lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1
InChIKey: HJRVKBPHIYZIJK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C
InChIKey: DYEVIUBAPCNBQZ-WQLSENKSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.28, ALogP 1.76, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: BQQIHAGUYKMXAT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: RDLLUIGPQHVJSD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 463.87, ALogP 4.95, HBA 6, HBD 1, PSA 94.84, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1OC
InChIKey: UDICXUBEONZJND-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): Cn1c(Sc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
InChIKey: KJMDINXKZZGZAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.46, ALogP 4.64, HBA 5, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): CSc1nsc(/C=C/Nc2cccc(Cl)c2)c1C#N
InChIKey: PIVJUWQZDWVUGW-AATRIKPKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.83, ALogP 4.47, HBA 5, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OC)nc32)c1
InChIKey: FNIZIGKWJGTDJC-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 380.43, ALogP 2.98, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: JRSSFTKXCHNVGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.49, ALogP 2.3, HBA 8, HBD 0, PSA 82.67, QED 0.51
Compound (SMILES): CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: PVRHEORPXRBKLG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.55, ALogP 4.48, HBA 7, HBD 1, PSA 83.01, QED 0.75
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)Nc3cc(OC)ccc3OC)no2)cc1
InChIKey: QKBMJXWTFKVSCO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 4.72, HBA 6, HBD 1, PSA 82.82, QED 0.52
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: BABDQDMBZKNMLF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 581.62, ALogP 6.01, HBA 9, HBD 0, PSA 104.51, QED 0.22
Compound (SMILES): CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: OYDMDQQQNDFMEE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.36, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HBQQSGHIYIJHBG-ZACQAIPSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O
InChIKey: IVKGGQWGKCGHCS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1
InChIKey: VRZLMSMBSGRBMV-BWDMCYIDSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4589 nM (pChEMBL 5.340000152587891)
Descriptors: MW 536.5, ALogP 2.59, HBA 9, HBD 2, PSA 200.37, QED 0.31
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: YLMZRAUHKCNUIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 4.34, HBA 5, HBD 1, PSA 47.79, QED 0.6
Compound (SMILES): Br.CCCSc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: TUOMZGMNXIYWPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.38, ALogP 4.5, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NCCO)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ULGLBHLNNGEJFQ-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 306.32, ALogP 0.28, HBA 6, HBD 2, PSA 113.83, QED 0.36
Compound (SMILES): CC(C)N1C(=O)/C(=C/C=C/c2ccco2)C(=O)N(Cc2ccco2)C1=O
InChIKey: NOFSRFCBRFFHJD-KJWHQMAJSA-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 354.36, ALogP 3.21, HBA 5, HBD 0, PSA 83.97, QED 0.61
Compound (SMILES): CC(C)(C)N=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: YSSIOQJALGFKIK-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.44, ALogP 4.93, HBA 2, HBD 3, PSA 36.42, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1
InChIKey: BQTUXRVYFMJTKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.49, ALogP 4.03, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
InChIKey: OUTWDXPGWJBTIY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 11417 nM (pChEMBL 4.940000057220459)
Descriptors: MW 316.79, ALogP 2.38, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1
InChIKey: KIBDGEKEEADUBL-UHFFFAOYSA-N
Target: 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 433.49, ALogP 3.63, HBA 7, HBD 1, PSA 102.39, QED 0.45
Compound (SMILES): CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIKey: CGMOMSVSXUYEAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.39, ALogP 3.74, HBA 8, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NUNHAEBTZDISGG-ZNIBHDIESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 658.77, ALogP 6.15, HBA 5, HBD 1, PSA 87.64, QED 0.2
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: YZPNUYIMLUURTL-UHFFFAOYSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2
InChIKey: HDKYENRYTVXCNE-UHFFFAOYSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.47, ALogP 2.8, HBA 6, HBD 1, PSA 54.35, QED 0.93
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: AFSPDMVYLXZASM-UHFFFAOYSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CC(C)(C)NC1=NN=C(c2cc3ccccc3o2)CS1
InChIKey: IIQIUUMIPHKIBY-UHFFFAOYSA-N
Target: 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 287.39, ALogP 3.63, HBA 5, HBD 1, PSA 49.89, QED 0.87
Compound (SMILES): CCN=C(S)NN=C(S)NCc1ccccc1
InChIKey: HNVKQXJBINMTGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.41, ALogP 1.87, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccs3)sc2c1
InChIKey: KESLFXKGVCKTDC-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 436.51, ALogP 5.3, HBA 7, HBD 1, PSA 83.64, QED 0.43
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(OC(=O)c2cccs2)c1
InChIKey: YBNAFIMLXZHNTP-XNTDXEJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.31, ALogP 4.74, HBA 5, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)OCC(C)C)c1ccc(C(=O)OC)cc1
InChIKey: FRCSIXUCMUVAOY-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.51, ALogP 5.42, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-OJKKWFBASA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1
InChIKey: SKXUNYLMUZTGRV-UHFFFAOYSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.55, ALogP 4.16, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: GFECOOFCDDVUEF-UHFFFAOYSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIKey: RMMZDVKPYPICNW-UHFFFAOYSA-N
Target: 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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 310.36, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1
InChIKey: KNBJPKFWPNKZJH-UHFFFAOYSA-N
Target: 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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.26, ALogP 3.49, HBA 7, HBD 1, PSA 136.72, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIKey: GGZKBXVGDIISFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: RYHCACJBKCOBTJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: CQCYWCWYOWSXIW-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.34, ALogP 4.94, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-NNHNJENNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: GVFCSNMGSRACHX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.32, ALogP 2.66, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cccs1
InChIKey: MKKQUOFAFVQDCS-NTMALXAHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: SHALFGFJUXKVHA-OQLLNIDSSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WWFNUDVADFQURP-RTYWHZNASA-N
Target: Cytochrome P450 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 622.72, ALogP 3.71, HBA 8, HBD 2, PSA 125.2, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S
