lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: JAGJVZKMBPRJAI-QRQCRPRQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.43, ALogP 4.25, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2CCOC
InChIKey: IEFKQIWSAREEQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 1.67, HBA 7, HBD 1, PSA 81.91, QED 0.74
Compound (SMILES): CSc1ccc(CN(C)CC(=O)Nc2ccccc2Br)cc1
InChIKey: KBLHNGJCEZHAPS-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 379.32, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: MPICIIISIYFFFC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIKey: HCFMNVVSHKRRTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.29, ALogP 3.16, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21
InChIKey: SOROUYSPFADXSN-DLFUNHFGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): CCC1C(=O)N(c2nc(C)cc(C)n2)N=C1C
InChIKey: UIHHDMDYUYLVLQ-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 232.29, ALogP 1.84, HBA 4, HBD 0, PSA 58.45, QED 0.78
Compound (SMILES): CCOc1ccc(OCCn2ccnc2)cc1
InChIKey: SWEBQNQVZFCNPK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.28, ALogP 2.36, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CHWPCHMHXSWWRG-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 345.79, ALogP 3.21, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN3C[C@H]4CC[C@H]3C4)n2)cc1
InChIKey: MZAQVLSVFYIVFH-FZMZJTMJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 2.51, HBA 6, HBD 0, PSA 68.46, QED 0.81
Compound (SMILES): Cc1ccnc(SCc2nc3ccccc3s2)n1
InChIKey: AQVMLMULKKDILB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.39, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.54
Compound (SMILES): CCCCC[C@H]1CN(Cc2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIKey: MUMLFVVYXASWEY-WIOPSUGQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.6, ALogP 4.57, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): O=C(NN1c2ccccc2CCc2ccccc21)c1ccccc1Br
InChIKey: KJBVIBZTKGUNNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.28, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C
InChIKey: OJQCOSUJNGFNDL-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 282.26, ALogP 1.27, HBA 6, HBD 0, PSA 109.83, QED 0.61
Compound (SMILES): N#Cc1c(O)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: OJLBPYXICVIGMG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.3, ALogP 3.39, HBA 4, HBD 1, PSA 69.8, QED 0.78
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)COc2ccc(C(C)C)cc2)cc1
InChIKey: BGHKCSWPKBAPHB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.52, ALogP 5.49, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCCCC2)cc1
InChIKey: RVXBQNAIAHECGJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)c1
InChIKey: QMUWFKKFMKRKLI-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 3.65, HBA 8, HBD 1, PSA 105.72, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: JJDNRKHILPYOIF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(C(=O)N2CCCCC2C)cc1
InChIKey: FFRPXIHFEUDATH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.46, ALogP 3.72, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(C)(Nc1ccccc1)C(=O)c1ccccc1
InChIKey: YDJBLSIFYOHFBX-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 239.32, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1
InChIKey: ODHWVRVAHORMNP-QINSGFPZSA-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 287.36, ALogP 4.69, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)sc2c1CCCC2
InChIKey: LUWINTUFXMNETA-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 579.72, ALogP 6.06, HBA 7, HBD 2, PSA 89.43, QED 0.18
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CC=C)c2C)CS1
InChIKey: GPIZMQWWXHGSLB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.42, ALogP 2.87, HBA 5, HBD 1, PSA 41.68, QED 0.85
Compound (SMILES): O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(OC(F)F)cc1.[Br-]
InChIKey: SOASBELXXYVTQX-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.3, ALogP 3.81, HBA 3, HBD 0, PSA 35.11, QED 0.38
Compound (SMILES): Cc1cc2nc(N)sc2cc1[N+](=O)[O-]
InChIKey: FLAOAQNZIYKJTF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 209.23, ALogP 2.1, HBA 5, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1
InChIKey: YDAUQGZDWACRBI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3Cl)ncn2)c(OC)c1
InChIKey: QWZFAFMZDRSDKM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CCOC(=O)Cc1cc(C(=O)Nc2ccc(Br)cc2)sc1-c1ccc(C)cc1
InChIKey: QSEDSAFIMABLCP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.38, ALogP 5.84, HBA 4, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WYGJRMPJGHJBLM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.5, ALogP 4.25, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)c3ccccc3n2)c(OC)c1
InChIKey: AUQXOOLYTXAZOD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 543.64, ALogP 5.08, HBA 7, HBD 2, PSA 78.96, QED 0.27
