lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
InChIKey: OUTWDXPGWJBTIY-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 2.38, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1
InChIKey: KIBDGEKEEADUBL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.49, ALogP 3.63, HBA 7, HBD 1, PSA 102.39, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C
InChIKey: ARCZVGSSHYDAMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.4, ALogP 3.6, HBA 6, HBD 0, PSA 86.77, QED 0.61
Compound (SMILES): CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIKey: CGMOMSVSXUYEAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 3.74, HBA 8, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUNHAEBTZDISGG-ZNIBHDIESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 658.77, ALogP 6.15, HBA 5, HBD 1, PSA 87.64, QED 0.2
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: YZPNUYIMLUURTL-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2
InChIKey: HDKYENRYTVXCNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.47, ALogP 2.8, HBA 6, HBD 1, PSA 54.35, QED 0.93
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: AFSPDMVYLXZASM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CC(C)(C)NC1=NN=C(c2cc3ccccc3o2)CS1
InChIKey: IIQIUUMIPHKIBY-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 287.39, ALogP 3.63, HBA 5, HBD 1, PSA 49.89, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIKey: PXSRGZWFGBSBAF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 4.51, HBA 7, HBD 1, PSA 79.04, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccccn1)c1nnnn1C(C)(C)CC
InChIKey: NJNJUICIRCEDCM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.5, ALogP 3.82, HBA 6, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1
InChIKey: CULAJLZTHFJYDC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.37, ALogP 2.86, HBA 6, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCCC3)c(C)o2)cc1
InChIKey: JMFXYJNLLGLKFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.45, ALogP 3.81, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCN=C(S)NN=C(S)NCc1ccccc1
InChIKey: HNVKQXJBINMTGG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 268.41, ALogP 1.87, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: KQFYHRRRDOSWKM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  86100 nM (pChEMBL 4.065000057220459)
Descriptors: MW 445.59, ALogP 3.23, HBA 7, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccs3)sc2c1
InChIKey: KESLFXKGVCKTDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.51, ALogP 5.3, HBA 7, HBD 1, PSA 83.64, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccco4)cc3)o2)cc1
InChIKey: JMVAFHCDNYMVNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 4.56, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(OC(=O)c2cccs2)c1
InChIKey: YBNAFIMLXZHNTP-XNTDXEJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.31, ALogP 4.74, HBA 5, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)no1
InChIKey: PPAAKEYCBKGPQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.31, ALogP 2.79, HBA 5, HBD 1, PSA 78.92, QED 0.9
Compound (SMILES): Cn1cccc1-c1nc2cc(NC(=O)c3ccco3)ccc2[nH]1
InChIKey: HFPQSJJQIBJEPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.33, ALogP 3.41, HBA 4, HBD 2, PSA 75.85, QED 0.61
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3ccccc32)c1C
InChIKey: BZHUUIUCHDNUNV-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 312.37, ALogP 3.01, HBA 3, HBD 1, PSA 62.4, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: AHAXTSJEUDPYDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.46, ALogP 3.72, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIKey: PMGQWSIVQFOFOQ-WLHGVMLRSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)OCC(C)C)c1ccc(C(=O)OC)cc1
InChIKey: FRCSIXUCMUVAOY-LICLKQGHSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.51, ALogP 5.42, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): Cc1occc1C(=O)NCCc1cccc(Cl)c1
InChIKey: VFVGNSWEEQRLRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.72, ALogP 3.21, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-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 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-OJKKWFBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1
InChIKey: SKXUNYLMUZTGRV-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 432.55, ALogP 4.16, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: GFECOOFCDDVUEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIKey: RMMZDVKPYPICNW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1
InChIKey: KNBJPKFWPNKZJH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 342.26, ALogP 3.49, HBA 7, HBD 1, PSA 136.72, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIKey: GGZKBXVGDIISFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2Cl)=N/C1=C/c1ccco1
InChIKey: QLEKMLKTUBITOD-XYOKQWHBSA-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 272.69, ALogP 2.85, HBA 3, HBD 1, PSA 54.6, QED 0.85
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1cccs1
InChIKey: OVEHKGROSRNRCP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.43, ALogP 3.03, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccoc2)cc1F
InChIKey: MSAYVNPLYDDUJO-ZSVIPDLTSA-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 401.48, ALogP 6, HBA 2, HBD 0, PSA 33.45, QED 0.5
Compound (SMILES): Cc1cc2oc(=O)cc(COC(=O)c3[nH]nc4ccccc34)c2cc1C
InChIKey: GUDGWPWXFGDLCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.19, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: ZVIRWINUYJBDTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 3.71, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RYHCACJBKCOBTJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: CQCYWCWYOWSXIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.34, ALogP 4.94, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1
InChIKey: QEAHKXWHLHDKPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: YIPIUIDGPLBGKB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.54, ALogP 5.46, HBA 6, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-NNHNJENNSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(Br)cc2Cl)cc1
InChIKey: UUJBLBNQCAVMHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.71, ALogP 5.53, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIKey: AWTUHYBYMWXJCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.47, ALogP 4.26, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1
InChIKey: ASTICKBBDNPFLV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.27, ALogP 3.36, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: DQPDYAODTBSTNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.45, ALogP 4.36, HBA 6, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: BKNRUOIDCTYJOB-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.33, ALogP 3.29, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N(C)C)n1
