lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: SNUSEFBDJKUCGR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4830.69 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.36, ALogP 1.56, HBA 7, HBD 3, PSA 125.73, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1
InChIKey: HBAKYYPAFFDXGL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccs2)COc2ccccc21
InChIKey: ZNSDCNJMPKNYLO-CSKARUKUSA-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 242.3, ALogP 3.41, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1
InChIKey: YQGXKCNAONWAIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from A2A receptor in human HeLa cell membranes after 30 mins by beta-scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.31, ALogP 2.21, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
InChIKey: DFDZPXSITVUUKS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.08, ALogP 3.72, HBA 6, HBD 4, PSA 87.4, QED 0.26
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: NDVNRMFVHPDGAY-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.91, ALogP 3.98, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: OZYLJAIYPGSIHE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 3.77, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): COc1cccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)c1
InChIKey: CHYVAKAFGGCNES-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 374.47, ALogP 2.7, HBA 8, HBD 1, PSA 72.12, QED 0.76
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RGGFWCJMHSXCCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.58, ALogP 1.94, HBA 11, HBD 1, PSA 116.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1
InChIKey: XRFMZIUCILVPKF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.38, ALogP 2.8, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: CHAKNUAHQDBPFY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 4.5, HBA 6, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: VJENMDSEFQBGFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.34, ALogP 1.96, HBA 8, HBD 5, PSA 170.42, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1
InChIKey: OBXKSTSBVHWUQH-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.55, ALogP 4.29, HBA 7, HBD 3, PSA 79.8, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1
InChIKey: KTOPYRZYHHGYEV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.52, ALogP 1.87, HBA 8, HBD 1, PSA 113.96, QED 0.62
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BXYBJRJCIGHFMM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 4.16, HBA 5, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): CCCN(Cc1ccccc1)C(S)=Nc1ccc(SC(F)F)cc1
InChIKey: FPIKUQZNKFCULG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.5, ALogP 5.83, HBA 2, HBD 1, PSA 15.6, QED 0.29
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1cccc(F)c1
InChIKey: GNFKKJQYSSAUIR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: YKGNFJJJTAQTNP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.31, ALogP 4.31, HBA 5, HBD 0, PSA 73.58, QED 0.48
Compound (SMILES): O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12
InChIKey: NEJPRBOXPIVLNN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.51, ALogP 3.71, HBA 6, HBD 0, PSA 63.39, QED 0.48
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C
InChIKey: BFDRYOWHEXYCIN-VAWYXSNFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3337.35 nM (pChEMBL 5.480000019073486)
Descriptors: MW 372.49, ALogP 4.18, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): C=Cn1ccnc1P(=S)(c1c(C)nn(-c2ccccc2)c1C)c1nccn1C=C
InChIKey: OWJYZVYHLGHHMK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.48, ALogP 2.84, HBA 7, HBD 0, PSA 53.46, QED 0.45
Compound (SMILES): CC(O)CNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: LWJVZQHOAPJZGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.5, ALogP 2.97, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(C)cc2)C3)cc1
InChIKey: QJBJGFACSBPWFU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Nc2ccccc2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: ZYPTVUFGLWEFFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.77, HBA 5, HBD 3, PSA 91.93, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1cnc(Nc2ccccc2Cl)s1
InChIKey: YRYIUNPJGDKLTP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.8, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1
InChIKey: LNUAWVILFHOUFW-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 = 4806 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.81, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: MYPJZNQRXXVXPT-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 343.34, ALogP 2.83, HBA 7, HBD 0, PSA 91.77, QED 0.52
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1
InChIKey: JKDWBMVJDQJSRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.6, ALogP 5.26, HBA 4, HBD 2, PSA 87.57, QED 0.33
Compound (SMILES): N#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: IXSWFOKLLLVEJO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.24, ALogP 2.71, HBA 6, HBD 1, PSA 89.79, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1ccccc1OC3)CC2
InChIKey: USRNXPXBHWOPRO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.52, ALogP 5.08, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1ccc(NC2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1
