lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: UWGUNQPSGUBTKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.5, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): O=C(CS)Nc1ccc2ccccc2c1
InChIKey: SGMHGVVTMOGJMX-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 217.29, ALogP 2.71, HBA 2, HBD 2, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCC(c1cccs1)N(C)C
InChIKey: WCNGLYKQWKVZKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.48, ALogP 3.94, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: DRQRBFOUKVMRKM-QGOAFFKASA-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 431.45, ALogP 2.06, HBA 7, HBD 2, PSA 105.44, QED 0.48
Compound (SMILES): Cn1nc(OCc2ccccc2)ccc1=O
InChIKey: XAVIYBCBCMAQJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.24, ALogP 1.36, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NCc2cccs2)sc2c1CCC(C)C2
InChIKey: UZSKTCSMYDEEOI-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.61, ALogP 6.2, HBA 5, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: OCVKDYYAUDEVDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.4, ALogP 3.11, HBA 6, HBD 0, PSA 86.53, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1
InChIKey: KNDJKOCZNJIPJB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.81, ALogP 5.55, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: CRMRQULUOONHLY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.3, ALogP 2.82, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2C)s1
InChIKey: WSGJLBYQAPSIHJ-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 361.46, ALogP 2.02, HBA 9, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIKey: FQUIFMDFGKPAFI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 488.29, ALogP 4.04, HBA 6, HBD 0, PSA 49.56, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O
InChIKey: KPLGAVCWHZIINT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.46, ALogP -2.22, HBA 14, HBD 2, PSA 147.7, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: MVWOYLBXRJDFRS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.39, ALogP 3.2, HBA 6, HBD 1, PSA 113.11, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cn1
InChIKey: UIIGKJWERVGHSE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.29, ALogP 1.14, HBA 4, HBD 2, PSA 84.23, QED 0.8
Compound (SMILES): COc1cc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2cc1OC
InChIKey: ZWVASJZLLZFKJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.41, ALogP 1.44, HBA 5, HBD 1, PSA 88.7, QED 0.9
Compound (SMILES): c1ccc(N2CCN(c3cnccn3)CC2)nc1
InChIKey: YJUNUZINZAANKW-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 241.3, ALogP 1.2, HBA 5, HBD 0, PSA 45.15, QED 0.79
Compound (SMILES): O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZIZXMTNHXFEZNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.59, ALogP 3.26, HBA 7, HBD 0, PSA 70.39, QED 0.58
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIKey: IOPWFRBLZNMHGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.53, ALogP 4.59, HBA 4, HBD 1, PSA 62.21, QED 0.25
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(S)=NCCC(C)C)cc12
InChIKey: PVXVUJKCLBHIHE-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 372.54, ALogP 4.12, HBA 4, HBD 2, PSA 49.75, QED 0.47
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1
InChIKey: UYXLZQXWQMBYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: IBGMVIHZTMPJMI-WQLSENKSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.9, ALogP 1.33, HBA 8, HBD 1, PSA 77.09, QED 0.74
Compound (SMILES): COC(=O)C1(C(=O)OC)C/C=C\C/C=C\c2ccccc2[C@@H]1C[N+](=O)[O-]
InChIKey: QZINBYHRPRNVFU-AMRCGWRHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.38, ALogP 2.74, HBA 6, HBD 0, PSA 95.74, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1
InChIKey: SGZYIKWJEOMMRM-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 478.01, ALogP 3.57, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CS(=O)(=O)O.Cc1cc2c(cc1[N+](=O)[O-])NC(CNC(C)C)CC2
InChIKey: CPELYVXNHLDWEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.34, ALogP 2.63, HBA 4, HBD 2, PSA 67.2, QED 0.65
Compound (SMILES): Cc1cc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIKey: PBENXEGTFRTPOM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.03, ALogP 4.85, HBA 6, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1
InChIKey: KNOHJRRUNQQDRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 1, PSA 67.23, QED 0.94
Compound (SMILES): CC1CCCCN1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: ZFTRDYCQXUXEPH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 408.55, ALogP 2.49, HBA 6, HBD 0, PSA 83.47, QED 0.78
Compound (SMILES): CCC(Sc1nc2[nH]cnc(N)c-2n1)C(=O)O
InChIKey: USXGXECUDHKQHW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.29, ALogP 0.84, HBA 6, HBD 3, PSA 117.78, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIKey: DZWMBXNPBAFQCI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.33, ALogP 1.52, HBA 5, HBD 2, PSA 94.09, QED 0.85
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(OC(C)C)c1
