 0, PSA 59.38, QED 0.38