lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccccc2F)CC1
InChIKey: SXQAWNNSDODFPN-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 482.58, ALogP 3.12, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc(CNc3nc[nH]n3)cc2)ccc1OCc1ccccc1
InChIKey: RUVLVBOFYAGATG-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 415.5, ALogP 4.62, HBA 6, HBD 3, PSA 84.09, QED 0.35
Compound (SMILES): CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: BBLMWNRDFUEGRR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.34, ALogP 2.56, HBA 6, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): COCCn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SHBPNHZFBOZWQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.44, ALogP 2.68, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1
InChIKey: ZXCXWTFANXRDTI-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 287.38, ALogP 3.6, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
InChIKey: WOLWGNMJDXDABB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.56, ALogP 1.63, HBA 8, HBD 1, PSA 97.02, QED 0.51
Compound (SMILES): CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: DKFCGBIMEZYWMG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 500.44, ALogP 3.75, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1
InChIKey: ISKKOLCOVRCFQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.41, ALogP 3.71, HBA 5, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): c1ccc(-c2cc3c(-n4cccc4)ncnc3o2)cc1
InChIKey: YENSLLPLIAMTRS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.28, ALogP 3.68, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1
InChIKey: QDXOXBNNNAHFHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.57, ALogP 3.94, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
InChIKey: VZJKHXKVSRZPSC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.46, ALogP 3.02, HBA 7, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): Cc1ccc2c(C)nc(SC(C(=O)c3ccccc3)c3ccccc3)nc2c1
InChIKey: WQPKOZUXNMBWLU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.5, ALogP 5.96, HBA 4, HBD 0, PSA 42.85, QED 0.24
Compound (SMILES): Cn1ncc(Br)c1C(=O)NC(=S)N1CCN(c2ccccn2)CC1
InChIKey: UZMLYSNWSBRELZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.31, ALogP 1.41, HBA 6, HBD 1, PSA 66.29, QED 0.76
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: IKICXBRNLCTRJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): CCOC(=O)c1cnn2c(N)c(C#N)nnc12
InChIKey: ODZNYDIAWWYJNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 232.2, ALogP -0.25, HBA 8, HBD 1, PSA 119.19, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1
InChIKey: IIMKLYZPCPBVJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 2.81, HBA 9, HBD 2, PSA 115.58, QED 0.39
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O
InChIKey: JQGFAXIHUAJDDX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.31, ALogP 2.57, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCC(C(F)(F)F)CC2)nc1
InChIKey: DXVKCLUXZVAXTD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.82, ALogP 5.16, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1N1CCCCC1
InChIKey: KGBXGQJLQZFTGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.37, ALogP 4.69, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ONKSJAPCWBFMMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.55, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.61
Compound (SMILES): CN1CCN(N=C(S)Nc2ccc(OC(F)F)cc2)CC1
InChIKey: GLNSIKJCDQACOX-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.15, HBA 4, HBD 2, PSA 40.1, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QCPOEAXDFJSNGY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.32, ALogP 3.27, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): Cc1cc(C)n2c(SCc3cccs3)nnc2n1
InChIKey: HXXKAXYNAXIYQG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.39, ALogP 3.09, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCn1c(S)nnc1-c1ccoc1C
InChIKey: RGBAHSPETWCIOA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.27, ALogP 2.16, HBA 5, HBD 1, PSA 43.85, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: JGBSDGVWGWUGED-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.27, ALogP 2.21, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccc(F)cc1
InChIKey: BGAUEDYZGYQIDJ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.36, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: PREYRGJHMBHTNF-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.88, ALogP 4.34, HBA 5, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)C1
InChIKey: SXPDAFKKIVJWOR-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 389.52, ALogP 3.81, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: LUNAPIQNCVVJLA-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 395.51, ALogP 2.05, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1
InChIKey: SNNFIGRELJADTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.15, HBA 5, HBD 0, PSA 66.65, QED 0.81
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1.O=C(O)C(=O)O
InChIKey: BMYXOJGYVPJTMX-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 382.38, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIKey: FAJIQLFQJVHHCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.94, ALogP 2.93, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(O)n1
