lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1C(CSc1ccc(Br)cc1)Cc1ccccc1
InChIKey: LIPXDRRTIGUPAP-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 523.54, ALogP 5.93, HBA 3, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): CCc1ccc2nc(N3CCC(C(=O)O)CC3)sc2c1
InChIKey: HEGMJNBQUOZZAG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.39, ALogP 3.16, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2cc(C)ccc2C)c1
InChIKey: UFKAQLCUMBOILE-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 532.68, ALogP 3.12, HBA 8, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)c1ccncc1)cn2CC(=O)Nc1ccccc1Cl
InChIKey: BJSCCXXWJDMPDK-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 431.88, ALogP 4.23, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)o2)cc1
InChIKey: VCOQANZUMMRDSI-XMHGGMMESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.43, ALogP 4.98, HBA 5, HBD 1, PSA 92.33, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: BQCSWGGGZZTSDF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 570.57, ALogP 5.5, HBA 6, HBD 1, PSA 64.85, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1
InChIKey: NHXDSAAVQXSEDS-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 437.5, ALogP 1.76, HBA 5, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccc(Cl)cc2)C1
InChIKey: MXHDFRPGNGNUON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.39, ALogP 5.49, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: BWOFURMKRZRTGV-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 491.61, ALogP 2.29, HBA 8, HBD 3, PSA 139.52, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIKey: DRAVFBGFYWKTLD-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 552.65, ALogP 5.12, HBA 7, HBD 1, PSA 94.92, QED 0.42
Compound (SMILES): CN1C(=O)CC(c2ccccc2)CC1=O
InChIKey: RRLDTBODWWKRQD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.24, ALogP 1.55, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CCc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1
InChIKey: KHMWRRAAAOTEGQ-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 419.53, ALogP 3.28, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): C=CCc1ccccc1OCC(O)CN[C@]1(C)CCCC(C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-ZSHKSDETSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: HPRFQHGWMAWFQS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kB dependent luciferase using PMA/Ionomycin as an inducer. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 303.34, ALogP 1.86, HBA 6, HBD 1, PSA 87.21, QED 0.8
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: FTEBWIBRQIFYOX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21
InChIKey: RJUYIWJMAZMISF-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 432.85, ALogP 4.32, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccco2)CC1
InChIKey: PREYWBZSPGREMM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.97, ALogP 3.48, HBA 5, HBD 1, PSA 91.98, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2ccc(Br)cc12
InChIKey: DRXRCLHQSFRYQP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.17, ALogP 4.03, HBA 3, HBD 1, PSA 55.38, QED 0.79
Compound (SMILES): CCc1sc(-c2cc3cccc(OC)c3oc2=O)nc1-c1cc(C)ccc1C
InChIKey: MBMOEDQPZFISFH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.49, ALogP 5.77, HBA 5, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2)c1C
InChIKey: QTVVRRXUJFMWFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.55, ALogP 5.9, HBA 6, HBD 1, PSA 78.79, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1
InChIKey: APLCDUPZXZIXHB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.22, ALogP 4.22, HBA 5, HBD 0, PSA 65.49, QED 0.43
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nccs1
InChIKey: DGJKIUWQAPSJTL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.34, ALogP 1.69, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: KJUIOCDSSKKREC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 388.88, ALogP 3.33, HBA 6, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: RHMCNPSWIFEPOG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.37, ALogP 1.67, HBA 7, HBD 1, PSA 106.84, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1
InChIKey: SOHIGRBDOAXAHK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.94, ALogP 5.73, HBA 6, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccc(F)cc3)cc2s1)c1ccccc1
InChIKey: WLDXLJMMCVVAKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 5.21, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1
InChIKey: KKSWMHOVTCOBIY-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 364.45, ALogP 3.83, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIKey: BUYRKLHNULTZIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.24, ALogP 2.23, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccc(F)cc3)cc12
InChIKey: HGGZYKKSGSWPSG-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 393.47, ALogP 4.08, HBA 4, HBD 2, PSA 60.5, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XECIGFKOOKPZGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized analogues. (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 2332 (Dose response screen (S1P4 antagonists)), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.29, ALogP 6.63, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCOCC1
InChIKey: PINVVSNJLFKQAL-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 496.43, ALogP 3.09, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NC3CCCCC3)c2n1
InChIKey: JWBNMSFJJXEKCG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.47, ALogP 3.52, HBA 5, HBD 1, PSA 81.06, QED 0.64
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: QQKLYZSVBYUXRY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.47, ALogP 4.11, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: ROZRKCRKCYTFCR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.27, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1SCc1ccccc1F
InChIKey: UTRHKQDFYWHDPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.36, ALogP 5.96, HBA 6, HBD 0, PSA 73.31, QED 0.31
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC3CCCC3)cc12
InChIKey: MNLSXMZPUREYAR-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.49, ALogP 4.29, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCC(NC(=O)Nc1cc(OC)ccc1OC)c1c(-n2cccc2)sc2c1CCN(CC)C2
InChIKey: CAPMBDOURMKUGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.62, ALogP 5.21, HBA 6, HBD 2, PSA 67.76, QED 0.48
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccccc3OC)c21
