lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2c(F)cccc2Cl)c1
InChIKey: IIEVKCAXAKQTLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.9, ALogP 4.49, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1
InChIKey: MPNPAXHMJUXTOP-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 506.7, ALogP 3.96, HBA 7, HBD 0, PSA 58.44, QED 0.36
Compound (SMILES): CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: MZFHMZRWRAITDC-QNGOZBTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6750 nM (pChEMBL 5.171000003814697)
Descriptors: MW 484.58, ALogP 2.6, HBA 6, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): CC(C)Cc1nc(O)c(C#N)c2c1CCC2
InChIKey: QOUMCRXJXXVERM-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 216.28, ALogP 2.35, HBA 3, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): CCOC(=O)Cn1c(C(C)=O)nc2ccccc21
InChIKey: VLZVBDHZERICLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 1.8, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: RMWLRXRHMURNEI-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 352.39, ALogP 2.09, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1
InChIKey: FNQHDVJITZBDDD-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 502.96, ALogP 3.34, HBA 8, HBD 1, PSA 114.1, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2ccccc2)c(N)c1
InChIKey: IQOJDSWWUHQSEO-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 209.25, ALogP 2.88, HBA 3, HBD 2, PSA 61.84, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl.Cl
InChIKey: SQGDADARKSTQPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.95, ALogP 2.21, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIKey: LYHNXOLTRNCOGM-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 394.48, ALogP 4.87, HBA 6, HBD 0, PSA 55.05, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3
InChIKey: WQNWBHVRHSNPDS-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 403.51, ALogP 5.58, HBA 5, HBD 2, PSA 81.15, QED 0.47
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O
InChIKey: VUJJROIHZYNHNT-GZTJUZNOSA-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 427.48, ALogP 2.26, HBA 7, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2cccs2)cc1
InChIKey: CNFVPOXTAFBXGS-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 417.64, ALogP 5.22, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): O=C(CN1CCc2ccccc2C1)NCC(=O)Nc1ccc(F)cc1
InChIKey: YBEGTTUDTWSCOT-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 341.39, ALogP 1.94, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1cc2nc(CN3CCN(C(C)=O)CC3)nc(O)c2cc1OC
InChIKey: CUSWKBLPVSUDBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.39, ALogP 1.02, HBA 7, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
InChIKey: PGWGEFJNLXUHIE-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.44, ALogP 2.09, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1
InChIKey: OJHOBHVHVQHKMF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.49, ALogP 1.54, HBA 9, HBD 1, PSA 128.03, QED 0.54
Compound (SMILES): O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCC1CCCO1
InChIKey: ZLPCSUTUGYFBMO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.49, ALogP 2.6, HBA 6, HBD 2, PSA 93.21, QED 0.77
Compound (SMILES): Cl.c1ccc(Cc2ccc(OCCn3ccnc3)cc2)cc1
InChIKey: XFHSURGMUUBGKW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 3.55, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: XZEXFVOBQRWBEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.42, ALogP 3.21, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): N#Cc1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: KFFZSVNNNYTGIJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.34, ALogP 2.52, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QEZCYQQCUOSFCC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.48, ALogP 3.51, HBA 2, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O
InChIKey: ATBIVZVSVDEFCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)n1
InChIKey: DGGCLIZYLJYSHZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.24, ALogP 4.15, HBA 5, HBD 2, PSA 95.63, QED 0.66
Compound (SMILES): Cc1cc(C(F)(F)F)n2ncc(-c3ccc(F)cc3)c2n1
InChIKey: YGKPGZHKZHIYKA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.24, ALogP 3.86, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21
InChIKey: GICGDODFUUVQPY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.44, ALogP 4.22, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1
InChIKey: GGTDEVOEZCGTRZ-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 381.43, ALogP 3.67, HBA 6, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3[nH]c4nc5ccccc5c-4nc3c2)cc1
InChIKey: YFUKIFQJJCTWBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.42, ALogP 4.45, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1.Cl
InChIKey: VWDBSIHOEBTCKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.5, ALogP 2.75, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIKey: IVPXNHAPVKVMOO-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 401.54, ALogP 2.96, HBA 7, HBD 2, PSA 89.43, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1Cl
InChIKey: ORUNDBNCQYLJHJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.79, ALogP 3.76, HBA 5, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Cn1c(CCNC(=O)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: MOENMGADWCQLDG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 2.72, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): CCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC
InChIKey: ONRKVBIKXKURQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 4.39, HBA 8, HBD 0, PSA 96.49, QED 0.14
Compound (SMILES): C=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: QSKWJKMGWQGQFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.42, ALogP 3.28, HBA 6, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)OCCCl)s2)cc1
InChIKey: CZNVCLKSSVUTBI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.89, ALogP 3.35, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)c(OC)n2)cc1
InChIKey: SKZNCVGEDWVOJS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.44, ALogP 4.5, HBA 8, HBD 0, PSA 88.73, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1
InChIKey: DVGXMHFFTNUUSO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.57, ALogP 2.52, HBA 6, HBD 2, PSA 129.72, QED 0.54
Compound (SMILES): Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1
InChIKey: APNUKLIDXPYRCL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 3.49, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1
InChIKey: ORNASBUGIMSYOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.46, ALogP 4.54, HBA 5, HBD 0, PSA 42.85, QED 0.39
Compound (SMILES): Cn1cc(NC(=O)CCl)cn1
InChIKey: JKMBFTFWNDHJCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 173.6, ALogP 0.6, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: IXWJHVVKQKWIMB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 550.66, ALogP 3.56, HBA 9, HBD 1, PSA 116.54, QED 0.3
Compound (SMILES): CSc1nc(C)c2cc(C)oc2n1
InChIKey: LDFVVXAGANVICU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 194.26, ALogP 2.56, HBA 4, HBD 0, PSA 38.92, QED 0.52
Compound (SMILES): COCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIKey: JWEDFPBDFJPAIR-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 369.42, ALogP 2.02, HBA 9, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2cc3c(cc12)OCCO3
InChIKey: KFQATEOFTMUMAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.33, ALogP 3.43, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccco1
InChIKey: LMVQSTHLGSRWEZ-DTQAZKPQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 49.05, QED 0.79
Compound (SMILES): O=C(O)Cn1cc2c(n1)CCCCC2
InChIKey: JAQGEGJZBQCNKL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 194.23, ALogP 1.24, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: BSLVBQVSEMKXFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 2.18, HBA 7, HBD 1, PSA 102.01, QED 0.69
Compound (SMILES): CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NOCIVDYRWMWTQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.99, ALogP 4.92, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CC(=O)NCCn1c(C)cc2ccccc21
InChIKey: MQGJKBJWXCGVLJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 216.28, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: SIQDVZVREGRHQG-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 357.45, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N
InChIKey: MVNYIPQDYBIBFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 0.02, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): CCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIKey: XFHHLMDMACUHAZ-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.45, ALogP 2.74, HBA 3, HBD 1, PSA 38.27, QED 0.83
Compound (SMILES): CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1
InChIKey: JRLMMSKQNCXUAA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 495.62, ALogP 2.24, HBA 6, HBD 1, PSA 113.09, QED 0.6
Compound (SMILES): CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1
InChIKey: XFBYOLHFKOMHBG-KNTRCKAVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.41, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(OC)c1
InChIKey: WACPTWSVWOLEFK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.93, ALogP 3.68, HBA 7, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: KDPPNQHXZAHBAB-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 465.35, ALogP 4.75, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: CQDFIJDPEVAZDP-RAXLEYEMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 2.95, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: AVRWJSHUUIQGJM-LFIBNONCSA-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 396.45, ALogP 4.82, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: YWWJFCDEPLSNQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.83, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Nc1cc(=O)[nH]n1C1CCN(c2ccccc2)CC1
InChIKey: XLQNVRSWDKZPER-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 = 2611 nM (pChEMBL 5.579999923706055)
Descriptors: MW 258.32, ALogP 1.6, HBA 4, HBD 2, PSA 67.05, QED 0.86
Compound (SMILES): Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1
InChIKey: YUBRFLQVVGZLGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.47, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): Cc1cc2c([nH]c3ccccc32)c(C)n1.Cl
InChIKey: CEQBYMSNMGSBBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.25, ALogP 3.33, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)c1
InChIKey: ISANCKQPZHRRBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.45, ALogP 3.09, HBA 3, HBD 2, PSA 44.7, QED 0.84
Compound (SMILES): CC(=O)/C=C1\NC(=O)c2c(C)cc(C)nc2N1c1ccccc1
InChIKey: SSMTUWOTXCQUQD-XNTDXEJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 3.01, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1
InChIKey: ACNNCOGMOHSNFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.55, ALogP 2.94, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1CC
InChIKey: ORTNJDJWRLSLQW-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 384.47, ALogP 2.88, HBA 8, HBD 1, PSA 94.82, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(F)c2)cc1
InChIKey: YDCVLNKBRGVWRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.64, ALogP 6.13, HBA 6, HBD 2, PSA 97.55, QED 0.27
Compound (SMILES): C=CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: KBECLAABBFQIAI-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 326.45, ALogP 4.84, HBA 5, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: HYAVOECSBHXBNB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.42, ALogP 3.7, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1
InChIKey: RHFOUDVLAGRSEK-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 291.42, ALogP 3.64, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O
InChIKey: GSDIPVFJRICBLL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 387.44, ALogP 2.02, HBA 8, HBD 0, PSA 85.61, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1
InChIKey: FHOQXIXVIMXNML-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 4.4, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YXPSKDWPGKXZED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.38, ALogP 3.82, HBA 6, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2\N(CC)c3ccccc3C2(C)C)SC1=S
InChIKey: XHJPGKJKEHAANQ-MAEUFBSDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.56, ALogP 4.84, HBA 4, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): O=C1CSC(c2cccnc2)N1CCc1ccccn1
InChIKey: CGLSDQGDMOOIGN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.37, ALogP 2.29, HBA 4, HBD 0, PSA 46.09, QED 0.86
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-DEDYPNTBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CCc1nnc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)s1
InChIKey: DLRCBINDKIHAJC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 1.68, HBA 6, HBD 1, PSA 88.33, QED 0.91
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1
InChIKey: DIEHFKDYXISRFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 541.37, ALogP 3.08, HBA 8, HBD 2, PSA 135.38, QED 0.38
Compound (SMILES): Cn1c(NCc2cccc(Br)c2)nc2ccccc21
InChIKey: FMAYRWJOWQYEHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.2, ALogP 3.95, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): CC(O)CNCCCOc1ccccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: UUVMAICMXLRACZ-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 315.41, ALogP 3, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1
InChIKey: ZRLUXUMSTODBNH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.59, ALogP 3.94, HBA 8, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: MMHGYEPZAXAWCK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.48, ALogP 5.61, HBA 6, HBD 1, PSA 85.13, QED 0.34
Compound (SMILES): Cc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZHCVDOMFBJLVSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.28, ALogP 3.34, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12
InChIKey: JVJKRLJOOGMLOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.47, ALogP 1.85, HBA 5, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1
InChIKey: QNUHZILWONFXCK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.51, ALogP 1.52, HBA 8, HBD 3, PSA 104.39, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccccn1)C2=O
InChIKey: YCNZTLIIMYAKCG-RAXLEYEMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(C)c1C
InChIKey: SUXYUTDFQHBRKF-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 401.55, ALogP 2.84, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1
InChIKey: NNBHCZXOHFSMTR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462, ALogP 4.53, HBA 7, HBD 0, PSA 73.87, QED 0.56
Compound (SMILES): Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: YTSHLWWOTXTPTK-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 358.42, ALogP 0.38, HBA 7, HBD 2, PSA 99.12, QED 0.77
Compound (SMILES): CCn1nnc(NC(=O)c2cccnc2Cl)n1
InChIKey: ZRUAKNXGWBDFFI-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 252.66, ALogP 0.99, HBA 6, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIKey: YQELZJTYXBBGIH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.78, ALogP 4.2, HBA 5, HBD 1, PSA 98.54, QED 0.4