lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C
InChIKey: JWTPPVAJYSZIMF-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 290.39, ALogP 3.45, HBA 5, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: FKCWHMHZAOMMDK-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 460.94, ALogP 4.21, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1
InChIKey: WFSCFDJYVYIFDV-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 4.1, HBA 6, HBD 1, PSA 65.38, QED 0.84
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3
InChIKey: GOVCMCBRRHXKQX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.29, ALogP 2.93, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COCCNC(=O)c1c(N)n(CCCn2ccnc2)c2nc3ccccc3nc12
InChIKey: WOLGJFGVGSWRLT-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 393.45, ALogP 1.83, HBA 8, HBD 2, PSA 112.88, QED 0.44
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)C(C)(C)C)sc2c1C
InChIKey: KCSRKENIMADSPF-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 326.44, ALogP 3.83, HBA 6, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1
InChIKey: USCYISVHGLJBMO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 306.34, ALogP 3.19, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): CCCCN1c2ccccc2N(CCCO)c2cc(C)nnc21
InChIKey: IHHJHOMBZIWVOJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 3.56, HBA 5, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Cl)C(=O)c1ccccc1
InChIKey: RFIUGDGFTQKRBC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.16, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1
InChIKey: CIWNIJJEDQFTNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.56, ALogP 2.89, HBA 7, HBD 0, PSA 57.5, QED 0.65
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: RPCYZVLILVOASO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.57, ALogP 4.42, HBA 5, HBD 3, PSA 81.18, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1
InChIKey: SLEFIMSHCAHECW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 398.54, ALogP 1.47, HBA 7, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): Cc1cc(-c2ccco2)n(-c2ccccc2)n1
InChIKey: NJIDXZDMTBYMNS-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.44, HBA 3, HBD 0, PSA 30.96, QED 0.67
Compound (SMILES): CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1
InChIKey: CVKZBNTUFRIIRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.35, ALogP 4.05, HBA 5, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIKey: MENIIXYXSODVSN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 3976 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.49, ALogP 4.57, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: IHBNFJKYLUBWKS-FPYGCLRLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.93, ALogP 3.45, HBA 6, HBD 0, PSA 79.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: XRBPURWCUNERFH-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 375.5, ALogP 5.52, HBA 5, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: SPDWKSMTHVEVET-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 1.83, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: YQSHRYDMBUPHCR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.17, ALogP 2.1, HBA 5, HBD 1, PSA 96.42, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c(O)c1
InChIKey: IJWVXRMJAYKQCY-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 = 8749 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: IWZSEUPKWOUSBQ-OUKQBFOZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 334.44, ALogP 5.24, HBA 4, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1
InChIKey: LZVBTZGFYLELRU-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 472.64, ALogP 4.34, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-]
InChIKey: FQANZQDONBVFDT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1C2c1ccc(C(=O)O)cc1
InChIKey: VOMXZOJPVVRUSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.34, ALogP 5.84, HBA 5, HBD 1, PSA 70.72, QED 0.53
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cc(OC)cc(OC)c4)nc3C2)cc1
InChIKey: AEUDIVVJSRBPJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: KFSUFQHJPJKWHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.8, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJGENXTVNFROS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.37, ALogP 1.23, HBA 6, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIKey: FSEUCZSIOZMMNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.54, ALogP 3.94, HBA 5, HBD 2, PSA 75.6, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1
InChIKey: QNWDOASFBWYEBD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.37, ALogP 1.9, HBA 9, HBD 1, PSA 116.69, QED 0.66
Compound (SMILES): COc1ccc(-c2oc(NC(C)=O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: HEYMAWOJWMPZLF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.39, ALogP 4.46, HBA 5, HBD 1, PSA 84.49, QED 0.72
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: XBHJAHLNBMXZEM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 440.61, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1
InChIKey: ZEKSMZPKSPCBAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 2.6, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: LPJFPKOKZZHARA-KGENOOAVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.54, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccco1
InChIKey: RHSPLMWLJIKLAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.41, ALogP 1.53, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1
InChIKey: PNZPFZJHVCAYFI-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 in human MDA-MB-231 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 383.45, ALogP 2.01, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1
InChIKey: NLRZYSMXEAITEV-YFHOEESVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.43, ALogP 3.74, HBA 4, HBD 0, PSA 29.43, QED 0.61
Compound (SMILES): Cc1ncoc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: QSQODYSBELEHGX-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 378.48, ALogP 4.27, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccccn1
InChIKey: BBFOGQDWMVJADJ-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1cccc(OCCCOc2cccc3cccnc23)c1C
InChIKey: KZCRYVKPDRVQCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.39, ALogP 4.7, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Cc1nc(Nc2ccccc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: ZNJQLQFSGFJYSO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.84, ALogP 5.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1
InChIKey: JBZJSTRRKVRICQ-ZZXKWVIFSA-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 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.36, ALogP 0.96, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1
InChIKey: BZNUHRWUPHOBJF-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 393.53, ALogP 3.6, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CC(=O)N1c2ccccc2Oc2cc3ccccc3cc21
InChIKey: RELZNYSCNUGDRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.31, ALogP 4.63, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIKey: VNOPZJDLFPFULN-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 468.6, ALogP 4.02, HBA 9, HBD 2, PSA 109.42, QED 0.46
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4C32)C1=O
InChIKey: GWQIMPQCXCGNOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 2.53, HBA 7, HBD 1, PSA 104.09, QED 0.57
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: VJZFROKHBFIEPU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 3.64, HBA 5, HBD 2, PSA 75.96, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)CC1
InChIKey: YJSPTCFBJMAGEZ-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 448.55, ALogP 3.75, HBA 5, HBD 1, PSA 78.53, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N
InChIKey: QSIBZGFYPPYQFF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.39, ALogP 4.02, HBA 5, HBD 0, PSA 86.77, QED 0.78
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccsc2)o1
InChIKey: UQBFFKRKCCVXCX-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 323.37, ALogP 1.75, HBA 7, HBD 0, PSA 85.53, QED 0.72
Compound (SMILES): CCCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21
InChIKey: OJMIJPCPBPRLAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: KDKYCEBEROHJGC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.77, ALogP 2.37, HBA 8, HBD 0, PSA 119.64, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1
InChIKey: PAJWTFQORIDJTL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.65, ALogP 4.9, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1
InChIKey: IEJPJGMQUSAAPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.51, ALogP 4.51, HBA 7, HBD 1, PSA 83.39, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1
InChIKey: DZENZNGVWLYFSG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.57, ALogP 2.92, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: RIYQRHVCFJFCHC-VMPITWQZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.85, ALogP 2.38, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: QSGAKOHQUJAAKW-FQEVSTJZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 517.39, ALogP 3.25, HBA 7, HBD 2, PSA 120.03, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1
InChIKey: JYFLBWGIMUCQDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.87, ALogP 5.19, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl
InChIKey: ZEFZERICKDKHMU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.75, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): NNC(=O)CCc1nc2cc(O)ccc2[nH]1
InChIKey: OFCWVQUTSQDGNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.23, ALogP 0.19, HBA 4, HBD 4, PSA 104.03, QED 0.34
Compound (SMILES): O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1
InChIKey: VIORFJIOTWYBAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.37, ALogP 1.99, HBA 8, HBD 0, PSA 91.9, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N=C1N=C(S)N(c2ccc(N(C)C)cc2)C1(C)C
InChIKey: HHXVMVHSOQNTJU-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 366.53, ALogP 4.98, HBA 3, HBD 1, PSA 31.2, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)s1
InChIKey: GUPQZTILNQCEQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.86, ALogP 4.18, HBA 6, HBD 1, PSA 85.34, QED 0.8
Compound (SMILES): CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIKey: IVWSKJSGLUWAKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.49, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1
InChIKey: QUKBAQGESHQUMF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.25, ALogP 1.76, HBA 5, HBD 0, PSA 65.1, QED 0.65
Compound (SMILES): CC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIKey: OBARIISCDAUKKL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.4, ALogP 4.56, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIKey: KGLZEUKAYSFECV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.73, ALogP 2.5, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: OVTYVAITORPHKQ-XSDIEEQYSA-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 429.43, ALogP 2.21, HBA 7, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): CCCCSCCCNC(=O)Nc1cccc(OC)c1
InChIKey: VZPJFWLUGBLHEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.44, ALogP 3.74, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CC1CCCCC1
InChIKey: MKPLPAVHCPIJHN-INIZCTEOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 25441 nM (pChEMBL 4.590000152587891)
Descriptors: MW 294.51, ALogP 4.51, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)c1
InChIKey: HYHJNUHKIVRWHY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.48, ALogP 2.5, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CXUMIBXWRDNFEW-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 351.19, ALogP 3.52, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: CBQGPXLCRKCKJO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.26, ALogP 1.36, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: YIQFKXXUIGWLPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.33, ALogP 2.94, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: PPARLLQGRDACAM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: RAHITDISHTVNAA-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1
InChIKey: VRESTROMRYKCCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 305.38, ALogP 2.83, HBA 6, HBD 1, PSA 66.28, QED 0.95
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: QAJGZBLGLSUJGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.31, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1
InChIKey: SCFMQKOEAPCEON-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.42, ALogP 2.27, HBA 7, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YTCWZYBBDZOIDX-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 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.72, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIKey: KQIUYIMGPZMKKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: RZMXDEOGIGKOAL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 2.14, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CC(=O)O.O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: UQWADKVHAAQCPU-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  92250 nM (pChEMBL 4.034999847412109)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: NNZRPUIUCOENJW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.01, ALogP 2.43, HBA 5, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: RJCDXBLOGZFYST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.79, ALogP 5.22, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc32)o1
InChIKey: BCAWTJYFMQTQTN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 687 nM (pChEMBL 6.163000106811523)
Descriptors: MW 227.26, ALogP 2.79, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CCc1c(C)sc(N=C(S)NC(C)C2CCCO2)c1C(=O)OC
InChIKey: JEIGLUDPIDMVLU-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 356.51, ALogP 3.48, HBA 5, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIKey: YVFUOIYANNQWPH-DNVCBOLYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 4.23, HBA 6, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1
InChIKey: OVBVWBDMGITJNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 2.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1
InChIKey: JQNFBLGURADXRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.37, ALogP 2.71, HBA 7, HBD 2, PSA 115.63, QED 0.42
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: AVLMHQYKRBLIBS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.45, ALogP 2.89, HBA 9, HBD 0, PSA 95.81, QED 0.32