lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCCCc3ccccc3)n2)cc1C
InChIKey: AODZTXMXQXOHER-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 378.48, ALogP 3.13, HBA 5, HBD 2, PSA 80.04, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cc(C(=O)NCc3cccs3)c3ccccc3n2)c(C)c1
InChIKey: GEUTTWQRSHZHNA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.51, ALogP 5.59, HBA 4, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br
InChIKey: JZLPVIBGGUGENP-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 403.3, ALogP 1.7, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2)nc2sccn12
InChIKey: BOTKZOALQIUDCS-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 335.43, ALogP 5.13, HBA 5, HBD 2, PSA 49.56, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)c(OC)c1
InChIKey: XDYNCPVDAZDBHX-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 422.51, ALogP 4.13, HBA 7, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): CCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: VZCLGOMBIARBLX-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 521.64, ALogP 1.7, HBA 8, HBD 2, PSA 147.8, QED 0.48
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(CCc4ccccc4)c3n2)cc1
InChIKey: REUXTPXUNKRNLX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.4, ALogP 3.23, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(Cl)ccc21)NCc1ccccc1
InChIKey: XKOJFRFXXMVCKI-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 380.9, ALogP 5.34, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): COc1ccc(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIKey: IHZCTTDIWYJANU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.54, ALogP 4.36, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)cc1
InChIKey: DAPFAFLFXSYISV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.51, ALogP 4.18, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C
InChIKey: RKCKDAXNTOOUIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.88, ALogP 4.43, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321
InChIKey: PMISPNORJONCHB-AEPKPGLBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.52, ALogP 4.2, HBA 6, HBD 0, PSA 86.11, QED 0.48
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: PNARHJLMOIEDMU-ROUUACIJSA-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 413.47, ALogP 2.01, HBA 4, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Cc1ccc2cccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)c2n1
InChIKey: IBGSSKAQTJZESV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.83, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(Cc1coc(-c3ccccc3)n1)C(=CN1CCOCC1)N2
InChIKey: GGWPPISTYWDNNO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 462.51, ALogP 3.56, HBA 8, HBD 1, PSA 89.3, QED 0.59
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CC
InChIKey: SKKSDRJLSUFQMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.52, ALogP 2.53, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2coc3ccccc3c2=O)N1
InChIKey: KVUHRGCWHSLKBK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.96, HBA 4, HBD 3, PSA 95.33, QED 0.51
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1cccc2ccc(C)nc12
InChIKey: OSGLGNZQIDUBBB-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 306.37, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): C=CC[C@]12CCc3ccccc3C1N(c1ccc(C(=O)OCC)cc1)C2=O
InChIKey: WHKJXRCUHINXAC-AKRCKQFNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.46, HBA 3, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(N2CCCS2(=O)=O)c1
InChIKey: JGPOJPJFQMOEJL-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 316.38, ALogP 2.48, HBA 3, HBD 1, PSA 66.48, QED 0.95
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-HAVMAKPUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIKey: ZWULOVMIJRITDI-ZBFHGGJFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.42, ALogP 3.06, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): COc1ccccc1CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: DMTVOMVGBKJFBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.61, ALogP 3.57, HBA 5, HBD 1, PSA 80.64, QED 0.55
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1Cl
InChIKey: CJLFPWIAYMHSMY-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 429.88, ALogP 5.24, HBA 6, HBD 1, PSA 77.77, QED 0.45
Compound (SMILES): CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)s1
InChIKey: UIXCKSHGFSFUBF-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 419.46, ALogP 4.22, HBA 7, HBD 1, PSA 96.53, QED 0.53
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O
InChIKey: XBPYTDZHCNJRBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 2.85, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)NCC1CCCO1
InChIKey: CNFRIKFASXCWDO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.35, ALogP 2.94, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc3)C(c3ccccc3)[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: VCZVMKCTCKKSFU-XPIBNOAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 642.71, ALogP 5.32, HBA 8, HBD 1, PSA 113.45, QED 0.16
Compound (SMILES): CCOc1ccc2cc(-c3nnc(Nc4ccccc4F)s3)c(=O)oc2c1
InChIKey: SMNWRDYSTFYTES-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.4, ALogP 4.59, HBA 7, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): C[C@@H](CO)[C@H](/C=C/c1ccccc1)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIKey: BQLJEEPAHGULKU-GDTQZITHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.72
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccccc1
InChIKey: ACGLYXVAVWJLIY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.32, ALogP 2.53, HBA 5, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): CCc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1
InChIKey: CTDQVDFLMWQFRE-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 393.88, ALogP 4.42, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(F)c1
InChIKey: WVZUCFCYXKWMHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.39, ALogP 2.2, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCCC1
InChIKey: PTFXINTUZNMTTN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.82, ALogP 4.05, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)=O)cc2)c1
InChIKey: QJTCAMZPOXTSLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.56, ALogP 4.13, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: MDKAWFIEKHSDSV-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 486.48, ALogP 3.71, HBA 6, HBD 4, PSA 141.86, QED 0.2
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YJVUMSDQRXACIT-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 567.07, ALogP 5.93, HBA 9, HBD 1, PSA 104.69, QED 0.23
Compound (SMILES): COC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIKey: HVNXKZUZYGGMOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.42, ALogP 4.45, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1
InChIKey: APQJNJVZQSVKHV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.58, ALogP 3.87, HBA 6, HBD 2, PSA 89.01, QED 0.34