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: RSZBGFLAYUSUHI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.67, ALogP 4.16, HBA 6, HBD 1, PSA 76.34, QED 0.32
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: MUUFJRLBMPNING-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.5, ALogP 2.25, HBA 7, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1
InChIKey: MFELZSOBTNRDDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.57, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N=C2CC(c3ccc(OC)c(OC)c3)CC(O)=C2C1c1coc2ccccc2c1=O
InChIKey: PZWXNMPZFUPDPW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 34470 nM (pChEMBL 4.460000038146973)
Descriptors: MW 592.65, ALogP 6.66, HBA 8, HBD 2, PSA 119.59, QED 0.25
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIKey: WOTSOJMPKISWDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.56, ALogP 4.01, HBA 7, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: VPKBEVUEBCFSBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.4, ALogP 3.9, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC
InChIKey: YIIRNXFPKCFNHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 5.26, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2cccc(C)c2)n1
InChIKey: QCKMUQKRHNPCNP-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 299.44, ALogP 4.16, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1C
InChIKey: FQTGOEJHXNRRRC-KGENOOAVSA-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 385.47, ALogP 4.17, HBA 3, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): Cc1ccc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc12
InChIKey: OBOVGCPTCRHUMI-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 387.51, ALogP 4.79, HBA 4, HBD 0, PSA 56.99, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)c2sc3ncccc3c2-n2cccc2)cc1OCC
InChIKey: ZZNAJXTYNILVPQ-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 435.55, ALogP 4.86, HBA 6, HBD 1, PSA 65.38, QED 0.41
Compound (SMILES): N=C(COc1ccc(Cl)cc1Cl)NNS(=O)(=O)c1ccccc1
InChIKey: NDMMZTRXUUFWNP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.25, ALogP 2.83, HBA 4, HBD 3, PSA 91.28, QED 0.41
Compound (SMILES): CC(c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C
InChIKey: SLTKVVNFYAYDQU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.99, ALogP 4.21, HBA 8, HBD 1, PSA 86.84, QED 0.55
Compound (SMILES): CN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O
InChIKey: RGZXMBNJAYUNJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.28, ALogP 1.23, HBA 5, HBD 0, PSA 87.9, QED 0.58
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIKey: KHWMYTSEJQOBMD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 2.43, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cc1ccc(NP(=O)(c2ccccc2)c2nc3ccccc3s2)cc1
InChIKey: HDBHXXPOEUWRPB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 4.95, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCOCC2)C1.Cl
InChIKey: AQEJGVXFFOXNFX-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.35, ALogP 0.82, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: SOMNHLUNIYEOJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.5, ALogP 3.87, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1cc2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccco3)c(=O)c2cc1OC
InChIKey: LLRQNPQJWNYBSC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.56, ALogP 3.51, HBA 8, HBD 1, PSA 95.59, QED 0.27
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: VZJNKZLUMSROHS-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 315.4, ALogP 1.68, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2)cc1
InChIKey: VMMIYPICNYDWKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.94, ALogP 4.39, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1
InChIKey: NJAOKHJDOAKHFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.35, ALogP 3.03, HBA 5, HBD 2, PSA 116.92, QED 0.65
Compound (SMILES): Cc1nc2c(O)cccc2cc1CO
InChIKey: XITFRQRGWQSYIN-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.21, ALogP 1.74, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CCC(N)C(O)c1ccc(O)c(O)c1.Cl
InChIKey: NZDMRJGAFPUTMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 197.23, ALogP 0.87, HBA 4, HBD 4, PSA 86.71, QED 0.54
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1
InChIKey: BWPUVXPZSNGMBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 3.87, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1
InChIKey: HOLGMGFRFOWLGQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1
InChIKey: QHVYJQCGGPWRQY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.53, ALogP 2.74, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIKey: FUAQGUDITXGNRU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 277.23, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIKey: OVXJUMSOFFSJAK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.29, ALogP 2.13, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CCN1CCCC1CN(Cc1cc2cc(OC)ccc2nc1O)C(=O)NCc1ccccc1
