lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: QHTVWVPIFXIBKA-WEVVVXLNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.22, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl
InChIKey: YBNSEMWBQMVUAQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8776 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.21, ALogP 3.21, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 27835 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: LRYHATFXHAUZHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): c1ccc2c(c1)Cn1c-2nc2ccccc21
InChIKey: KXALWURUWCCXLJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 206.25, ALogP 3.07, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O.S=C1NC=NC2N=CNC12
InChIKey: IFEFZCPXSZSSQI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 154.2, ALogP -0.73, HBA 4, HBD 2, PSA 48.78, QED 0.45
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-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 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26530 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: LMGWAOOAXAUGMU-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 372.38, ALogP 3.44, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CZTZKLFOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1ccco1
InChIKey: KDODKHPWPUVORU-XMHGGMMESA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 416.43, ALogP 4.7, HBA 6, HBD 0, PSA 81.34, QED 0.33
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: VGURZRGFTKLITA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 379.49, ALogP 3.96, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: QHTVWVPIFXIBKA-WEVVVXLNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 11403 nM (pChEMBL 4.940000057220459)
Descriptors: MW 375.22, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl
InChIKey: YBNSEMWBQMVUAQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 93486 nM (pChEMBL 4.03000020980835)
Descriptors: MW 323.21, ALogP 3.21, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-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 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: LRYHATFXHAUZHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-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 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): c1ccc2c(c1)Cn1c-2nc2ccccc21
InChIKey: KXALWURUWCCXLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP 3.07, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O.S=C1NC=NC2N=CNC12
InChIKey: IFEFZCPXSZSSQI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 154.2, ALogP -0.73, HBA 4, HBD 2, PSA 48.78, QED 0.45
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  53488.95 nM (pChEMBL 4.271999835968018)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3209 nM (pChEMBL 5.489999771118164)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: LMGWAOOAXAUGMU-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 372.38, ALogP 3.44, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CZTZKLFOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7828 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7616 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-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 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: IAPHBOSWRVYHSF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 53047 nM (pChEMBL 4.28000020980835)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CZTZKLFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-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 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2318.99 nM (pChEMBL 5.630000114440918)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CZTZKLFOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-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 = 5542 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1
InChIKey: VYDKIYBONPPDRB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 48.83, QED 0.71
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(N4CCCC4)c1c23
InChIKey: ULIAXSNTGOPPCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.32, ALogP 3.64, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56