lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)c(O)c1
InChIKey: ZBEOXDOMNQUUKS-VAWYXSNFSA-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 444.53, ALogP 2.6, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccno3)n2)cc1
InChIKey: POMVBNWHEFNIIB-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 269.3, ALogP 3.69, HBA 5, HBD 0, PSA 64.95, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1
InChIKey: PKXBRSAGPJVSQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.49, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: JXVHJUZZJVAJIL-UTNOOFTGSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 5.54, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COC(=O)CSC(C(=O)Nc1ccc(C)c(C)c1)c1ccccc1
InChIKey: FDHZUAUQNQDTOP-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 343.45, ALogP 3.89, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1OC
InChIKey: XUSVTWTWAHVFLI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 395.46, ALogP 4.11, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(Cl)cc1
InChIKey: MCEUEMILDHFTQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.75, ALogP 3.98, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC)C2
InChIKey: XMIKDFAMFAMQPO-CPNJWEJPSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 289.42, ALogP 2.98, HBA 4, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1
InChIKey: VYUDEOJFYNCAMU-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 3.29, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
InChIKey: MFRHFEWSEQENDR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.4, ALogP 2.75, HBA 6, HBD 4, PSA 116.28, QED 0.54
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIKey: FEEQPJWYSVCSDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.44, ALogP 4.32, HBA 5, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1
InChIKey: NQPYSXCMGOGCRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 2.96, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C)c(=O)c2c1C
InChIKey: GNUULMWCIYPLDD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.59, ALogP 3.14, HBA 9, HBD 1, PSA 90.92, QED 0.36
Compound (SMILES): CCN(CC)Cc1c[nH]c2ccccc12
InChIKey: RCGABEQHDDFFRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.3, ALogP 3.01, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: SDNBEVPGQRBNEI-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 14405 nM (pChEMBL 4.840000152587891)
Descriptors: MW 382.42, ALogP 4.15, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIKey: NGSNGVONPVHSOJ-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 394.39, ALogP 3.19, HBA 7, HBD 1, PSA 116.36, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1
InChIKey: VQBHUVKMXXSCFA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCC(C(N)=O)CC3)c(C)o2)cc1OC
InChIKey: NLUHJUSZCANCPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 2.62, HBA 7, HBD 1, PSA 107.89, QED 0.68
Compound (SMILES): c1ccc(-c2csc(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: FTSQBBKLRKHKJE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1
InChIKey: DXKBMLFQENYTOP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  27140 nM (pChEMBL 4.565999984741211)
Descriptors: MW 255.28, ALogP 3.77, HBA 4, HBD 2, PSA 74.05, QED 0.82
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1
InChIKey: UNNVTXBVIMHXGU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 474.68, ALogP 4.2, HBA 5, HBD 1, PSA 37.88, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1
InChIKey: KTXBCLQBGBIRKR-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 = 3946 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.55, ALogP 5.42, HBA 5, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-CFOLLTDRSA-M
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIKey: GUUNEUKXRAWSTD-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.84, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: NRIHKGYGPOOPDH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.16, ALogP 5.26, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: CRYXAAVTCSNUTR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.35, ALogP 2.24, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIKey: KVSFNSYWZHJDIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.44, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CC(Sc1cnc2ccccc2n1)C(=O)O
InChIKey: BXEUQCFQLZLPFJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.28, ALogP 2.2, HBA 4, HBD 1, PSA 63.08, QED 0.82
Compound (SMILES): CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O
InChIKey: XOCHAOUYLQXXBR-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 360.41, ALogP 4.56, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1
InChIKey: INXGLCMELOFKEC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 467.5, ALogP 2.7, HBA 7, HBD 1, PSA 121.02, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIKey: VJKSSQPNFAJWFE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.44, ALogP 2.75, HBA 7, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2