InChIKey: DNMOMEBWSZCZKM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): C=C(C)CNCC(=C)C.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: VIVCKDRUZKLWDE-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.55
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: RQGAICTWROEQES-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 401.51, ALogP 3.42, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: AAKGITIJYOFIBH-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 355.25, ALogP 3.86, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)c(F)c1F
InChIKey: UWUAUBSTHKQAQC-WZZLAKADSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.59, ALogP 6.22, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): O=C(O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DNBOPGHERJNLJK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.43, ALogP 2.02, HBA 4, HBD 1, PSA 70.08, QED 0.81
Compound (SMILES): COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(O)nc2c1
InChIKey: CCEZZFNEIFCJLQ-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 486.59, ALogP 3.48, HBA 7, HBD 1, PSA 98.19, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(O)(O)[C@@]1(O)[C@]1(O)C(=O)c2ccccc2C1(O)O
InChIKey: QHVADKNWNMILPQ-IYBDPMFKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.3, ALogP -1.48, HBA 8, HBD 6, PSA 155.52, QED 0.34
Compound (SMILES): O=C(Nc1cccnc1)c1cnc2ccccc2n1
InChIKey: QFHJDNSRJDHBIM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 250.26, ALogP 2.28, HBA 4, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): OCC1(CO)COC(c2ccccc2)=N1
InChIKey: OHVCJESXVHLJLK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 207.23, ALogP 0.19, HBA 4, HBD 2, PSA 62.05, QED 0.74
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1F
InChIKey: MRDBYTPEZKNLNT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.35, ALogP 4.39, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccccc1C
InChIKey: NSPRWLFSLQVCCC-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 306.82, ALogP 4.69, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: HOEMCUMDJGFYCP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 4.39, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
InChIKey: NTKVYVBGMXHTJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.52, ALogP 1.86, HBA 7, HBD 2, PSA 130.94, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: MWCNONFICGHCLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.95, ALogP 6.22, HBA 6, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cccc(OC)c3OC)CC2)cc1
InChIKey: SZSSPUVLTIDPDR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.5, ALogP 3.53, HBA 5, HBD 1, PSA 51.16, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(C2C(C(=O)OC(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)C)cc1
InChIKey: CQAILSXGLKOREC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.57, ALogP 3.48, HBA 7, HBD 1, PSA 93.14, QED 0.48
Compound (SMILES): CCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: VZLSVWVOKBHFSI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.4, ALogP 4.09, HBA 3, HBD 2, PSA 42.21, QED 0.43
Compound (SMILES): Cl.NCc1cc(-c2cccnc2)n[nH]1
InChIKey: DTGVFGKJVREJRT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: CPSIMDUNVYMPAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 3.35, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1
InChIKey: QCPMERATGLKFHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 509.41, ALogP 5.81, HBA 5, HBD 1, PSA 69.29, QED 0.19
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)[nH]c2c1
InChIKey: QASARHAWWLHGAL-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 437.98, ALogP 4.09, HBA 4, HBD 1, PSA 55.47, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1
InChIKey: CBLDQVQVGAYZED-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 2.87, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): CCc1nn(C(CC)C(=O)NCc2ccc(OC)c(OC)c2)c(=O)c2cc3oc(C)cc3n12
InChIKey: JHGHRTWYDCNPPQ-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 452.51, ALogP 3.4, HBA 8, HBD 1, PSA 100, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1
InChIKey: WGVBYUNQGATRKF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: ITCCMNXMBCGPQD-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 481.62, ALogP 3.82, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NN1CCCCC1
InChIKey: LMTIXRWWHASMIC-GXDHUFHOSA-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 362.43, ALogP 1.44, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): O=C(NNc1nc2ccccc2o1)c1ccccc1
InChIKey: XSCYPIMTGGCJGO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.26, ALogP 2.58, HBA 4, HBD 2, PSA 67.16, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIKey: RQYMWYINDFFWEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.25, ALogP 0.3, HBA 4, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1nn(C)cc1CN1CCC(CO)(CCOc2ccccc2)CC1
InChIKey: LFPUZHKCNORUAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.47, ALogP 2.77, HBA 5, HBD 1, PSA 50.52, QED 0.84
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCc1ccccc1