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)Nc3cccc(F)c3)c21
InChIKey: MMRFLWDZOKVRIQ-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 418.47, ALogP 4.53, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): CCc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3ccc(CC)cc23)cc1
InChIKey: KQWVFIXOZNIVLB-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 429.54, ALogP 5.42, HBA 4, HBD 0, PSA 64.1, QED 0.38
Compound (SMILES): Cc1cccc2c3nc4ccccc4nc3n(C)c12
InChIKey: MHGOQFOGBFURFZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.3, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CCC1CCc2nc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(N)c3cc2C1
InChIKey: CNOFJKLLBRAGFL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 403.91, ALogP 5.44, HBA 4, HBD 2, PSA 68.01, QED 0.61
Compound (SMILES): COCCCNC(=O)c1sc2ncccc2c1-n1cccc1
InChIKey: VZJHOCHZRGIRTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.4, ALogP 2.85, HBA 5, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: AWZRJIGVQDQPHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.3, ALogP 2.86, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): CC(=O)/C=C1\C(=O)N(C)c2ccccc21
InChIKey: CZKBLHCEDVWPRN-YFHOEESVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 201.22, ALogP 1.64, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): COc1cc(OC)c(NC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1Cl
InChIKey: VXCZWUMJHUCIOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.96, ALogP 4.75, HBA 7, HBD 1, PSA 90.64, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: PIKUVIFOVZBIHX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 442.52, ALogP 4.7, HBA 6, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): Cc1nc2c(c(C)nn2C(C)(C)C)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: UBICQZXXGKAAKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.48, ALogP 4.82, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl.O
InChIKey: YCVUZJQETSDTPY-CYTOJJGESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1
InChIKey: PPLCUKUNOWHXPS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.7, ALogP 3.46, HBA 7, HBD 0, PSA 92.16, QED 0.47
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc2c(c1)c(C)c(C)n2C
InChIKey: ULEBURLRXGVDTF-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 336.44, ALogP 3.78, HBA 3, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)[C@H](C)CC(=O)C[C@@H]1OC
InChIKey: IIUZTXTZRGLYTI-DSISRMJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.79, ALogP 2.69, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): COc1cc(C#Cc2c(-c3ccccc3OC)oc3ccccc23)cc(OC)c1
InChIKey: YWXOHXBPCZMTTF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.43, ALogP 5.53, HBA 4, HBD 0, PSA 40.83, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(N3CCCC3)s2)c1
InChIKey: WLGIWVNJXJQDMI-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 303.39, ALogP 3.09, HBA 5, HBD 2, PSA 70.15, QED 0.91
Compound (SMILES): Cc1cc(C)c2c(CC(=O)Nc3nnc(CC(C)C)s3)coc2c1
InChIKey: BEDWEWIFDDOIDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.45, ALogP 4.28, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COc1ccc(C2/C=C\CC(OCc3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: KPIIYCCTXPDMPE-SDQBBNPISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.53, ALogP 5.84, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1
InChIKey: CARRCRVKWDEWCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.95, ALogP 4.5, HBA 5, HBD 2, PSA 55.39, QED 0.52
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCCCc1ccccc1
InChIKey: PFNRZLOJNSWUIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.99, ALogP 4.8, HBA 5, HBD 1, PSA 68.92, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3c2COc2ccc(Cl)cc2-3)cc1
InChIKey: ALJLNOPXQVHKCZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.88, ALogP 6.64, HBA 3, HBD 0, PSA 31.35, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
InChIKey: LTMWNXAUXKQLEO-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 427.57, ALogP 4.32, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCCCC3)nnc12
InChIKey: RCEBLAMHADIAGY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.56, ALogP 3.53, HBA 7, HBD 1, PSA 81.29, QED 0.64
Compound (SMILES): CC(C)=CCOc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C
InChIKey: OLZQIITXGLOYDE-RTWAWAEBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 488.58, ALogP 4.1, HBA 6, HBD 0, PSA 81.75, QED 0.4
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCc4cccs4)ccc23)cc1
InChIKey: KUQAQNNPYFYSJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.53, ALogP 5.52, HBA 5, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: CFGJXJSRSXUEHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.42, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccccc2O)nc(C)n1
InChIKey: BEHHWLFDHZJBHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.26, ALogP 2.54, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1
InChIKey: XYSCAAACGWVGTI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.6, ALogP 3.8, HBA 8, HBD 1, PSA 90.52, QED 0.38
Compound (SMILES): COc1ccc(-n2c(=O)c(CCC(=O)N3CCC(C)CC3)nc3ccccc32)cc1
InChIKey: QSJQAHVBAUJUEI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): N#CCSc1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1
InChIKey: NPSPSQKTYFNMRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.4, ALogP 3.37, HBA 7, HBD 1, PSA 101.04, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: BIDCPBUMQHXGEU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 498.53, ALogP 4.83, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIKey: XUBSJPZEJKBNBJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 2.3, HBA 4, HBD 2, PSA 74.15, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)n(C)c2=O)cc1
InChIKey: CVCFNPWMJZTOKO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.46, ALogP 2.22, HBA 7, HBD 0, PSA 80.44, QED 0.58
Compound (SMILES): Cc1ccnc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: YOWMPFCCWKRMJF-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 359.84, ALogP 3.63, HBA 4, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(=O)c2ccccc2o1
InChIKey: QEZVWRGEUTVGMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.79, ALogP 4.31, HBA 5, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COc1ccc(OC)c(Nc2nc3ccccc3nc2-n2nc(C)cc2C)c1
InChIKey: HWZPWXZDAXDZCK-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 375.43, ALogP 4.19, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2ccnc(O)c2N)cc1
InChIKey: HBTGJXIZJJXUIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.28, ALogP 2.1, HBA 4, HBD 2, PSA 62.38, QED 0.83
Compound (SMILES): CCOC(=O)CCN1CCN(C(=O)c2ccc(-n3c(=O)c(O)nc4ccccc43)cc2)CC1
InChIKey: JVJSFMFFQQCKSK-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 450.5, ALogP 1.8, HBA 8, HBD 1, PSA 104.97, QED 0.57