lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: CREWBZNTQFJRTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 423.9, ALogP 4.05, HBA 5, HBD 0, PSA 68.34, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIKey: WBOILOFIBGGYFC-MVTUOISNSA-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 286.45, ALogP 2.27, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: AXKBRGLGTKIITM-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 412.54, ALogP -0.03, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1C.Cl
InChIKey: LQNUHTIPORPMLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.96, ALogP 5.17, HBA 4, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: JQSVJWDWKIOUGI-HMAPJEAMSA-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 509.54, ALogP 3.24, HBA 7, HBD 2, PSA 148.62, QED 0.28
Compound (SMILES): CCCn1c(-c2cccs2)nc2ccccc21
InChIKey: KVWROADNCYIZDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.35, ALogP 4.17, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: QEYYRLFQAWSBIA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 47159 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.37, ALogP 1.38, HBA 7, HBD 0, PSA 123.66, QED 0.42
Compound (SMILES): COC(=O)c1cc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc(C(=O)OC)c1
InChIKey: KYOYDVGDJGSSGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.45, ALogP 3.42, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIKey: VFIALPUYBASCKA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 340.34, ALogP 2.92, HBA 6, HBD 1, PSA 103.2, QED 0.55
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1
InChIKey: DDHXAPCCOMTKHJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): C=CCOc1ccc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)cc1
InChIKey: RJBKJWQOGJJOPG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.4, ALogP 4.55, HBA 5, HBD 1, PSA 58.48, QED 0.59
Compound (SMILES): N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIKey: ZDFIAPSOOAXTIB-PFONDFGASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 2.88, HBA 6, HBD 1, PSA 83.96, QED 0.69
Compound (SMILES): c1cc2c(cn1)cnc1cscc12
InChIKey: OHDFAXVXAMAICU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.24, ALogP 2.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O
InChIKey: MQSVICKTFXDDDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.29, ALogP 1.46, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1
InChIKey: SRFXZBVHYQPYLN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 484.95, ALogP 0.15, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccccc1
InChIKey: IKDYBHFQQDWWKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C
InChIKey: YHHKGTMMDCCQAS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 1.95, HBA 8, HBD 0, PSA 77.84, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIKey: QWJGCDQGYXMDKA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.56, ALogP 2.13, HBA 6, HBD 1, PSA 100.95, QED 0.74
Compound (SMILES): Br.O=C1SC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIKey: SNAHNQDAIGSESF-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 419.53, ALogP 5.75, HBA 5, HBD 1, PSA 61.77, QED 0.43
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIKey: GCZGNDLALFKWBY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: VTNZUROOVLDITC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.35, ALogP 1.66, HBA 7, HBD 2, PSA 114.08, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: KHLJQYQAIVTYDX-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 389.44, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIKey: YNFUUHPPMDSTDR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.42, ALogP 3.07, HBA 7, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1
InChIKey: PPTRSIGIWWCUQL-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP 1.7, HBA 4, HBD 2, PSA 66.63, QED 0.8
Compound (SMILES): CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: MYTPOLZXFSCNOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 1.11, HBA 10, HBD 0, PSA 98.5, QED 0.63
Compound (SMILES): CC(=O)CCc1c(O)nc2c(C)cccc2c1C
InChIKey: ZBQQMRRWZNQLOE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIKey: AYQGFKIZSAKEBZ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 405.52, ALogP 5.37, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): Oc1nc(Cc2ccccc2)nc2c1oc1ccccc12
InChIKey: JMQVNCVXXWGYTA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 276.3, ALogP 3.67, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): CCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: XGWKBJCMGQNSHV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 2913 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.36, ALogP 5.33, HBA 5, HBD 1, PSA 62.77, QED 0.52
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1Cl
InChIKey: WOBQGTFLIRGWOE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  90898 nM (pChEMBL 4.040999889373779)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: HPIYQYYPCDEZBX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.37, ALogP 3, HBA 5, HBD 2, PSA 60.98, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: XHYFSGABAWEPAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.46, ALogP 3.08, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YBFWHVRSKUASNH-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 427.34, ALogP 4.55, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cc(C)ccc3C)CC2)c1.Cl
InChIKey: XROIRWSRCVXIJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: GSJAVDQBOSAGQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.79, ALogP 4.1, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(c3ccccc3)c3ccccc3)CC2)C1=O.[I-]
InChIKey: YSSUWGLFUDTFJM-UHFFFAOYSA-M
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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.6, ALogP 3.76, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIKey: XVUOIWIIQVGWAJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.4, ALogP 4.1, HBA 8, HBD 1, PSA 158.75, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1
InChIKey: GGCXLVNOCFXBMS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.56, ALogP 2.52, HBA 8, HBD 0, PSA 93.45, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc(Br)cc3c2NC(C)=O)cc1
InChIKey: WXAKWFRQGLOBMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.22, ALogP 4.39, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIKey: QKJUOMJNYQOOBH-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 525.61, ALogP 6.46, HBA 6, HBD 1, PSA 92.08, QED 0.21
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIKey: IQQGVWIQIVVVAP-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 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.63, ALogP 3.2, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: APIFINQJILNNHK-ACCUITESSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 4.34, HBA 4, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccco3)ccc21.Cl
InChIKey: GNTOJWAABRKPPR-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 255.32, ALogP 3.82, HBA 4, HBD 1, PSA 42.99, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C\c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIKey: OCSIHPVXUPPVEA-DHDCSXOGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 4.8, HBA 7, HBD 0, PSA 98.28, QED 0.34