InChIKey: AZXPCMOXODOIIV-HZOWPXDZSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.43, ALogP 3.04, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCC(Nc1ccc(OC)cc1OC)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: SWCLPNQYVYVGGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.37, ALogP 1.83, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ILEBZRJHCWQZIX-SFQUDFHCSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  6130 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 425.47, ALogP 2.83, HBA 6, HBD 1, PSA 99.92, QED 0.74
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: UGEOBEWCRMXLMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YQIRLDMXXRINIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: OPSROGXNWRESPK-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 396.48, ALogP 5.4, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1
InChIKey: UGFRFEQDUJGGAA-UHFFFAOYSA-N
Target: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.11, ALogP 3.49, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-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 447.44, ALogP 4.32, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1
InChIKey: WXLWJWKUOICBOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.9, ALogP 4.83, HBA 6, HBD 1, PSA 83.1, QED 0.68
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: RNEYIIQDKLIATI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.5, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: JFOMBJHMDGDWLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1
InChIKey: DQLIXJDWGYFKFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.42, ALogP 3.7, HBA 6, HBD 2, PSA 108.85, QED 0.88
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIKey: UBRDMPNJHKWIKF-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.35, ALogP 2.63, HBA 5, HBD 1, PSA 79.62, QED 0.85
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2o1
InChIKey: WHQUGQCBWHAVCO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 176.17, ALogP 2.34, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(C)nn2CCC#N
InChIKey: GFFSJPGNHMYUBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.82, ALogP 4.15, HBA 6, HBD 0, PSA 80.8, QED 0.63
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCc2ccccc2C1
InChIKey: WSRXJULQLSNWJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.37, ALogP 4.21, HBA 5, HBD 0, PSA 63.64, QED 0.49
Compound (SMILES): COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC
InChIKey: BLZNVYNNKSHQAL-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  49590 nM (pChEMBL 4.304999828338623)
Descriptors: MW 350.42, ALogP 4.43, HBA 4, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1
InChIKey: FPTHAWWRKWQGQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.39, ALogP 3.03, HBA 6, HBD 1, PSA 117.82, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: QWVOQHAMECPUOO-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 357.42, ALogP 3.09, HBA 6, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(O)c3c4c(sc3n2)CCCCC4)c1
InChIKey: OHQNHGDOKOMLFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.42, ALogP 4.34, HBA 5, HBD 1, PSA 55.24, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)Oc2ccccc2)c(O)c1)c1ccco1
InChIKey: VAYCPEDBXNETGM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.3, ALogP 3.46, HBA 5, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1
InChIKey: OLGVGIJXHKNNBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.49, ALogP 4.55, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): COc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl
InChIKey: OVQLGKCBWIQXQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.77, ALogP 3.58, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: GINHYDUSSMVIEH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.34, ALogP 3.03, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: LJNOUJWUPLFOIM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.57, ALogP 4.92, HBA 7, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1
InChIKey: LLIQEOSLSNUEPQ-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 = 11129 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.44, ALogP 3.15, HBA 6, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): Cc1c2ccccc2c(CSC(=N)N)c2ccccc12
InChIKey: HXWYHTMSLSSLAO-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 280.4, ALogP 4.43, HBA 2, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): CCc1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: ODZPTRODOSVYCM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
InChIKey: QSYBDNXNOJIKML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 2.72, HBA 4, HBD 1, PSA 75.59, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(O)CC(C)(C)CC1=N2
InChIKey: LYNVANYSMXNIEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 456.59, ALogP 5.97, HBA 6, HBD 2, PSA 71.55, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1
InChIKey: XFQNPVRVZXSQSI-DUFMJAFSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.61, ALogP 5.65, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1
InChIKey: AYFVEDGCZPOUEK-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 304.4, ALogP 3.2, HBA 6, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CC(=O)NN1C(=O)/C(=C\c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-QPJJXVBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1
InChIKey: TURNYEDEOBNEKJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.32, ALogP 1.84, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(S)ncnc3c2c1
InChIKey: NRHNFEIOZFBUID-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67029 nM (pChEMBL 4.173999786376953)
Descriptors: MW 231.28, ALogP 2.41, HBA 4, HBD 2, PSA 50.8, QED 0.5
Compound (SMILES): Nc1c(C(=O)Nc2nccs2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SZZIPXGWHNHVMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.47, ALogP 5.33, HBA 7, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C.Cl
InChIKey: CSUXHYJFQAMTAP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 451.59, ALogP 4.35, HBA 6, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CSCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: CUFPFUHOCYNHNB-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.46, ALogP 4.07, HBA 6, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC1Cc2cc(/C=C3/SC(=S)NC3=O)ccc2O1
InChIKey: ZTFFGGBARGYXIJ-IZZDOVSWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.37, ALogP 2.5, HBA 4, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: GPJPBVZSMJBQEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.52, ALogP 2.33, HBA 7, HBD 1, PSA 107.31, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)NCCC3=CCCCC3)nc3ccccc3c2=O)CC1
InChIKey: LVXOMMOCZYAUFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.65, ALogP 4.29, HBA 7, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2O)c1C
InChIKey: BRCULNLBELTSHR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCN(Cc1ccncc1)Cc1c(O)ccc2ccccc12
InChIKey: WVELZHAEBOZGQP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 3.96, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)nc2c1
InChIKey: VJVIPZICOYQWJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 3.96, HBA 6, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LARSRNLZBNNPEQ-ITNKIYFISA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 714.66, ALogP 5.78, HBA 7, HBD 0, PSA 90.31, QED 0.19