lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)s1
InChIKey: ISVDOQKTFXQLMX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.91, ALogP 3.75, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc[nH]n1
InChIKey: NITHYHCKORHQOL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 1.54, HBA 5, HBD 2, PSA 108.05, QED 0.87
Compound (SMILES): Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C
InChIKey: CZENQEBSMFTWFN-XDJHFCHBSA-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 492.6, ALogP 6.23, HBA 5, HBD 0, PSA 48.8, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: YMYATPIQITWZDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 5.63, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIKey: XIPZXLGTKMCWPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 4.18, HBA 7, HBD 1, PSA 101.47, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c(OC)c1
InChIKey: ZFAVYDDZBIBVLJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.62, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.32
Compound (SMILES): COc1ccc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1
InChIKey: PNWASFJIVFGXGH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.37, ALogP 3.38, HBA 2, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1
InChIKey: OCPXVDAZLOMXLU-WIXUPIFPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.33, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
InChIKey: CSRRIYMZCVJAAV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 846.08 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.51, ALogP 4.94, HBA 7, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: KHVQUHHUBSERNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.32, ALogP 3.18, HBA 5, HBD 0, PSA 60.07, QED 0.73
Compound (SMILES): CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIKey: IWJZMWXXLWXWNA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 369.47, ALogP 0.9, HBA 6, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: NABYVJMBLXSUHF-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 380.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CCC1(C)N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIKey: WZZIWDXHFLCAFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 2, PSA 63.08, QED 0.89
Compound (SMILES): CCOC(=O)c1nc(O)c2ccccc2c1O
InChIKey: BOBTXTQSXBWIOR-UHFFFAOYSA-N
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 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 233.22, ALogP 1.82, HBA 5, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: OPPCVEVPKHRJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.47, ALogP 3.69, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(CC)c1-c1cccs1
InChIKey: BCDLCNCAEWYMNQ-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 = 13134 nM (pChEMBL 4.880000114440918)
Descriptors: MW 391.54, ALogP 5.53, HBA 6, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIKey: CCSYJAAISBSGQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.02, ALogP 3.28, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VLGIHPDIKKJWQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.91, ALogP 4.2, HBA 6, HBD 0, PSA 64.38, QED 0.56
Compound (SMILES): CCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: GDBACTKUHTUEGA-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 1, PSA 75.76, QED 0.66
Compound (SMILES): COC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: AFNFSTJCGKLWEL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 372.81, ALogP 2.87, HBA 5, HBD 1, PSA 79.2, QED 0.84
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: ADNFPHDFCQHUOV-XGQLODEDSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.58, ALogP 2.84, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): CCCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: GTWSCLQFFKZSNB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.52, ALogP 3.16, HBA 8, HBD 1, PSA 117.42, QED 0.44
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1Cl
InChIKey: HCAWEHHJTCEEPF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.24, ALogP 4.86, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21
InChIKey: XDIJFTWBSBJILS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.47, ALogP 3.53, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: YLAKAILXHFFTNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.48, ALogP 3.72, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(Oc1ccc2oc(=O)sc2c1)c1ccccc1F
InChIKey: PXVLCFQXIMMCOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.27, ALogP 3.21, HBA 5, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): CC(=O)/C(=C\c1ccccc1F)C(=O)c1ccccc1
InChIKey: IBJJYSODAGTBGJ-RVDMUPIBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.29, ALogP 3.68, HBA 2, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): O=C(NCc1cccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: XEFVRWDSWFRYER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.04, ALogP 2.96, HBA 6, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2n2cnnc12
InChIKey: ALESBIISZUYLNK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 1.93, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-RJVBPIPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): S=C1SCN(Cc2ccco2)CN1Cc1ccco1
InChIKey: QHZVNNJHHNXSPY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.4, ALogP 3.12, HBA 5, HBD 0, PSA 32.76, QED 0.81
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: YQAIJAIHGQFCME-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 465.58, ALogP 2.38, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: OEWBVHQZAIHBFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Clc1cccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: GFDWWYBVXNRTNW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.83, ALogP 5.17, HBA 5, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): COCCNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ODINVBCGRAXGSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: HIJRXVCKOPPSKV-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 424.48, ALogP 3.34, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIKey: DLTJNAQQRKNCRQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.3, ALogP 2.65, HBA 7, HBD 3, PSA 115.3, QED 0.42
Compound (SMILES): O=Cc1ccccc1OCCOc1ccccc1C=O
InChIKey: YXPZEGOFLHNCCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)C(=O)CCC1
InChIKey: ZGHPSPZDXBQRMT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 4.19, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: PKHIVMHGXYJLEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.5, ALogP 2.75, HBA 7, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1
InChIKey: BLNVPVBRBVPWPF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.45, ALogP 4.48, HBA 7, HBD 0, PSA 78.11, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1
InChIKey: NROLNUQBIBNEAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.36, ALogP 3.77, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Brc1ccc2nc(-c3c[nH]c4ccccc34)cn2c1
InChIKey: TVOQQCQDXGJVJN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 312.17, ALogP 4.25, HBA 2, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: YDNKNLRLWFNANL-JXAWBTAJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.43, ALogP 3.24, HBA 7, HBD 0, PSA 95.43, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1
InChIKey: RPNTXLVUBUVFHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.9, ALogP 3.96, HBA 7, HBD 0, PSA 70.12, QED 0.42
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1