Compound (SMILES): COc1ccc(COCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC.Cl
InChIKey: NPYKRISMGXCHRP-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 518.61, ALogP 3.74, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(C)c(C)ccc4c3C)CC2)CC1
InChIKey: KSPOSLBIKHXOFS-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 426.56, ALogP 4.24, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1
InChIKey: YEEMMWPOAWHNOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COCCSc1ccccc1C(=O)NCCc1ccccc1
InChIKey: HTNNUNHVTBORPU-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 315.44, ALogP 3.4, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1C
InChIKey: YYIYXEPVLATWBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.43, ALogP 3.02, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: XSOWAAHXHRWQCS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.79, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIKey: BKDOYQAYQBPWCW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.34, ALogP 5.51, HBA 5, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIKey: JJFHYFRHANDDTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 3.57, HBA 6, HBD 2, PSA 79.38, QED 0.88
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3)nc12
InChIKey: JLOBHBFPMZARDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.23, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIKey: FXSYTBRKDHBDOL-QHELBMECSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.93, ALogP 3.12, HBA 5, HBD 2, PSA 114.09, QED 0.66
Compound (SMILES): O=C(CSc1cnc2ccccc2n1)NC1CCCC1
InChIKey: QADNPUCBWXZTLN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.39, ALogP 2.78, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC1CC(C)CN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1
InChIKey: XKHRTLPWIFWDAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.34, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C
InChIKey: XKHVVWZVFWUZDX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 436.99, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CCC(C)C(=O)Nc1nccs1
InChIKey: KVESYUWYOZVDBZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 184.26, ALogP 2.13, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1
InChIKey: FTWWXBRJAWFLBD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.48, ALogP 3.64, HBA 7, HBD 1, PSA 91.68, QED 0.47
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c(OC)c1
InChIKey: XYXKHGAQYACMPR-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 390.48, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: XSJWNALCODYOSU-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 310.44, ALogP 3.37, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)CC1
InChIKey: ARRKLZLOSBNCGW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.59, ALogP 2.43, HBA 5, HBD 1, PSA 96.6, QED 0.74
Compound (SMILES): Cc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1
InChIKey: KTKSHXRVVYJJPI-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 = 557 nM (pChEMBL 6.25)
Descriptors: MW 361.31, ALogP 4.88, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: YKAPTNHJXOXVNR-UKTHLTGXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.3, ALogP 2.97, HBA 5, HBD 1, PSA 109.17, QED 0.39
Compound (SMILES): NC1=C(c2ccc(Br)cc2)C(=O)C2CCc3ccccc3N12
InChIKey: SOAYNLAFYDGCPV-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 355.24, ALogP 3.48, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CCc1nnc(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)s1
InChIKey: DUIWPEYJHHGEAF-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.87, ALogP 3.79, HBA 7, HBD 1, PSA 88.08, QED 0.52
Compound (SMILES): Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12
InChIKey: POXMPAGVAMHLHD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.59, ALogP 4.59, HBA 8, HBD 1, PSA 70.04, QED 0.39
Compound (SMILES): CCSc1nc(-c2cccnc2)ccc1C#N
InChIKey: MSKVKMKKCBYFHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 0, PSA 49.57, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1
InChIKey: XQLWZVPEHAQDNU-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VUYSZSSFJKWRMX-GXDHUFHOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.34, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIKey: JLDUIAOAHGOFFT-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 304.78, ALogP 2.83, HBA 5, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C
InChIKey: VLWVFSOFNDBYRC-MOSHPQCFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 4.57, HBA 6, HBD 1, PSA 82.5, QED 0.59
Compound (SMILES): Cc1ccc(Nc2ncccc2C(N)=O)cc1
InChIKey: QSBJMVSZUKBBIL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67441 nM (pChEMBL 4.171000003814697)
Descriptors: MW 227.27, ALogP 2.23, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1
InChIKey: CCKCODMYWHWMDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.33, ALogP 3.04, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O
InChIKey: MIXLWHOCFNVHPH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: WMJOMUNZUSDHGZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.53, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1
InChIKey: FBYGGEYDBMOXST-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 282.32, ALogP 3.69, HBA 5, HBD 0, PSA 66.89, QED 0.69
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: FOQIDWRIGLTMJC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.02, ALogP 3.63, HBA 6, HBD 1, PSA 62.51, QED 0.42
Compound (SMILES): CC(C)OCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIKey: URWMPXHNYBNOEY-QNGOZBTKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.54, ALogP 4.1, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1
InChIKey: JOPVMTPXKOAVLA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.49, ALogP 3.43, HBA 6, HBD 1, PSA 72.11, QED 0.78
Compound (SMILES): CCN=c1ccccc(-c2ccc3ccccc3n2)c1O
InChIKey: PCBOSNNSAJGHGY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIKey: HDCQTICIZFJLNY-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 413.39, ALogP 2.26, HBA 11, HBD 1, PSA 167.46, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1
InChIKey: LAKFNQDTQMMYJV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 27705 nM (pChEMBL 4.559999942779541)
Descriptors: MW 321.35, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: BJUNOWCSYLKBKX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 426.49, ALogP 4.03, HBA 5, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: XDIWTUZLHKDILX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.69, ALogP 4.32, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RTMGAZOBTQDKTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.5, ALogP 2.85, HBA 7, HBD 1, PSA 121.98, QED 0.55
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCC3)c2)cc1
InChIKey: RNBJHTQJMIMQOJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.54, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1
InChIKey: ZSBJQHAZZOXYNW-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 522.56, ALogP 3.52, HBA 6, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1
InChIKey: WYKYCCKMAKJLJK-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 347.47, ALogP 3.58, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: PTEDSCHBRIHXPK-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 298.35, ALogP 3.8, HBA 3, HBD 2, PSA 50.17, QED 0.43