InChIKey: VOXDPCCVKHNSMP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.9, ALogP 3.7, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: DYBJLCHNPQULLJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.68, ALogP 2.19, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: FLKJDOXVDOATCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 2.05, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: ORKFWVPMGUEYLG-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 373.41, ALogP 4.26, HBA 4, HBD 2, PSA 76.24, QED 0.53
Compound (SMILES): Nc1nc2cc(S(=O)(=O)NC3=NCCCCC3)ccc2s1
InChIKey: LSIIJJCNQUULQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.43, ALogP 2.13, HBA 6, HBD 2, PSA 97.44, QED 0.88
Compound (SMILES): CC(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: DLYCOVWXCITMTN-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 418.52, ALogP 2.99, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2ccccc2n1
InChIKey: ZPRCRZOROVUWAJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): N#CC1(C#N)COC23CCCCC2C1(C#N)C(=N)O3
InChIKey: LRYUMHXJZJBSIH-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 256.26, ALogP 1.45, HBA 6, HBD 1, PSA 113.68, QED 0.7
Compound (SMILES): O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: SVGHCJFDNKNRFW-BJMVGYQFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: YZQWDZOKEIKQTI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.69, ALogP 3.49, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(O)cc(O)nc12
InChIKey: XAGRKPWOKCOLSZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.29, ALogP 2.87, HBA 5, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CC(C)C(=O)N(Cc1cc(O)nc2ccccc12)c1ccccc1
InChIKey: CGDRJAGCDVTZHK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.39, ALogP 4.13, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): CC(C)c1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccnc1
InChIKey: XFQLHRHVJOGHKH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 504.62, ALogP 7, HBA 7, HBD 0, PSA 73.81, QED 0.14
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12
InChIKey: WVJFFHQKDQYWCI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.32, ALogP 2.68, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C
InChIKey: QHLCOFDQBKQDCU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.41, ALogP 4.22, HBA 4, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XUCRLTNRZDEDGH-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 482.54, ALogP 3.42, HBA 5, HBD 3, PSA 113.18, QED 0.3
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1
InChIKey: UHKWGMWSSKKGIZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.44, ALogP 3.34, HBA 5, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C
InChIKey: VCDLJMKDJZHIQC-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 471.59, ALogP 5.09, HBA 6, HBD 2, PSA 88.74, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIKey: BGESRTVIDMTTHW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.54, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1cccc(C(=O)C(C#N)=C(SC)SC)c1
InChIKey: FDWJVAMEZPQFCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.39, ALogP 3.34, HBA 5, HBD 0, PSA 50.09, QED 0.47
Compound (SMILES): COc1cc(/C=C2\OC(=O)c3c(OC)cccc32)ccc1O
InChIKey: MDHLXGPEPIPQNG-ZSOIEALJSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.29, ALogP 3.08, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3Cl)C(=O)N3CCOCC3)cc2c1
InChIKey: UODRUOIDSJVNFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.92, ALogP 4.36, HBA 4, HBD 1, PSA 65.9, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: HDSQUZQTRCBPGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.43, ALogP 2.88, HBA 8, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CCc1cc(C(c2ccc(F)cc2)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: NMJLQMBUDFXZOL-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.54, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1cnc(N)c2c(=O)oc3ccccc3c12
InChIKey: VZLKYPOYSSGXNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.24, ALogP 2.23, HBA 4, HBD 1, PSA 69.12, QED 0.47
Compound (SMILES): C=C(C(=O)c1ccccc1)C(C)C(=C)C(=O)c1ccccc1
InChIKey: QDLBNGYFYGCHOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.36, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCCCn1c(S)nnc1-c1csc(CC)c1
InChIKey: FXEKREULHAMJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.42, ALogP 3.66, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccnc1)c1cc2ccccc2o1
InChIKey: YZWFCKZXQZSFML-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.39, ALogP 4.2, HBA 6, HBD 1, PSA 96.78, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C
InChIKey: VRSJAHQGJHDACS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at HA-epitope-tagged variant of GPR55E with serine enhanced C terminus (unknown origin) expressed in human U2OS cells assessed as increase in GFP-tagged beta arrestin2 recruitment after 75 mins by fluorescence assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.64, ALogP 3.12, HBA 5, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): COc1ccccc1CNc1ncnc2cc(Cl)ccc12