InChIKey: YDHKLFZUXLETPK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.42, ALogP 3.24, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIKey: AFBRUWRUQMDKEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 549.03, ALogP 3.95, HBA 7, HBD 2, PSA 111.43, QED 0.28
Compound (SMILES): Cc1cc(C)cc(N2C(=O)N(CC(=O)c3ccc(Br)cc3)c3ccccc3S2(=O)=O)c1
InChIKey: HJMYIUHNCXCDCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.39, ALogP 5.08, HBA 4, HBD 0, PSA 74.76, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: SCYHTZWZOCYEAB-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.58, ALogP 2.49, HBA 8, HBD 2, PSA 119.64, QED 0.48
Compound (SMILES): CCOc1cccc(C(=O)N(Cc2ccc(CC)cc2)C2CCS(=O)(=O)C2)c1
InChIKey: OYXXUEXPYMSEGM-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 401.53, ALogP 3.48, HBA 4, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: MIQLCZCQZYEJQT-GOSISDBHSA-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 325.42, ALogP 1.95, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(CN3CCOCC3)CC2)c1
InChIKey: VVKPZXQJPBTJNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.46, ALogP 2.88, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CC(C)c1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIKey: PIZCYVWGGONAKK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.48, ALogP 4.34, HBA 5, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): CCc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: DPILUIFGRBOJKZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.53, ALogP 3.41, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): COc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1OC
InChIKey: DHQIMCDUZZHFPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.33, ALogP 3.53, HBA 7, HBD 0, PSA 87.59, QED 0.52
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
InChIKey: HWKKZCHYRYRTDM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 2.17, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cc(C)n1
InChIKey: IYZQGLNWAUPPPQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.39, ALogP 3.08, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Br.Br.c1cc(Cc2cnc[nH]2)ccn1
InChIKey: CYNKWHIKNDIVDR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCOC(=O)c1noc2ncn(CC(=O)Nc3ccc(C)c(F)c3)c(=O)c12
InChIKey: AHFXYGOIBKYVIU-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 374.33, ALogP 1.65, HBA 8, HBD 1, PSA 116.32, QED 0.67
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: ZUKTYHOVEQVZPF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1cc2ccccc2cc1O
InChIKey: DBYOJRHWEJEBCL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: UZBZTTPBOPTMDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.94, HBA 5, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1
InChIKey: BSEAOPDOYCCWRG-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 440.44, ALogP 2.05, HBA 8, HBD 1, PSA 139.54, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCO)c2c1
InChIKey: GNTXTGMDAOXSPJ-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 186.21, ALogP 1.57, HBA 2, HBD 2, PSA 59.81, QED 0.75
Compound (SMILES): CCN1CCN(C(c2ccccc2Cl)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: OXILOGNUFKSAJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.95, ALogP 2.89, HBA 6, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)c1
InChIKey: JHUPVXLRGRANSC-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 404.88, ALogP 3.87, HBA 6, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-VIFPVBQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1.[I-]
InChIKey: IHTCZSNKQINGDD-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1cc(OC(C)C(=O)NCCc2c[nH]c3ccccc23)c2c(C)cc(=O)oc2c1
InChIKey: MFIFALKLGXNXSM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.47, ALogP 4.02, HBA 4, HBD 2, PSA 84.33, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: HKFCHCNFAUGEHC-QHCPKHFHSA-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 453.54, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): Clc1cccc(SC2CCNCC2)n1
InChIKey: GGALEXMXDMUMDM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 228.75, ALogP 2.58, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: QANTZTGEZPBHOX-QGZVFWFLSA-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 386.45, ALogP 2.33, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21
InChIKey: VETDFXHLUSOKRS-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 512.61, ALogP 3.32, HBA 6, HBD 1, PSA 93.41, QED 0.37
Compound (SMILES): Cc1nc(N2CCCC2)ncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YGPPKVCCYPZHHZ-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 385.9, ALogP 3, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): CC(=O)Nc1nnc(SCc2cc(=O)c3cccc(Cl)c3[nH]2)s1
InChIKey: KDDUZLPWKXBKBC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.86, ALogP 3.28, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)ncn3n2)cc1
InChIKey: JOELCEFLICVXEI-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 390.4, ALogP 1.28, HBA 8, HBD 1, PSA 103.41, QED 0.53
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: SBEPQYBRFJHCEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468, ALogP 4.07, HBA 6, HBD 1, PSA 57.94, QED 0.57
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-RYACRXIZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)cc1Cl
InChIKey: HWEZWFQTJGJLEW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.85, ALogP 3.86, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: UPPAGEGUGLRVSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 358.51, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2-c2nc(-c3ccc(C)cc3)no2)c1
InChIKey: ITMBVQFXGYOBKF-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 385.42, ALogP 4.97, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1)c1ccc2c(c1)OCO2
InChIKey: WXLLKFVGXUICLQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 484.99, ALogP 6.1, HBA 7, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)c1ccc(F)cc1
InChIKey: CSSIPTQWUFCDLE-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 389.52, ALogP 4.9, HBA 5, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): O=C(CSc1nnc2ccccn12)NC(=O)c1ccccc1Cl
InChIKey: KXBBEVUQNZIPMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.8, ALogP 2.43, HBA 6, HBD 1, PSA 76.36, QED 0.73
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1cccc(OC)c1
InChIKey: MRKXNDIAVHCWQX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.46, ALogP 2.47, HBA 6, HBD 0, PSA 89.29, QED 0.68