InChIKey: QFOMORMHDMJFDX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.9, ALogP 4.3, HBA 5, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccc(N(C)C)cc2)nc2ncccn12
InChIKey: XPVDPHCZWITFGD-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 371.49, ALogP 5.08, HBA 5, HBD 1, PSA 45.46, QED 0.53
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: GQHXJUAIOJEYRL-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 412.8, ALogP 4.96, HBA 5, HBD 1, PSA 85.19, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1
InChIKey: ITLHDBTVPBSEPI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: GVFCSNMGSRACHX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.32, ALogP 2.66, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(O)c1Cl
InChIKey: ZBAXVXRUUDNYEW-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 351.19, ALogP 2.98, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIKey: ARZYNFQOZNAYTJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 471.63, ALogP 6.14, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: YBFSZAQHMJKSHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 4.17, HBA 4, HBD 3, PSA 100.44, QED 0.55
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1
InChIKey: UDEHQXXDVARLGW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 4.25, HBA 3, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cccs1
InChIKey: MKKQUOFAFVQDCS-NTMALXAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: SHALFGFJUXKVHA-OQLLNIDSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CC(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WGXYPGABRAVDMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.45, ALogP 4.87, HBA 8, HBD 1, PSA 116.09, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: ZFCRYEVPDFFOPM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.44, ALogP 0.82, HBA 8, HBD 1, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: NKPKFCWKSRJYIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.98, ALogP 4.6, HBA 5, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: INKHJSKZTTYTRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.31, ALogP 0.46, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12
InChIKey: ZKMLQDNHMSFULN-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 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WWFNUDVADFQURP-RTYWHZNASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 622.72, ALogP 3.71, HBA 8, HBD 2, PSA 125.2, QED 0.29
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1F
InChIKey: OGHNJJDPWLOSQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.38, ALogP 4.11, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S
InChIKey: AZXPCMOXODOIIV-HZOWPXDZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 3.04, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C
InChIKey: ZETUYIPGZRZFLP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.58, ALogP 6.56, HBA 6, HBD 0, PSA 55.99, QED 0.29
Compound (SMILES): O=C1C(=Cc2cccn2-c2ccccc2)C(=O)c2ccccc21
InChIKey: GOMJZFRPZZCHDO-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 68604 nM (pChEMBL 4.159999847412109)
Descriptors: MW 299.33, ALogP 3.94, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1-n1cccc1
InChIKey: AWACOTGVJWNWGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 3.55, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCC(Nc1ccc(OC)cc1OC)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: SWCLPNQYVYVGGJ-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 347.37, ALogP 1.83, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ILEBZRJHCWQZIX-SFQUDFHCSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 88968 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.47, ALogP 2.83, HBA 6, HBD 1, PSA 99.92, QED 0.74
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: MFVADSLSDROYKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: UGEOBEWCRMXLMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YQIRLDMXXRINIJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NC(C)(C)C)o2)c(C)c1Br
InChIKey: ORAPBDKNXVSWCU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.25, ALogP 3.43, HBA 4, HBD 1, PSA 60.06, QED 0.92
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1
InChIKey: LNAFEIOXUFOCFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.6, ALogP 2.66, HBA 6, HBD 0, PSA 86.96, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: OPSROGXNWRESPK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.48, ALogP 5.4, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1
InChIKey: UGFRFEQDUJGGAA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.11, ALogP 3.49, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cccc(Br)c1
InChIKey: MLQRBLYQVYZPER-SNAWJCMRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.11, ALogP 0.85, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CCOC(=O)/C(=C/C1=C/C(=C/N(C)C)C(=O)O1)C(C)=O
InChIKey: KWRXRTMQQARFPI-GJIIZVESSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.29, ALogP 0.95, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)cc(Cl)c1
InChIKey: XRNGWOHPCLAUBW-ZROIWOOFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.2, ALogP 4.6, HBA 4, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: FFEWMLNNMLQTMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)[C@@]4(CC[C@](C)(C5CC[C@@](O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+]
InChIKey: YPZYGIQXBGHDBH-OYYAPWACSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 751.01, ALogP 6.19, HBA 10, HBD 4, PSA 161.21, QED 0.17
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1
InChIKey: NSQJASUZGGWMDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.47, ALogP 1.98, HBA 7, HBD 2, PSA 114.85, QED 0.39
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.44, ALogP 4.32, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)OCCO2
InChIKey: ZETHTGJGKKWXQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.29, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1
InChIKey: WDTXYNDTDNJONO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.28, ALogP 2.74, HBA 7, HBD 2, PSA 101.16, QED 0.7
Compound (SMILES): O=C(Oc1ccc2c(c1)CN(Cc1ccccc1)CO2)c1ccccc1
InChIKey: KFRJDNFDPOCDFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 4.26, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3ncsc3c2)s1
InChIKey: WSNKWMHNPFNALL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 2.96, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1
InChIKey: WXLWJWKUOICBOB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.9, ALogP 4.83, HBA 6, HBD 1, PSA 83.1, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCl)cc1
InChIKey: VMMDOCYDNRLESP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 211.65, ALogP 2.07, HBA 2, HBD 1, PSA 46.17, QED 0.61