InChIKey: CPTRFQPGJOEWBC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 211.17, ALogP 0.36, HBA 6, HBD 1, PSA 85.72, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1C(=O)NC1CCCCC1
InChIKey: LGONQXDUJIWOBY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.4, ALogP 3.65, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CCOC(=O)CC(c1ccc(N)cc1)n1c(C)ccc1C
InChIKey: RGSGKYLEGHZUBS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.38, ALogP 3.23, HBA 4, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): CCCc1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: SSXDTKWIPGAXBK-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 246.31, ALogP 2.46, HBA 4, HBD 1, PSA 66.14, QED 0.87
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: GAXFRDJCIUIVPY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.69, ALogP 3.77, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: BPTZRRPONMSESG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.44, ALogP 2.94, HBA 6, HBD 0, PSA 71.58, QED 0.53
Compound (SMILES): O=C(CSc1nc(-c2ccccc2F)nc2nc[nH]c12)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: UDNNHZBKXIWINI-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 482.76, ALogP 5.85, HBA 5, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): CCOc1ccccc1C(=O)N1CCN=C1SCc1cccnc1
InChIKey: MBGRQJCZDIVYBX-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 341.44, ALogP 3.23, HBA 5, HBD 0, PSA 54.79, QED 0.84
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1Cl
InChIKey: QFKROOVFQAGBOU-BQYQJAHWSA-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 319.74, ALogP 2.81, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cncs1
InChIKey: MPDKTTQMJMCPIH-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 303.17, ALogP 4.2, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIKey: DKDGLTCLCCJFQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 3.79, HBA 6, HBD 0, PSA 89.71, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1
InChIKey: ZHLGRXDFLBUPOK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.6, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Cl)cc1
InChIKey: LAWJKUUBGLZSBZ-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 404.88, ALogP 4.95, HBA 6, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): N#C/C(=C\c1c(F)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N
InChIKey: JJTUXASHJHPLCL-DTQAZKPQSA-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 = 28870 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.84, ALogP 5.39, HBA 5, HBD 0, PSA 70.33, QED 0.42
Compound (SMILES): c1ccc2oc(-c3ccc(Nc4nc(N5CCCCC5)nc(N5CCOCC5)n4)cc3)nc2c1
InChIKey: LJGDNAQCBSIBGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.54, ALogP 4.25, HBA 9, HBD 1, PSA 92.44, QED 0.47
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)cc1C
InChIKey: KHEXFKJNYBIOTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.54, ALogP 4.13, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: OBSGQVDNNQIQDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 4, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCCC2
InChIKey: RQDGRTPDSIYUKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.4, ALogP 4.12, HBA 3, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1
InChIKey: MAMXMDVLRIWXNO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.55, ALogP 2.52, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ANEVNTVNBOUJDP-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 235.33, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCc1cc(O)nc(SCc2cccc(C)c2)n1
InChIKey: QOZQWKQXLVHPLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.39, ALogP 3.74, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: VLJLVHOWNLXNQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.14, ALogP 2.97, HBA 6, HBD 1, PSA 98.26, QED 0.43
Compound (SMILES): N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: BKDKGEYABKVUPM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.47, ALogP 2.15, HBA 5, HBD 1, PSA 99.5, QED 0.8
Compound (SMILES): CCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: TZVRWMPUYDDJGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.4, ALogP 2.04, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)c1C
InChIKey: QUWKNKPTKOXIAF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3840 nM (pChEMBL 5.415999889373779)
Descriptors: MW 392.46, ALogP 3.14, HBA 5, HBD 0, PSA 62.99, QED 0.64
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cn(C)nc2-c2ccccc2)C1
InChIKey: KSORGAHSMHRMGC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.53, ALogP 4.55, HBA 5, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: YMFNDJVOMIIMQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 542.06, ALogP 6.77, HBA 7, HBD 1, PSA 81.93, QED 0.22
Compound (SMILES): COc1cccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)c1
InChIKey: LSDJODVUYPZIIG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.45, ALogP 3.68, HBA 5, HBD 2, PSA 52.08, QED 0.8