InChIKey: JJBVPOUZGBULCY-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.55, ALogP 3.29, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIKey: WNXZDXDCJNQWQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 2.92, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc21.Cl
InChIKey: IXSBSJKHCAZWOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 3.59, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCc2ccco2)cc1
InChIKey: JMMUTGXDYHSTBB-ULJHMMPZSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.5, ALogP 4.98, HBA 6, HBD 1, PSA 87, QED 0.25
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: LKVKVGFFQMECQV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.31, ALogP 2.64, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(C)n(Cc2cccc(F)c2)c(=O)c1C#N
InChIKey: DDUXHSKYHKASIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.28, ALogP 2.52, HBA 3, HBD 0, PSA 45.79, QED 0.83
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: YYGHISZHOVFORD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 3.82, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): CCN(CC)CCn1c(NCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21
InChIKey: AWZHEICVGLZJBJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  11370 nM (pChEMBL 4.943999767303467)
Descriptors: MW 452.61, ALogP 5.39, HBA 6, HBD 1, PSA 50.91, QED 0.31
Compound (SMILES): O=c1oc2ccccc2c(O)c1CN1CCCCC1
InChIKey: ZZUCJGSOKDNIEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.3, ALogP 2.48, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: AVSYRGUXUGNSSJ-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 346.39, ALogP 3.39, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
InChIKey: MPHPHYZQRGLTBO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3836.5 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.36, ALogP 2.06, HBA 4, HBD 0, PSA 56.22, QED 0.79
Compound (SMILES): CSc1nnc(-c2cccc(NC(S)=NN)c2)o1
InChIKey: DPXRMSNVSJBIKH-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.37, ALogP 2.03, HBA 6, HBD 3, PSA 89.33, QED 0.2
Compound (SMILES): C=CCn1c(SCC#N)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: UQELQRCDHORXNM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10085 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.55, HBA 5, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1
InChIKey: BLGRDCIMLYXWFQ-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 514.61, ALogP 5.54, HBA 7, HBD 1, PSA 97.02, QED 0.32
Compound (SMILES): O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: AQTWXECSKSZRRN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 5.13, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CC(C)C(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: PHIORMIWMSGPNH-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 364.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1
InChIKey: OUPWYEZGLXGOCJ-QINSGFPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.35, ALogP 4.47, HBA 3, HBD 0, PSA 40.17, QED 0.78
Compound (SMILES): Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: YRIPMJIUOGUPRQ-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 269.13, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: FSLGRBRKNHOUFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.3, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1
InChIKey: MNFHOBFSYCPUHO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2cccnc2)cc1
InChIKey: VRTLXPYNFWQBOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.39, ALogP 3.22, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
InChIKey: NVMIBYLXLVBCEV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2914 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.39, ALogP 3.85, HBA 7, HBD 2, PSA 93.05, QED 0.57
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: PVSZILJUJHCSJB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 481.53, ALogP 3.75, HBA 10, HBD 3, PSA 162.08, QED 0.12
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=O
InChIKey: CGOOBMZFTRIDGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 0.6, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIKey: YAHHFWGBZGKXKT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 3.46, HBA 6, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc1
InChIKey: ADZSGAYQELWUNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.54, ALogP 3.62, HBA 5, HBD 0, PSA 77.3, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-IFIJOSMWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1.Cl
InChIKey: IYXVOJRVSKTPOB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.56, ALogP 3.49, HBA 6, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nc2ccccc21
InChIKey: FSNNDSGFFABAIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.46, ALogP 4.96, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccccc1-c1nccc(N2CCN(C)CC2)n1
InChIKey: AQVUCFQOBDWDDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 1.9, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: WGDBIDHOWKJHIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 343.82, ALogP 3.19, HBA 4, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12
InChIKey: TYSAGRJFWOOULB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.38, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.61
Compound (SMILES): Nc1ccccc1C#Cc1ccccc1
InChIKey: BZDTZZOSIAUOBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.25, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): Nc1cc(-c2nn[nH]n2)ccc1F
InChIKey: SPFBMNKRQFPDGH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 179.16, ALogP 0.59, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CCCN1CCN(C(c2cc3cc(OC)ccc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: VJUKKUAJWBATMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.6, ALogP 3.56, HBA 9, HBD 1, PSA 92.43, QED 0.57
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O
InChIKey: GBLVKBRGKYZKBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.32, ALogP 3.59, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: KITLJADJBCOBFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.61, ALogP 2.87, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12
InChIKey: ZOKBHFIHDFACHC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 389.57, ALogP 4.36, HBA 7, HBD 1, PSA 59.22, QED 0.5
Compound (SMILES): N=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: PNQCPIOPGWASOW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.22, ALogP 3.62, HBA 5, HBD 2, PSA 84.3, QED 0.35
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1Cc1ccccc1
InChIKey: QUYCETSYSJOKIN-XNTDXEJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2OC)CC1=O
InChIKey: ZCVLACAWCLNOML-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.61, ALogP 5.99, HBA 5, HBD 0, PSA 56.59, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCOCC3)n2)cc1OC
InChIKey: PYAAODFFUMGGDG-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 443.45, ALogP 3.13, HBA 7, HBD 0, PSA 73.78, QED 0.5
Compound (SMILES): Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)c(NC(=O)CCl)s1
InChIKey: AXWMALUHKXRUHD-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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.88, ALogP 4.76, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIKey: PWCBUWOCFHHGET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 2.4, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1
InChIKey: ZRTNXVKCKMCNAU-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 284.34, ALogP 2.81, HBA 6, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: HWTACWHZJPRIKR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1OC
InChIKey: JKHKQIAYPUWKIB-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 369.34, ALogP 3.02, HBA 6, HBD 0, PSA 56.71, QED 0.83