InChIKey: DPGWWTYNLVEBML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Clc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: GFJNNGKTSOPVAY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 218.69, ALogP 3.15, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIKey: TXBSZFRAJWPCKW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.53, ALogP 4.5, HBA 6, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn3cccnc23)CC1
InChIKey: WTPUHJGRHJWNSZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.38, ALogP 1.7, HBA 6, HBD 0, PSA 62.97, QED 0.73
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XANAAWISPCISEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.82, ALogP 3.27, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1
InChIKey: HDSZBGAZHXJUBB-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 315.35, ALogP 3.12, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1
InChIKey: HODCFGMPNXBCQP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.3, ALogP 5.35, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCc2cccs2)c2ccccc2n1
InChIKey: UDIQFQCNROJRLF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.48, ALogP 4.98, HBA 5, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: VEZIIIVWRSRMBR-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 370.36, ALogP 3.29, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(Br)cc3)c2c1C
InChIKey: XVONCLBBPYXJHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.42, ALogP 6.47, HBA 5, HBD 1, PSA 54.88, QED 0.35
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NVQXCCJACMJGKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.45, ALogP 1.39, HBA 9, HBD 0, PSA 114.73, QED 0.65
Compound (SMILES): C[n+]1cc(C(=O)N2CCCCC2)ccc1/C=C/c1c[nH]c2ccccc12.[I-]
InChIKey: CCGRILLSWYWEGO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.45, ALogP 3.79, HBA 1, HBD 1, PSA 39.98, QED 0.72
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1
InChIKey: FQDPURZQDJJLRZ-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 313.4, ALogP 2.59, HBA 2, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: GZDBXDZKEVWWRH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.28, ALogP 1.05, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(C)c2=O)c2ccccc21
InChIKey: UJYYHSDVNCCMQT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 3.67, HBA 7, HBD 0, PSA 74.83, QED 0.48
Compound (SMILES): O=C(Nc1cccc(N2CCCC2)c1)c1cccs1
InChIKey: MXJSSBWIVHLFQW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.37, ALogP 3.6, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: VMBOTZDBDOQIBW-OQLLNIDSSA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.35, ALogP 1.81, HBA 6, HBD 3, PSA 120.75, QED 0.55
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WEAZROGNZZIRPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at N-terminal 3HA-tagged human CB1 receptor expressed in HEK293 cells assessed as reduction in CP55940-stimulated inhibition of forskolin-induced cAMP accumulation measured for 20 mins by BRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 274.75, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RWTXTYULNIJWJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 3.77, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1
InChIKey: AYBQEWWUCWERSR-XYOKQWHBSA-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 286.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1
InChIKey: WJHCRSXYDYHOGJ-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 448.5, ALogP 4, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIKey: GPPQGEVEQWTMHI-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 380.51, ALogP 4.1, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)C(c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1
InChIKey: MBDUXQUNTFFCDU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 490.61, ALogP 5.43, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: RLZMJMCIKMQGOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.06, ALogP 4.41, HBA 6, HBD 2, PSA 77.15, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: KNLBJJWWKPSMLJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 4.34, HBA 5, HBD 0, PSA 36.67, QED 0.51
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(Oc4ccccc4)cc3)cc2)=N1
InChIKey: QFFSNQJKVMTZBJ-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.56, ALogP 6.67, HBA 5, HBD 1, PSA 50.69, QED 0.34
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCc1ccco1
InChIKey: VUZSZFJXWQQXLX-XDJHFCHBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.46, ALogP 4.54, HBA 5, HBD 1, PSA 80.19, QED 0.34
Compound (SMILES): COc1ccc(C)cc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: UYUMUOMARMYKFR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.47, ALogP 3.14, HBA 4, HBD 1, PSA 40.96, QED 0.53
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1
InChIKey: VRCGBBDOIJGWCX-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 421.45, ALogP 2.72, HBA 8, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: WRXPZRFYEQQRLN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC
InChIKey: WHZPUPZTNKAMOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 3.28, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): Cc1cnc(NC(=O)c2ccco2)s1
InChIKey: ATYMTSQESJVQLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CN1c2ccccc2Oc2nnc(N3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KKEGVNCPHQPGEI-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 373.46, ALogP 3.67, HBA 6, HBD 0, PSA 44.73, QED 0.7
Compound (SMILES): CCCCCN1C=CC=C/C1=C\C=C(C#N)C#N
InChIKey: VXKIUNAKLZHXAQ-OQLLNIDSSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 30304 nM (pChEMBL 4.519999980926514)
Descriptors: MW 239.32, ALogP 3.42, HBA 3, HBD 0, PSA 50.82, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1
InChIKey: VTCCIEMEGJFJRC-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 443.55, ALogP 3.27, HBA 9, HBD 0, PSA 94.12, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: IXGSPDQACZJTAQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 280.37, ALogP 3.84, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc21
InChIKey: OTSSYHNUHICULA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.44, ALogP 5.08, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): Oc1nc(SCc2ccccc2Cl)nc2c1cnn2-c1ccccc1
InChIKey: RHNVWQCXSUERBS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.85, ALogP 4.47, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=C(Nc1ccccn1)c1onc2c1CCCC2
InChIKey: AEFIRBXSHOOPQH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.27, ALogP 2.2, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): CCn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: PQLPRDUYWXAGDN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  2370 nM (pChEMBL 5.625)
Descriptors: MW 440.53, ALogP 4.47, HBA 6, HBD 1, PSA 104.33, QED 0.59
Compound (SMILES): N=C(NOC(=O)c1ccc(Br)o1)c1ccccn1
InChIKey: HGTKRUGEOLERKS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.11, ALogP 2.12, HBA 5, HBD 2, PSA 88.21, QED 0.5
Compound (SMILES): COc1cccc(-n2cnc3scc(-c4cccs4)c3c2=O)c1
InChIKey: MZVDIUPFRRXAIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.43, ALogP 4.18, HBA 6, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OS(C)(=O)=O
InChIKey: VIQCYDLWBWRDFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.45, ALogP 3.44, HBA 7, HBD 0, PSA 92.04, QED 0.6
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)cn1
InChIKey: JBTIXYZABMASJD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.46, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.57
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1
InChIKey: PSJRFFDISQCUCE-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5312 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.56, ALogP 2.98, HBA 8, HBD 2, PSA 129.51, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O
InChIKey: JDXMQMFUMIPHFW-GQCTYLIASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.18, ALogP 0.28, HBA 6, HBD 1, PSA 122.76, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2F)cc1
InChIKey: NAKRQXGPNMLJFO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.39, ALogP 3.85, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: DNLAYQQZZBUXSZ-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 300.36, ALogP 2.53, HBA 2, HBD 3, PSA 82.19, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccccc1Cl
InChIKey: ATJKTFHGQQJWCJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.74, ALogP 3.49, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc(N2CCOCC2)cc1
InChIKey: XYDITPWFJUVCQQ-RUDMXATFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.36, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): c1ccc(C(Cc2nc(-c3ccccn3)no2)c2ccccc2)cc1
InChIKey: WACXPWUMJWKXLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.39, ALogP 4.51, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: NGUWXNDMAICZGH-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.7, ALogP 6.2, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1
InChIKey: AVVSLPIKBKSWIP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.24, ALogP 4.87, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): OC1CCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)CC1
InChIKey: LKFYGMKCUDNBOX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.45, ALogP 3.8, HBA 3, HBD 3, PSA 47.86, QED 0.46
Compound (SMILES): CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIKey: XXIUIGXFLWPKGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 510.98, ALogP 5.66, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIKey: WXHATIKFEHRENZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.46, ALogP 3.86, HBA 6, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIKey: XBROEAFTUKWFEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.35, ALogP 4.19, HBA 6, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COCCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1ccccn1
InChIKey: AVVPYLHEEICPCN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 371.55, ALogP 5.02, HBA 3, HBD 1, PSA 37.72, QED 0.32