lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(Cl)s1
InChIKey: ZXDCFIWUQNUTJE-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 281.83, ALogP 3.26, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HYNMRFXOJZHIEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.97, ALogP 4.39, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: KMPOAXYUGWTIIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.56, ALogP 5.64, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-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 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1
InChIKey: OLYHZNMKPVOLAL-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 300.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: CHRBPKVRVHTJJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.42, ALogP 2.95, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: AKROVYBNGSRKJL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCc1ccccc1OCCCOc1ccc(OC)cc1
InChIKey: UDSJRSUGONASTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.37, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O.Cl
InChIKey: ALYCEQJIRFYVGE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 339.44, ALogP 3.25, HBA 3, HBD 0, PSA 39.93, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: BNTDGTHOLYYLEQ-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 389.48, ALogP 5.1, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: JPUBULYKYBDHCZ-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 278.33, ALogP 1.79, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIKey: UCWSLEBEPZWUMD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1
InChIKey: PEOVEFUTTKNYHF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 2.71, HBA 7, HBD 3, PSA 65.88, QED 0.74
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C
InChIKey: BIPHJXSAXZFIBW-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 466.97, ALogP 4.53, HBA 9, HBD 2, PSA 106.35, QED 0.37
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNc2ccccc2)C(=O)NC1=S
InChIKey: QPQYPPBJTAAHTE-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.4, ALogP 1.53, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: VKTXJWZOKWXDQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.64, ALogP 3.32, HBA 6, HBD 0, PSA 75.51, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YPDNPMKGMDEINC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.49, ALogP 3.82, HBA 6, HBD 1, PSA 105.02, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1
InChIKey: VCIFDWYXQLHPHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-JJONHVJLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): Cl.c1coc(CNc2ncnc3ccccc23)c1
InChIKey: GZHXEOGSBOAFGK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  4446 nM (pChEMBL 5.3520002365112305)
Descriptors: MW 225.25, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC
InChIKey: QLTHCEYEFSUVDK-CSKARUKUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12328 nM (pChEMBL 4.909999847412109)
Descriptors: MW 463.58, ALogP 3.16, HBA 7, HBD 1, PSA 67.17, QED 0.39
Compound (SMILES): Cc1ccsc1C(=O)N1CCc2ccccc2C1
InChIKey: YMUJQTLORADHQS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 6339.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.36, ALogP 3.26, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC
InChIKey: QLTHCEYEFSUVDK-CSKARUKUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12328 nM (pChEMBL 4.909999847412109)
Descriptors: MW 463.58, ALogP 3.16, HBA 7, HBD 1, PSA 67.17, QED 0.39
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C3=CO2)cc1
InChIKey: SPYGRJIFCJNUIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.32, ALogP 4.24, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1
InChIKey: YKKLGIOJPIFCCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 3.8, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(-n2c([O-])nc(-[n+]3ccccc3)c2C=O)cc1
InChIKey: YJQTZMCQCQZVAR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.3, ALogP 1.34, HBA 4, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1
InChIKey: CHVCZJOTFJPGFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 1.75, HBA 8, HBD 0, PSA 81.85, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1
InChIKey: AFWMXBISGGOHMG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.33, ALogP 1.6, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1
InChIKey: AYLSRRUIJRRKCC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9005 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.54, ALogP 3.72, HBA 4, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: WBPYTLUIAMQXCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.99, ALogP 6.49, HBA 6, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): CCn1nc(C)c(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: AASTWJDSVIWDFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.49, ALogP 5.1, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CCTDFOABYYEBJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.45, ALogP 5.45, HBA 4, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIKey: JXSYUXHRBCHJFM-BUEHYOHHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3cc[nH]cc-3n2)cc1OC.Cl
InChIKey: HHMQVGIEVBHUOR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.28, ALogP 2.59, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC
InChIKey: JNSMHVKGXNYEHF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.47, ALogP 4.33, HBA 6, HBD 2, PSA 86.47, QED 0.6
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: PSAHNMPLXGWEFE-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 412.31, ALogP 4.5, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1=O
InChIKey: REWMSZNKXQXWJY-NTEUORMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.41, ALogP 2.33, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(F)cc1
InChIKey: FLUJDWNFMMMLFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.31, ALogP 3.45, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: UXTGVSCYQDIZAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.9, ALogP 3.41, HBA 6, HBD 1, PSA 54.69, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CCCCC3)no2)cc1
InChIKey: VOJTYLRKIQUAGT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.36, ALogP 3.71, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C
InChIKey: ZPGLUFXTCQALPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.4, ALogP 5.44, HBA 4, HBD 3, PSA 79.04, QED 0.33
Compound (SMILES): O=C(CSc1nnc[nH]1)NCCOc1ccccc1
InChIKey: ADTKMDYIDSYJKM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.34, ALogP 1.09, HBA 5, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): Cc1ccc(OCCCN2CCCC2)c(C)c1.O=C(O)C(=O)O
InChIKey: IZMUBYBKXAHDDW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.35, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)c1OC
InChIKey: WRQAZKMHSYJKQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.59, ALogP 3.86, HBA 9, HBD 0, PSA 81.68, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)C2CSC(c3ccncc3)=N2)cc1
InChIKey: UYGUUEVUUAJZFA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.41, ALogP 2.98, HBA 5, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: AUPYAOOYKRDXPQ-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 313.36, ALogP 3.69, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2OC)cc1
