lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1
InChIKey: TYRMMZAVHFLIQF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) 
Measurement: IC50  4679.6 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.53, ALogP 1.93, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: GRYHDPVEPHMKGD-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCC(C)c4ccccc4)cc3nc2s1
InChIKey: SUIGYQDGVCVPMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.57, ALogP 4.89, HBA 7, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1
InChIKey: XBZXBUHLKZKRGP-QHCPKHFHSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 18915 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.57, ALogP 3.67, HBA 6, HBD 2, PSA 74.16, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: UPRBRUSBSZIOGS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase substrate by horseradish peroxidase/choline oxidase-coupled assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.48, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): NC1(C(=O)O)CC(C(=O)O)C1
InChIKey: GGMYWPBNZXRMME-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCC(C)C3)cc1
InChIKey: ZVOHQIVCWAAMJI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.59, ALogP 5.71, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1
InChIKey: NFEXQSRINCTHLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.85, ALogP 2, HBA 6, HBD 3, PSA 130.35, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3cnn(-c4cccc(Cl)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: AQRNZUFKGRWNIE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 635.25, ALogP 6.2, HBA 7, HBD 1, PSA 82.94, QED 0.3
Compound (SMILES): CCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1
InChIKey: OYOXEIQSBJFVIA-ANYFNZRUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.72, ALogP 3.15, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCC(O)CC3)ccc2o1
InChIKey: FEWKPFSYYXLOPG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.37, ALogP 2.77, HBA 4, HBD 1, PSA 66.57, QED 0.94
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc(OC)c1
InChIKey: AMRLAXFJCULSEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.53, ALogP 3.68, HBA 9, HBD 1, PSA 104.7, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1
InChIKey: ROOQRJZSCJIODV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.2, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCC(Oc1ccccc1F)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: PWHPUCDIBIDUEK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-XDPPYWQRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C
InChIKey: XBGSTHPTALDDQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.48, ALogP 4.42, HBA 5, HBD 0, PSA 56.49, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
InChIKey: VHVYRHXPDKAXIW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(Cl)cc3)c(S(=O)(=O)CC(=O)Nc3ccccc3)n2)cc1
InChIKey: WTQPWXWFWPZSND-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 465.96, ALogP 4.91, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCCC(C(=O)Nc3ccccc3Br)C2)s1
InChIKey: RRLOLVFWQFULBU-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 460.4, ALogP 4.56, HBA 6, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(CC(=O)NCCc3ccccc3)C(=O)CC2)cc1
InChIKey: NCEJRUZELJYBHC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 2.38, HBA 4, HBD 1, PSA 71, QED 0.82
Compound (SMILES): CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
InChIKey: UPUDVKWQBVIKBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.5, ALogP 5.42, HBA 5, HBD 0, PSA 49.81, QED 0.46
Compound (SMILES): Cc1c(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: JUZNJLMPVMZQFK-FXMQYSIJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.48, ALogP 3.69, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIKey: WXXZYGGNHUPPNF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.85, ALogP 0.12, HBA 10, HBD 5, PSA 159.51, QED 0.39
Compound (SMILES): Cc1cc(O)c(C(c2ccc(F)cc2)N2CCCCC2)c(=O)n1Cc1ccco1
InChIKey: OPFNBADYICYCBD-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 396.46, ALogP 4.22, HBA 5, HBD 1, PSA 58.61, QED 0.7
Compound (SMILES): CCN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1.Cl
InChIKey: NKIJNHXKWHWTTH-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 343.45, ALogP 2.41, HBA 4, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: PMLZHIACTUDZQD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 594.76, ALogP 4.66, HBA 8, HBD 0, PSA 92.28, QED 0.26
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: GRJCQPUBLJCELA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2ncnc(NO)c12
InChIKey: VDRNYDUPTSTUEE-VXQWBPAUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.3, ALogP -2.06, HBA 11, HBD 7, PSA 191.5, QED 0.14
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1
InChIKey: OUDKAPQOSBGGBA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.35, ALogP 6.68, HBA 5, HBD 1, PSA 73.59, QED 0.29
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1
InChIKey: OBUTVQPXFQUYDZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 5, HBA 5, HBD 0, PSA 56.26, QED 0.36
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: IKXZYLWIHJKPID-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.42, ALogP 4.5, HBA 5, HBD 0, PSA 62.29, QED 0.8
