lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCc4ccccc4C)cc3)S2(=O)=O)cc1
InChIKey: FOUQMGFRIYWAAU-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 490.58, ALogP 4.04, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): C=CCc1ccccc1OC[C@H](O)CN[C@]1(C)CCC[C@@H](C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-YOSAUDMPSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1
InChIKey: GBVVQBACRJTBRV-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 473.53, ALogP 2.41, HBA 8, HBD 2, PSA 127.45, QED 0.41
Compound (SMILES): CCc1cccc(C)c1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIKey: JOGRCXNFEYPYPN-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 431.6, ALogP 4.33, HBA 4, HBD 1, PSA 71.41, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
InChIKey: YWSIYUVMCBMCPK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 336.35, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): O=C(NCC1CCCCC1)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1
InChIKey: QWWQXOSOWSEZBY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
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: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: 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 510.42, ALogP 3.54, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(F)cc3)cc2N1
InChIKey: SQNHZAGALORCFR-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 343.31, ALogP 2.13, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: WJJOVPWGSOYCQP-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 483.57, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.32
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCc2ccccc2Cl)c[nH]1
InChIKey: RDYRUQZKAMVHBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.78, ALogP 1.93, HBA 4, HBD 2, PSA 88.26, QED 0.82
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1C(C)C(=O)Nc1ccccc1C(F)(F)F
InChIKey: GMDPDMIIHLCXCV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.45, ALogP 5.02, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: DBUVJNNGTSWEQJ-IBGZPJMESA-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 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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 5.46, HBA 4, HBD 1, PSA 42.47, QED 0.54
Compound (SMILES): CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC(C(C)(C)C)C3
InChIKey: DTJDOZYHVJWHNN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.57, ALogP 5.32, HBA 5, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccccc1Cl
InChIKey: KHBFJFVZRCTMHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.39, ALogP 5.83, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)N1CCN(c2ccccc2F)CC1
InChIKey: ZXWSRLNLYYHOIJ-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 500.51, ALogP 3.34, HBA 7, HBD 0, PSA 75.74, QED 0.38
Compound (SMILES): CCCN(CCC)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: VYLIZZBRXCWBQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.46, ALogP 6.03, HBA 1, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIKey: HMVVZZGRAHDIGX-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 391.86, ALogP 1.91, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): O=C1CSC(c2cccc(F)c2)N1c1c(F)cccc1F
InChIKey: RPVHTUVCHHOXSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.31, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCCC1=Nc2cc(C(=O)NC3CCCCC3)ccc2Sc2ccc(C)cc21
InChIKey: AAFHRLBIEMJBDA-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 392.57, ALogP 6.44, HBA 3, HBD 1, PSA 41.46, QED 0.65
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: Confirmation qHTS 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 435.92, ALogP 4.19, HBA 6, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): CCCC(C(=O)Nc1cc(C)c(Cl)cc1OC)N1Cc2ccccc2C1=O
InChIKey: JVMNZYDBWIZENZ-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 386.88, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Cl)c(Cl)c3)Nc3ncnn32)cc1
InChIKey: CQCMXBAMLQPCPT-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 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
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: 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 = 794328.2 nM (pChEMBL 3.0999999046325684)
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 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.78, ALogP 2.55, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1Cl
InChIKey: JGNJNUGVONLJMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.45, ALogP 4.18, HBA 8, HBD 1, PSA 102.64, QED 0.38
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2)o1
InChIKey: RCOVRLNSYGYSSD-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 339.42, ALogP 3.8, HBA 5, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): CCCC(=O)Nc1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C
InChIKey: RPPLBXCPDOZQIC-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 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 72.18, QED 0.59
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1cccc(Br)c1
InChIKey: XAKBVCXGLVGUBV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.2, ALogP 3.87, HBA 4, HBD 0, PSA 39.82, QED 0.66
Compound (SMILES): CCc1nnc2c(N3CCN(c4cccc(C)c4)C(C)C3)nc3ccccc3n12
InChIKey: OBJPHLRLJCNUJF-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 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: PNWBFNOMJKKWBO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.85, ALogP 4.32, HBA 4, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: XOFXKRIJGPOHMB-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 402.52, ALogP 3.36, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)cc1Cl
InChIKey: FKJIMQZFIBLHFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.97, ALogP 4.98, HBA 4, HBD 1, PSA 71, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1
InChIKey: RIEHUJZGGHFBOU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.91, ALogP 4.37, HBA 5, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1c(C)[nH]c(=O)[nH]c1=O)C2=O
InChIKey: IKZQXWIIDWYYIQ-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 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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: 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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 2, PSA 105.82, QED 0.44
Compound (SMILES): Cc1nnc(N2CCN(c3ccccc3F)CC2)c2c1nnn2Cc1ccc(F)cc1
InChIKey: UCPVMUDZHFLOQG-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 421.46, ALogP 3.18, HBA 7, HBD 0, PSA 62.97, QED 0.5
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: GBXVVBDNHIULJN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 0.59, HBA 5, HBD 2, PSA 93.89, QED 0.85
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 Activators 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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.47, ALogP 2.16, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c(C)n(C)c1C
InChIKey: UAASYXBQWNZKEW-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.57, ALogP 2.56, HBA 7, HBD 1, PSA 110.6, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c(C)c1
InChIKey: AXYAHAFBCVZXCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.42, ALogP 3.6, HBA 4, HBD 1, PSA 86.37, QED 0.59
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccc(Br)c3)c12
InChIKey: QQNYBMBOIODMQS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 493.31, ALogP 5.79, HBA 6, HBD 0, PSA 74.97, QED 0.34
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)coc2c1
InChIKey: OBBBXFTYWIJAOI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 427.43, ALogP 6.04, HBA 4, HBD 1, PSA 72.45, QED 0.35
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. (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): COc1ccc2nc3oc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3cc2c1
InChIKey: ATVRDBUOKWWDTC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.33, ALogP 5.26, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): CCc1c(C)nc2nncn2c1NCc1ccccc1
InChIKey: OTQZDOGGPZYACY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 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 404.47, ALogP 4.06, HBA 5, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: KCOWTODRVZNTTE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.49, ALogP 1.55, HBA 5, HBD 3, PSA 110.85, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)NCc2cccn2Cc2cccc(C)c2)cc1
InChIKey: XYRGMAIUYCNWHN-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 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: 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 335.4, ALogP 4.07, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: CPDNKGCGKPWHIN-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 499.63, ALogP 3.24, HBA 5, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
InChIKey: WLZGDCBAKRLLMA-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 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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.38, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)no1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WTQUALHNYMDDGY-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 398.46, ALogP 3.32, HBA 6, HBD 0, PSA 62.47, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1C
InChIKey: XBLXAEFSYVEXMZ-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 429.5, ALogP 1.66, HBA 7, HBD 1, PSA 107.24, QED 0.62
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1
InChIKey: JPKIFJGNCSHZNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.41, ALogP 3.98, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1
InChIKey: BIUKMCLWGRTETO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.51, ALogP 3.64, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: HTGMEWCXFBWSPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 1.54, HBA 8, HBD 0, PSA 108.53, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: WLEGWPKZCMQHGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.52, ALogP 1.01, HBA 7, HBD 2, PSA 123.27, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21
InChIKey: AZXNLKFZZXULLK-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 475.53, ALogP 4.06, HBA 8, HBD 1, PSA 95.47, QED 0.38
Compound (SMILES): CCC(NC(=O)c1cc(COc2ccc(F)c(F)c2)on1)c1ccncc1
InChIKey: ZUDDPOROZGGSHY-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 373.36, ALogP 3.81, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CC(Nc1oc(-c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: YOMLHWOHMGEIKR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.42, ALogP 7.2, HBA 3, HBD 1, PSA 38.06, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(C(=O)N(C)C)s3)CC2)c1
InChIKey: WXTNTUIYFDRGSD-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 407.56, ALogP 2.58, HBA 5, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1Cl
InChIKey: NNGHEFKJWVNYJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.27, ALogP 3.87, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIKey: MCYZIYWKIYAWFM-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 496.55, ALogP 6.69, HBA 3, HBD 1, PSA 49.41, QED 0.44
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: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3216 nM (pChEMBL 5.489999771118164)
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: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.32, ALogP 1.29, HBA 5, HBD 0, PSA 45.15, QED 0.81