lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: XHYJWQYODXHYBK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.51, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: PMYPTYKRLZGYCX-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 350.44, ALogP 2.43, HBA 5, HBD 1, PSA 87.42, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
InChIKey: NDYUJMGUQAHBAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 1.35, HBA 9, HBD 0, PSA 89.91, QED 0.73
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: LATAUOIADSTLRG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12
InChIKey: CKDXYSAQOXRATD-FMIVXFBMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.45, ALogP 5.78, HBA 6, HBD 1, PSA 87, QED 0.25
Compound (SMILES): Nc1cccnc1Sc1ccc([N+](=O)[O-])cn1
InChIKey: JVOKFXMOTGUTFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.27, ALogP 2.12, HBA 6, HBD 1, PSA 94.94, QED 0.66
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1
InChIKey: IUOVROCELBMJTJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.12, ALogP 2.98, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1
InChIKey: MATLLOFWKDJLHC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.48, ALogP 5.06, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1
InChIKey: GLQZRHCNYAPSCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCCOC(C)C)cc2)cc1
InChIKey: KLYAHHMPTBLZBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.56, ALogP 3.66, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: BQXWVFCTOSXHMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.33, ALogP 1.95, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: IFEPGESVTUPHMJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.33, ALogP 2.9, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): Fc1cccc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: CCRUVMLFMLUDIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.4, ALogP 4.64, HBA 4, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
InChIKey: OJYISAUOTBLSLB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.62, ALogP 2.68, HBA 7, HBD 1, PSA 114.26, QED 0.57
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: DHHJSSBMRAWXAB-QINSGFPZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.39, ALogP 2.09, HBA 6, HBD 1, PSA 92.09, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1
InChIKey: LFMGFJFIFJAACE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.53, ALogP 4.1, HBA 9, HBD 1, PSA 100.64, QED 0.38
Compound (SMILES): CCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FVHPSHRDPKNAEV-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.45, ALogP 2.51, HBA 6, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1C
InChIKey: ZNZJSSGIBASOHD-YVLHZVERSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.44, QED 0.61
Compound (SMILES): COC(=O)c1nc2ccc(N3CCOCC3)cc2c(C)c1C(=O)OC
InChIKey: GZYKYVFDQFJUKD-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 344.37, ALogP 1.95, HBA 7, HBD 0, PSA 77.96, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1
InChIKey: AVYUVLHWLSMEJX-VOTSOKGWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.7, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=S(=O)(O)c1cc(/N=N\c2cccc3ccccc23)c(O)c2ncccc12
InChIKey: GTBQEEPPEWJTGD-DQRAZIAOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.4, ALogP 4.76, HBA 6, HBD 2, PSA 112.21, QED 0.39
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: LATFRYJUSOEPIV-DEDYPNTBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.53, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccccc2O)nc2ccccc21
InChIKey: WHGWZZZSNDKTSQ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 352.44, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.68
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1
InChIKey: RVLNJSBWGUYYJD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.61, ALogP 5.83, HBA 3, HBD 2, PSA 78.34, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(N)c(C)cc(C)c2n1
InChIKey: RLFAPDISZTWNHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 2.58, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: JPWMUZSDMPUGAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 0, PSA 55.15, QED 0.6
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2cccc(Br)c2)C2=C(O)c3ccccc3C2=N1
InChIKey: WDJHPOCKXSTVQW-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 397.23, ALogP 4.83, HBA 4, HBD 1, PSA 75.73, QED 0.58
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC
InChIKey: XZWWDYDUKQCWOJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.4, ALogP 2.37, HBA 7, HBD 1, PSA 82.18, QED 0.69
Compound (SMILES): COc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)c1OC
InChIKey: NYOOGWYADCDYTN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.56, ALogP 4.07, HBA 6, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): COCCNc1nc(-c2cc(C)c(C)cc2C)cs1.Cl
InChIKey: JMGBQCCHYAUDQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.41, ALogP 3.79, HBA 4, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1
InChIKey: FGYIGBHAOHHCHP-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 316.32, ALogP 2.27, HBA 4, HBD 1, PSA 67.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: XRNZRZSWGFKMKA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19806 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 2.78, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: CLGYTJGIIYMRDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.37, ALogP 1.8, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: MCMSJYVEJOCLNV-QFIPXVFZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.51, ALogP 4.43, HBA 6, HBD 2, PSA 74.16, QED 0.44
Compound (SMILES): Cc1ccccc1OCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WGMFJOZRPPFLRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.41, ALogP 4.21, HBA 5, HBD 1, PSA 81.47, QED 0.3
Compound (SMILES): COc1ccccc1C1CC(c2ccco2)=NN1c1ccccc1
InChIKey: ZTGYFLKXXLDVSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC1C2=NN(/C(C)=C\C(C)=O)C1c1ccc(F)cc1
InChIKey: DVMRNCHNWCMWFX-OWBHPGMISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1
InChIKey: VJHQTJSYMUTMEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.42, ALogP 3.88, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2nc1O)N(Cc1cccnc1)Cc1ccco1
InChIKey: IZQUHYRUCKRFQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.6, ALogP 5.16, HBA 9, HBD 1, PSA 105.99, QED 0.3
Compound (SMILES): CCn1ccnc1C[C@@H]1COc2ccccc2O1
InChIKey: UXABARREKCJULM-LLVKDONJSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1
InChIKey: OXGZRRABURDAKT-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 312.44, ALogP 3.47, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(F)c1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: FHANQRFVIQQGLN-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 358.44, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cl.OCCN(CCO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: MCGUJCPEGXSGER-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.41, ALogP 1.44, HBA 5, HBD 3, PSA 68.86, QED 0.59
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NC(C)Cc2ccco2)CC1
InChIKey: MTSDHAPRENYDOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.61, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.72