Compound (SMILES): O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: IUKYQHIEPAGFLF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.44, ALogP 1.29, HBA 5, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIKey: HBPMOCZBXBSACC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.55, ALogP 3.94, HBA 6, HBD 0, PSA 62.47, QED 0.6
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccccc3Br)o2)c1
InChIKey: XYCHLHGFLHXEDT-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 374.19, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1
InChIKey: XCYGMOCSLBGADA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 3.64, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccccc3)=Nc3nc(-c4ccccc4)cn32)cc1
InChIKey: QRZLLWWAWLALDP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.51, ALogP 5.73, HBA 4, HBD 0, PSA 33.42, QED 0.44
Compound (SMILES): CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-]
InChIKey: IUQAOYLGFPTEJA-UHFFFAOYSA-M
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 340.83, ALogP 3.93, HBA 2, HBD 0, PSA 30.18, QED 0.52
Compound (SMILES): Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1
InChIKey: OAMUSPXLCOGKBP-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 378.41, ALogP 5.17, HBA 6, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): Cc1nnc(NC(=O)CSc2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: WRMYSPXRPJXJDV-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 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N
InChIKey: RXTPKFVAMSEKLT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.39, ALogP 3.11, HBA 6, HBD 0, PSA 72.21, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCC1CCCO1
InChIKey: HHTKQHWBOUXLMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.48, ALogP 3.82, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: GPMNJQCSNSASOA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.41, ALogP 2.83, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN12
InChIKey: MQSUYHGAVXQXMY-CJPOYQPDSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.46, ALogP 2.12, HBA 7, HBD 3, PSA 129.65, QED 0.51
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: QIUUCAWOLNCVPG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 3.49, HBA 7, HBD 1, PSA 78.79, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCC2
InChIKey: DHDKKNRCKBHABW-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.42, ALogP 2.35, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21
InChIKey: AYPOIRFWTXBBMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.23, ALogP 2.76, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: LSNAWKABVSRULD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.74, ALogP 3.71, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCCC3)C=C2C1=O
InChIKey: FCBMPROIKFXPAS-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.6, ALogP 5.44, HBA 6, HBD 0, PSA 87.47, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C
InChIKey: HKALYMSEJYBBTN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.81, ALogP 3.7, HBA 5, HBD 1, PSA 77.62, QED 0.6
Compound (SMILES): CCSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: AIDQHEPMLNKEID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.35, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCCCCC(=O)NC(N=C(S)N1CCOCC1)C(Cl)(Cl)Cl
InChIKey: KNTDLMGIWNBELZ-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 390.76, ALogP 3, HBA 3, HBD 2, PSA 53.93, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: SOTIYADZYUUCGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.48, ALogP 3.46, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): COc1cc(N=C(S)NCC2CCCO2)c(OC)cc1Cl
InChIKey: BJXITOUVJXFZEW-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 330.84, ALogP 3.04, HBA 4, HBD 2, PSA 52.08, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1
InChIKey: NZPQBADYZFTGOT-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 417.51, ALogP 2.72, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3
InChIKey: KJVFQLVWOAZHEV-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 415.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.59, QED 0.34
Compound (SMILES): Cc1ccc(/C=C2\CC(C)CC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: ZNYUDPJGWDILSJ-XSFVSMFZSA-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 374.55, ALogP 6, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MAIJHNXXYNUJMW-XSFVSMFZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.51, ALogP 4.52, HBA 7, HBD 1, PSA 113.43, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)=C2N)cc1
InChIKey: OOCRHFJAWVGNSW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.47, ALogP 2.88, HBA 8, HBD 2, PSA 131.46, QED 0.47
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): Clc1ccc(OCc2cn3cccnc3n2)c2ncccc12
InChIKey: WEATWSHJRYOINE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.74, ALogP 3.51, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1
InChIKey: TYGWXDDSOQBXNU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 3.86, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): c1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ONYRUSCZUWEZDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): Br.CCOc1ccc(C2=NCC(CBr)S2)cc1
InChIKey: UJBKJNALEBTBGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.22, ALogP 3.34, HBA 3, HBD 0, PSA 21.59, QED 0.8