InChIKey: BRJIZRMLCXFHJL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.57, ALogP 4.15, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccc(O)cc2)on1
InChIKey: CXBZOJKIHVODCJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.33, ALogP 3.11, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1
InChIKey: ZRAGLVPPHIQWLS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.53, ALogP 2.39, HBA 5, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1
InChIKey: NACXHBAQOBJBBU-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 438.51, ALogP 3.44, HBA 7, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: VTTIQEQFBGAKFE-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 323.35, ALogP 1.71, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: KUOBPNGCXIHRKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.35, ALogP 3.16, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIKey: XMOWFERSDZTNJY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.43, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: ATVFSAAATHUBBJ-FLIBITNWSA-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 327.25, ALogP 1.85, HBA 6, HBD 1, PSA 122.76, QED 0.4
Compound (SMILES): Oc1nc2ccccc2nc1C(Cl)c1ccccc1
InChIKey: MFLIQXVINXZLJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.72, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
InChIKey: VZIKBMLJKOYUKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): N=c1sc2ccccc2n1CC[S-].c1ccc2c(c1)sc1[n+]2CCS1
InChIKey: YCVLKYUQQAJNIU-UHFFFAOYSA-M
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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.62
Compound (SMILES): COc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: HDHLPBFVINFKNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.76, ALogP 3.68, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1
InChIKey: QZGFTLPBWMOZKQ-JXMROGBWSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.3, ALogP 1.78, HBA 4, HBD 1, PSA 69.27, QED 0.65
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1
InChIKey: DHSMPDOOTBHXKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.48, ALogP 1.99, HBA 8, HBD 2, PSA 126.71, QED 0.5
Compound (SMILES): CCc1ccccc1OC[C@H](O)CN[C@@H]1CCc2ccccc2C1
InChIKey: ZDWNVUUXKGJQMT-WOJBJXKFSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3cccc(OC)c3)CC2)cc1
InChIKey: UGGQTVUJIYVTCO-XFXZXTDPSA-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 511.6, ALogP 4.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1
InChIKey: VYIBOCHDJVESIU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIKey: VIHTXBKUDUEVTB-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 473.48, ALogP 3.54, HBA 9, HBD 1, PSA 113.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12
InChIKey: MXZRGWIZNSBAKS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.36, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
InChIKey: HEGWNXJQSXOTMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 2.58, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)CCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1
InChIKey: YWSPDYLXIAMOLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 3.34, HBA 8, HBD 1, PSA 104.94, QED 0.57
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21
InChIKey: JZDMQJOAQPKZBV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.51, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1
InChIKey: IYNKGFHSFZKWKD-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 297.34, ALogP 2.46, HBA 7, HBD 1, PSA 89.75, QED 0.8
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1
InChIKey: LAQMDWCAUZBPOJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 280.33, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(NC(S)=NC3CCCCC3)cc2nc1C
InChIKey: NYVGOFYAODJIEV-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 314.46, ALogP 4.28, HBA 3, HBD 2, PSA 50.17, QED 0.49
Compound (SMILES): CCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: VIUNESMLZNZSGV-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 307.39, ALogP 4.1, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: PUYPSIUVFXFIKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.5, ALogP 3.53, HBA 4, HBD 2, PSA 66.89, QED 0.8
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc(C)c1
InChIKey: POYSSAUIZAGEPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.38, ALogP 3.78, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2cccc3c2c1NC3=O
InChIKey: DVLRAZVOELDXMM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 0.22, HBA 5, HBD 3, PSA 121.44, QED 0.72
Compound (SMILES): CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: OGGUNJWOCRMUJF-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 300.32, ALogP 0.38, HBA 3, HBD 3, PSA 94.3, QED 0.71