Compound (SMILES): COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: KCWDMWWTJKXNGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.58, ALogP 2.29, HBA 8, HBD 0, PSA 62.55, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1
InChIKey: PXPTVPPDPSUFIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.71, ALogP 1.76, HBA 4, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1
InChIKey: IIZXXXHROOXRIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.39, ALogP -0.16, HBA 9, HBD 3, PSA 114.31, QED 0.58
Compound (SMILES): CC[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1.[I-]
InChIKey: FLTPLPOFUWNWNN-UHFFFAOYSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.45, ALogP 3.77, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: KHFVLMBXEWCALZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.59, ALogP 5.4, HBA 4, HBD 0, PSA 49.58, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2
InChIKey: HFMGZYULPLCHRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.34, ALogP 2.89, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)CC#N)cc1
InChIKey: LRIQZFOZSQNHBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 0.54, HBA 4, HBD 3, PSA 94.02, QED 0.54
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: FYCYBNNFOJAZJQ-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 331.4, ALogP 1.34, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C
InChIKey: LIYCQLSOUOZORW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.45, ALogP 4.06, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIKey: PHTAMBMUQWHXLX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2
InChIKey: UYPKYWWJTNIEGA-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 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=c1n(S(=O)(=O)c2cccs2)c2ccccc2n1S(=O)(=O)c1cccs1
InChIKey: RCSCXFDKMUFCCD-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 426.52, ALogP 2.4, HBA 9, HBD 0, PSA 95.21, QED 0.5
Compound (SMILES): O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12
InChIKey: BMSQIJFIMYFICP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.27, ALogP 1.65, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: CFGAPKZOVQOXMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.43, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIKey: XPEJGNBNESFSJD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 335.35, ALogP 1.71, HBA 9, HBD 2, PSA 139.42, QED 0.37
Compound (SMILES): Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GGNNFBHVKLYMSL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 387.43, ALogP 3.41, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NC2CCCC2)nc1
InChIKey: QYFFDMJWRKDSJF-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: REMLTJGOONPABB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: LFYDVSVCBLVHKM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 3.94, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: NQBINQNEBDVFFF-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.57, ALogP 2.67, HBA 7, HBD 0, PSA 71.85, QED 0.62
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccccc1
InChIKey: CMAAHZZCXLPNLF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.44, ALogP 1.99, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccco2)ccc2nonc12
InChIKey: NUWCYVCWCZBGOO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8524 nM (pChEMBL 5.070000171661377)
Descriptors: MW 260.21, ALogP 2.34, HBA 7, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: PYXLMBZKGJVRMV-BDNXLJGCSA-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 479.6, ALogP 2.92, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1
InChIKey: PCUWFOJQVLISFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.25, ALogP 3.44, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cc1F
InChIKey: UTBIIZNCLGBTFG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.37, ALogP 5.58, HBA 5, HBD 0, PSA 65.47, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1O)N(C1CC(=O)N(c3ccccc3)C1=O)CC2
InChIKey: NAMUXVGCWMQULM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 458.51, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: FUPGQEMJIGUBGO-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 242.27, ALogP 3.21, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12
InChIKey: JUVLLUSYCAOUAI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 302.38, ALogP 3.28, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
InChIKey: BTMUIAIHNHORNA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.57, ALogP 3.77, HBA 7, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)C12Cc1ccccc1N1CCN(c3ccccc3)CC12
InChIKey: YIGDWECLHXUZDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 4, HBA 4, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c(C)c1
InChIKey: JKRSMRLHGTUEHP-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 383.47, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c1C
InChIKey: BOCXAQMOJAWFRQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.64, ALogP 2.69, HBA 9, HBD 1, PSA 97.52, QED 0.64
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: ZNIBIJIBEXSCNO-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)C(NCC(C)(C)CN(C)C)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: DRINOBSLEYVATG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.51, ALogP 3.55, HBA 4, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: VAMRPHSJMFBISQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.49, ALogP 1.94, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: JLLNQGPCINPOPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.6, ALogP 4.32, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIKey: AXMIOSGJYTUHNK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.52, ALogP 3.16, HBA 6, HBD 0, PSA 89.71, QED 0.58
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(N3CCOCC3)c2c1C.O=C(O)C(=O)O
InChIKey: WQBGHYKUUAVUOL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.47, ALogP 1.98, HBA 7, HBD 0, PSA 50.72, QED 0.85
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1
InChIKey: AIZWMEZQJPIOCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 4.04, HBA 7, HBD 2, PSA 89.28, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccc(C)cc1
InChIKey: NRFRKRXQLASGDG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.48, ALogP 3.94, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: IMPQPQKUDMOZHV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.13, ALogP 1.99, HBA 3, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1
InChIKey: DKBGQNBFTTWCPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 3.07, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: ONYNAIARXVJBQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1O
InChIKey: VSCJFNFMZIGCND-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.33, ALogP 4.2, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1cccn2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)nc12
InChIKey: FPLNNVHPIOFWGQ-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 341.41, ALogP 4.49, HBA 3, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: LAXXAHXWOITESI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.2, ALogP 2.8, HBA 3, HBD 1, PSA 62.3, QED 0.93