InChIKey: AVFORMQVVOKGEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.76, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Nc1c(C(=O)NCCC2=CCCCC2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VKYACWGTHGWMMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.63, ALogP 4.28, HBA 5, HBD 2, PSA 92.5, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC23CCC(C)CC3)cc1
InChIKey: YIETZYGNOJOFLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1
InChIKey: QYZONTUHXKCMNB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 3.52, HBA 6, HBD 1, PSA 80.37, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1Nc1ccc(F)cc1
InChIKey: IYRQWDKSNNORNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.38, ALogP 4.79, HBA 6, HBD 1, PSA 85.34, QED 0.48
Compound (SMILES): CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: LPFPABJSBHTJFH-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 4.9, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccc(Cl)cc4)CC3)n2)c1
InChIKey: LJOJJLGLGFUUDQ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486, ALogP 3.06, HBA 7, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1
InChIKey: IFXKRMGARRVMNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.21, ALogP 4.05, HBA 3, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): Cn1nnnc1SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: CYINJCKAAXWNHN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.32, ALogP 0.63, HBA 7, HBD 0, PSA 80.98, QED 0.77
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1
InChIKey: DPDIWXKPTXOXMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.18, ALogP 4.14, HBA 3, HBD 2, PSA 44.62, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1
InChIKey: XJXHAKMVUWYEJV-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.32, ALogP 2.2, HBA 4, HBD 2, PSA 67.16, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cccc(F)c2)cc1
InChIKey: LAKVKBJIBAZHNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.35, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: WMIQKYZPVJCIPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1.Cl
InChIKey: RDBVEEHNZJLQDP-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6853 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.37, ALogP 4.38, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1
InChIKey: ABCRYGIZLVABPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.68, ALogP 3.45, HBA 5, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1.Cl
InChIKey: LPQOADBMXVRBNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C(C)CC)cc3)C2=O)cc1
InChIKey: ATOKWDIIQZKAIK-XHPQRKPJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.58, ALogP 5.31, HBA 5, HBD 1, PSA 80.64, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: UFNAEXIQCXGJQL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CCCCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: XATDMGFEKQWBEG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.43, ALogP 4.85, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: RXCBUEUYEMUWAK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.36, ALogP 2.18, HBA 5, HBD 2, PSA 57.51, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1
InChIKey: NKLQCSMKTKEDEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.33, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: RVUQKIXCRFXABZ-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 262.22, ALogP 1.09, HBA 7, HBD 1, PSA 82.81, QED 0.82
Compound (SMILES): O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1
InChIKey: XQSBWXOTJCKMTA-OUKQBFOZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): C=CCn1c(S)nnc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: WTKALAMTFYYBNF-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 373.57, ALogP 4.84, HBA 5, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N
InChIKey: ZPXOWXTZGNZWDW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.58, ALogP 4.19, HBA 7, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ATJLMUPTUZFLBK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 0, PSA 46.3, QED 0.39
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIKey: GZGQOEHHOLCDED-UHFFFAOYSA-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 430.6, ALogP 6.24, HBA 7, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: HXRUMXXHAIUADW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 268.37, ALogP 2.98, HBA 3, HBD 1, PSA 42.79, QED 0.73
Compound (SMILES): O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1
InChIKey: XOBWISOUBKRPIP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.4, ALogP 4.68, HBA 5, HBD 0, PSA 86.51, QED 0.32
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2
InChIKey: KRTDMKKWWSVCHE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.39, ALogP 1.97, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1cccnc1
InChIKey: AGHWKNNZUZXNMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4.17, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: FPIQHUMBYFWHFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.92, ALogP 5.7, HBA 5, HBD 3, PSA 109.67, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2noc(-c3ccccc3F)n2)cc1)c1cccs1
InChIKey: ZSYZGQACUGKIGY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1
InChIKey: CYZKTNRBHHYWTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.45, ALogP 3.45, HBA 4, HBD 0, PSA 47.34, QED 0.83