Compound (SMILES): CCn1cc2c(n1)-c1c(oc(C(=O)Nc3cccc(C)c3C)c1C)CC2
InChIKey: ASAXVLUAUJUNBB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.43, ALogP 4.44, HBA 4, HBD 1, PSA 60.06, QED 0.76
Compound (SMILES): CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: CIPSVDDIZOTXGC-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 483.61, ALogP 5.95, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1
InChIKey: LTBGSMYVPRMJBI-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 403.51, ALogP 3.67, HBA 7, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)c1
InChIKey: BUAZWNCFWAZJLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)[C@@H](CO)O1
InChIKey: ISFRADXQNXZIQU-GKCCCYNYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.67, ALogP 5.12, HBA 9, HBD 1, PSA 105.04, QED 0.14
Compound (SMILES): Oc1ccc2ccccc2c1/C=C\c1ccc2c(Br)cc(Br)c(O)c2n1
InChIKey: NGEIVDFIXGKIKP-VURMDHGXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.15, ALogP 6.49, HBA 3, HBD 2, PSA 53.35, QED 0.35
Compound (SMILES): C=C[C@](C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C
InChIKey: WCNCDVQMEQJFGH-OTNIWXAGSA-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 348.53, ALogP 5.04, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1
InChIKey: CNRCKQPXPZEHQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.54, ALogP 3.85, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(NCc3ccc(C)cc3)n3cnnc3n2)cc1
InChIKey: YRGRCASKRWKDBC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.41, ALogP 3.72, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: KVGXIQVITOSXFZ-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 456.95, ALogP 4.03, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1
InChIKey: XDVIBWLRKYNECI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 5.66, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1OC
InChIKey: XPQVVQMKWIKFNY-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 454.98, ALogP 5.39, HBA 5, HBD 1, PSA 52.49, QED 0.39
Compound (SMILES): C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C/C=C1\C(=O)OCC1O
InChIKey: BOJKULTULYSRAS-ACAGNQJTSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CKSWJOLSMZPJMX-UFNKMUOBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 655.77, ALogP 6.63, HBA 5, HBD 0, PSA 71.85, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(CNc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1Cl
InChIKey: POJMAJJTEOZPSW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.81, ALogP 4.39, HBA 4, HBD 3, PSA 83.05, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(-n2c(=O)c(O)nc3ccccc32)cc1
InChIKey: TXSFZZFJHAGVGO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.53, ALogP 3.49, HBA 6, HBD 2, PSA 87.46, QED 0.48
Compound (SMILES): CCOCCCNC(=O)NC(C)c1c(-n2cccc2)sc2c1CCN(CC)C2
InChIKey: HHIRBKULJVWRKA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.58, ALogP 3.7, HBA 5, HBD 2, PSA 58.53, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: LVRMQXNGEYMZQL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.49, ALogP 3.71, HBA 9, HBD 1, PSA 125.94, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2oc3cc(Br)ccc3c2C)cc1
InChIKey: ZAPSBVUUBCFHFI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.27, ALogP 5.2, HBA 6, HBD 1, PSA 90.39, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC(c2cccs2)N2Cc3ccccc3C2=O)cc1
InChIKey: UWHYPHNNDSRCOZ-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 404.49, ALogP 4.68, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)cc(OC)c1OC
InChIKey: ITQXQJKAXRQNHX-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 432.48, ALogP 4.37, HBA 6, HBD 1, PSA 82.82, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c(OC)c1
InChIKey: IIOOUEMFOUJRDD-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 416.93, ALogP 4.76, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CC1CCC2C(=O)OC(Cc3ccccc3)CN2C1c1ccc(Br)cc1
InChIKey: IDEDPGPONCPOBU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.34, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GQDTXJAQTYCECT-BZZCMJIQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 618.73, ALogP 4.74, HBA 7, HBD 0, PSA 93.97, QED 0.27
Compound (SMILES): CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCC[C@@]21C
InChIKey: ORVBSFQTFRBNRP-BPARTEKVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.5, ALogP 5.77, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): CCC12CCCN3CCC4(c5ccc(OC)c(O)c5N(C(C)=O)C4CC1)C32
InChIKey: CITPXCNSMZMNIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.49, ALogP 3.43, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2nc(C[S+]([O-])c3ccc(C)cc3)c(C)o2)cc1
InChIKey: HLQZHWVBJQNWAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.58, ALogP 5.2, HBA 5, HBD 1, PSA 87.42, QED 0.35
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: QBUYNLCTDWCHPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChIKey: BBNYCLAREVXOSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.51, ALogP 4.36, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(P(=O)(O)O)ccc21
InChIKey: ZNQZXIHSJUDIKL-SNVBAGLBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.18, ALogP -0.33, HBA 3, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KUBDPRSHRVANQQ-NSOVKSMOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39850 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.66, ALogP 6.49, HBA 3, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)nn1-c1ccccc1