InChIKey: CQWHSRNYGGHZSM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.87, ALogP 4.52, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: DMVRJTGKMZVVHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc2c[nH]nc2c1
InChIKey: BVLFPFMXDKLPGY-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 268.35, ALogP 3.37, HBA 2, HBD 3, PSA 52.74, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1C
InChIKey: AFOZPVJVTRQURU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.51, ALogP 4.6, HBA 6, HBD 1, PSA 78.79, QED 0.52
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(O)=C1N=NC(=O)c1ccccc1O
InChIKey: FXMVWZTXUFSOCC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 100.07, QED 0.64
Compound (SMILES): O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: YYSCOPPXOJOVIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.59, ALogP 3.8, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1c[nH]c2ccc(Cl)cc12
InChIKey: PSUOLGHURRKIST-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 338.79, ALogP 4.05, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): CCc1ccc2oc(-c3ccc(OC)cc3)cc(=[NH+]c3cccc(C(=O)O)c3)c2c1.F[B-](F)(F)F
InChIKey: RHJODKFIZAKNRE-UHFFFAOYSA-O
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.45, ALogP 5.6, HBA 4, HBD 1, PSA 72.03, QED 0.47
Compound (SMILES): CN1CCN(c2cc(-c3ccoc3)ncn2)CC1
InChIKey: FYGLTQBKSVROIX-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 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1
InChIKey: PNBABPZGJKCWRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.56, ALogP 3.28, HBA 7, HBD 0, PSA 64.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: WXNGBWYUGGPZRV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.35, ALogP 3.18, HBA 6, HBD 1, PSA 93.94, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(N2CCOCC2)n1
InChIKey: GCCXGRJKBSVDIZ-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 309.29, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: KVYYUWKCFTZXIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 3.41, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): NNC(=O)c1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: YFOFDCFZISLFNJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.17, ALogP 2.37, HBA 4, HBD 2, PSA 72.42, QED 0.43
Compound (SMILES): CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JRVWXIGXXQGRGI-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 354.32, ALogP 3.86, HBA 6, HBD 2, PSA 130.18, QED 0.41
Compound (SMILES): CCN1c2ccccc2NC2N=C(OC)C(c3ccccc3)C21
InChIKey: ASCBUEVCEVGOFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 3.48, HBA 4, HBD 1, PSA 36.86, QED 0.92
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc(O)cc2)on1
InChIKey: ZTVVQRFCZIWBIJ-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 395.16, ALogP 4.34, HBA 4, HBD 2, PSA 75.36, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)no1
InChIKey: CSNHUYLTHDWJQS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OCC
InChIKey: DMRBOZKOYDEYEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.49, ALogP 2.87, HBA 6, HBD 1, PSA 76.56, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCCSc1nc(C)cc(O)n1
InChIKey: JYMXYNCNTYQZBI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.41, ALogP 3.07, HBA 7, HBD 1, PSA 73.7, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
InChIKey: MPJRGSVAKUSIRQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.4, ALogP 0.81, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): Cc1nc(NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: GSTOGURAJLSWLR-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 303.37, ALogP 4.34, HBA 4, HBD 1, PSA 50.95, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1
InChIKey: XDCWWHWGCDVCEX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.37, ALogP 5.07, HBA 4, HBD 2, PSA 80.19, QED 0.45
Compound (SMILES): CC(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: IQMXXHNWOFKQHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 263.34, ALogP 3.26, HBA 4, HBD 1, PSA 58.41, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1
InChIKey: NAWRPUNFMWSZGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 3.83, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIKey: COJGNGNVZMGINY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1cccs1
InChIKey: OKAWAEDCRFHBRY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.37, ALogP 3.76, HBA 7, HBD 2, PSA 123.71, QED 0.49
Compound (SMILES): CN(C)CC1Oc2ccccc2OC1(O)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIKey: XJXWETLSAOYOMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.34, ALogP 2.23, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ccccc1
InChIKey: XSEFYLDFHLGDAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.52, ALogP 5.32, HBA 5, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1
InChIKey: RWKZFNODIXGMSY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 2.19, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1C
InChIKey: MYYDUXJSCGEXLY-ZROIWOOFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.45, ALogP 2.25, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1
InChIKey: QTWNQEHBMHOMPM-IBGZPJMESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 493.05, ALogP 4.23, HBA 5, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1
InChIKey: SROVOMIPMPRXBF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 1, PSA 46.26, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)ccc1Cl
InChIKey: LTVFSNURRZIJGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.96, ALogP 2.06, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: COQRQYLRLFIBOS-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 415.45, ALogP 3.73, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc2sc3ccccc3n12
InChIKey: NKLWPMNXCZBKJG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.43, ALogP 2.8, HBA 9, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: VQYBBGCBVVUDST-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 367.43, ALogP 3.03, HBA 7, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(CNCc3cccnc3)c(-c3cccc(F)c3)n2)cc1
InChIKey: CZPUVLUVRJNPPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 70524 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.45, ALogP 4.37, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): COc1cc(-n2c(S)nnc2-c2ccccc2)c(OC)cc1Cl
InChIKey: OXOGXKPYLDFYEQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 12312 nM (pChEMBL 4.909999847412109)
Descriptors: MW 347.83, ALogP 3.89, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12
InChIKey: ROCAJMHXRURVSG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.43, ALogP 3.22, HBA 7, HBD 1, PSA 103.02, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)SC1Cc1cc(Cl)ccc1Cl
InChIKey: FKAPFMWPJIJLTE-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 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: KFWFLRIXNKYVRH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.32, ALogP 3.42, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccccc4F)o3)cc2[nH]1
InChIKey: YLWAWHGTITYCQQ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.33, ALogP 3.87, HBA 3, HBD 3, PSA 73.82, QED 0.53