InChIKey: GCESTEIGCCWYLL-NTCAYCPXSA-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 357.39, ALogP 4.95, HBA 4, HBD 1, PSA 50.94, QED 0.56
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCC(C)C3)cc1
InChIKey: QGSAGSZPOTYDMW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.51, ALogP 5.41, HBA 2, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1ncc(Cl)cc1Cl
InChIKey: FWOGORVQBVNKLR-UHFFFAOYSA-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 = 6266 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.13, ALogP 2.71, HBA 6, HBD 1, PSA 107.25, QED 0.66
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1
InChIKey: TUBZBYGYBBIHCW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 388.47, ALogP 5.29, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): C=C(CC(=O)OC)C[C@]1(CC(=O)OC)CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(OC(=O)c3ccc(Br)cc3)C(CC=C(C)C)(C1)C2=O
InChIKey: ZQQOIYAHSZVRMP-GIIUASLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 773.72, ALogP 8.43, HBA 9, HBD 0, PSA 130.11, QED 0.05
Compound (SMILES): COc1ccccc1C1CC(=O)Oc2cc3c(cc21)OCO3
InChIKey: SDKILBCIMHPKMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 298.29, ALogP 2.86, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): CCOC(=O)Cn1c(=O)n(-c2ccccc2OC)c2nc(-c3cccc(F)c3)nc(C(N)=O)c21
InChIKey: JNKXQIFNVQTOSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.44, ALogP 2.06, HBA 9, HBD 1, PSA 131.33, QED 0.41
Compound (SMILES): COc1ccc(OC)c(NCc2cccn2-c2nnc(N3CCC(C)CC3)s2)c1
InChIKey: FYLYXTYOCGZQNS-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 413.55, ALogP 4.19, HBA 8, HBD 1, PSA 64.44, QED 0.63
Compound (SMILES): O=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)NCc1ccc(Cl)cc1
InChIKey: LENQJXCFGQXFAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.95, ALogP 6.08, HBA 4, HBD 1, PSA 53.82, QED 0.51
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccccc4)o3)cc2[nH]1
InChIKey: WYVZTOVOSNMOFG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.34, ALogP 3.73, HBA 3, HBD 3, PSA 73.82, QED 0.54
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4ccco4)ccc3Cl)nc2c1
InChIKey: DIULYIGRGBVLOW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.78, ALogP 5.3, HBA 4, HBD 1, PSA 68.27, QED 0.54
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIKey: KYEGDCCRPQEFKB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 316.38, ALogP 3.2, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(N)c3)c12
InChIKey: ZXYSSHXDTVFCEN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 341.43, ALogP 2.62, HBA 9, HBD 1, PSA 95.4, QED 0.45
Compound (SMILES): Cl.O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1
InChIKey: KRRISOFSWVKYBF-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 390.41, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)NCc4ccccc4)cc32)c1
InChIKey: KQCXGINQVPDXIV-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 494.62, ALogP 5.56, HBA 3, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): CC(C)(O)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C
InChIKey: NISPVUDLMHQFRQ-OJRKSADQSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.66, ALogP 3.62, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)C=C[C@@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4OC43[C@]12C
InChIKey: IYGKIJUHLXBVCF-NYNAJSPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.59, ALogP 4.35, HBA 7, HBD 1, PSA 98.5, QED 0.38
Compound (SMILES): CC(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12
InChIKey: NOVCVIHKUSKQHJ-GMASTSJYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.5, ALogP 1.53, HBA 8, HBD 5, PSA 161.39, QED 0.43
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: QTQNLCUJHPYSJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.26, ALogP 5.32, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(OC(F)(F)Cl)cc3)n2CCCO)cc1)N1CCCC1
InChIKey: PLLSZBJMFPPUAN-QYQHSDTDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.05, ALogP 4.78, HBA 7, HBD 1, PSA 84.13, QED 0.39
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@H]1CC[C@H]2O
InChIKey: CBMYJHIOYJEBSB-OTCFHACESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3-n3cccc3)CC2)cc1
InChIKey: ZPXMBZQHMZIRIX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 459.53, ALogP 4.08, HBA 6, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3n2)cc1
InChIKey: ADZXIUJLAMZAKC-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 443.5, ALogP 5.56, HBA 6, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)c1
InChIKey: WDTHXLUWNGMUET-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 420.44, ALogP 3.59, HBA 6, HBD 1, PSA 78.15, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)cc1
InChIKey: DJJLKRUJOAMVJV-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 453.56, ALogP 3.22, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): O=C1CS(=O)(=O)C2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccc(F)c(Cl)c1
InChIKey: RDDSIHBVIPXGMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.91, ALogP 3.64, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: LPFPCWVNHXSBMZ-QFIPXVFZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.45, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.83