InChIKey: CAHZKFZAFCIICT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.38, ALogP 3.35, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: NWFVOGCFAPVDLO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.57, ALogP 3.52, HBA 6, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): Cn1c(C[C@@H](O)c2nc3ccccc3n2C)nc2ccccc21
InChIKey: DXHJCBVZZVOUSN-MRXNPFEDSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 2.74, HBA 5, HBD 1, PSA 55.87, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
InChIKey: RZKYEQDPDZUERB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.26, ALogP 2.3, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): O=C/C(=C\Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1
InChIKey: LNJHCCQLDOEINL-ZRDIBKRKSA-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 406.85, ALogP 2.9, HBA 7, HBD 2, PSA 109.5, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIKey: UKZGYKPFEONJRA-SFTDATJTSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.5, ALogP 3.18, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1
InChIKey: BNDMKQXZAHCUNM-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 474.59, ALogP 3.99, HBA 9, HBD 1, PSA 103.41, QED 0.42
Compound (SMILES): O=C1CC(NCc2cccs2)C(=O)N1c1ccc(Cl)cc1
InChIKey: CADMAGPVTOMJLW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 320.8, ALogP 2.82, HBA 4, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O
InChIKey: HINZEOUUJFLYME-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.39, ALogP 1.71, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GPJYREUXKGYKBQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.44, ALogP 1.84, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CCCCc1ccc(-n2c(S)nnc2Cc2cccs2)cc1
InChIKey: HWJISTMCCXOCBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.49, ALogP 4.55, HBA 5, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1
InChIKey: YMZKZLDERWRGNO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.47, ALogP 3.11, HBA 6, HBD 2, PSA 84.22, QED 0.88
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1
InChIKey: ZNJJBPWVRMXZDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.38, ALogP 4.32, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): COC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1
InChIKey: FCVMQHVZPQNQSJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.09, ALogP 3.31, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1C
InChIKey: OHLOQHUWIKIJQP-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 321.42, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=S(=O)(NCc1ccccc1)NCc1ccc(Cl)cc1Cl
InChIKey: BQFYWPCNCGBJKS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.25, ALogP 3.12, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: JRVWIILYWSBUMC-IPFQZCJUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 475.63, ALogP 5.11, HBA 5, HBD 3, PSA 69.75, QED 0.48
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccc2cnccc12
InChIKey: KMFSWUHRISKCRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCN(CCc2ccccn2)CC1
InChIKey: WLBSGYDYSHNKOZ-SILNSSARSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.61, ALogP 2.67, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)CCOc1ccccc1
InChIKey: SRBAZDLSAHEJFJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.38, ALogP 1.8, HBA 6, HBD 2, PSA 107.72, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: DXHUNNXHPABYPU-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 289.36, ALogP 2.68, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O
InChIKey: OYKGNQNESCZSHQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): CCN(CCNC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccc1
InChIKey: VATWBVXWOODOMX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.49, ALogP 1.3, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccn2)CC1
InChIKey: FWMDRVRWLSQQKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.14, HBA 7, HBD 0, PSA 67.79, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1OCC
InChIKey: WSXMMZGXGICPTE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.36, ALogP 2.36, HBA 6, HBD 1, PSA 96.03, QED 0.36
Compound (SMILES): CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ncccc3C)n2C)cc1
InChIKey: RZJMLMIFNXRNEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.53, ALogP 3.95, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O
InChIKey: QLBDDCMDYBXEAO-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 323.31, ALogP 0.66, HBA 6, HBD 2, PSA 122.01, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1
InChIKey: PPKGLFAPTQFTOC-QPJJXVBHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.9, ALogP 4.06, HBA 5, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): CN(c1ccccc1C(=O)NCc1ccccn1)S(C)(=O)=O
InChIKey: XHMGCFZBVCICDV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 1.41, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): CCC(=O)c1ccc(OC(=O)c2cnccn2)cc1
InChIKey: QPBRNLCUYSQLEW-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 256.26, ALogP 2.29, HBA 5, HBD 0, PSA 69.15, QED 0.48
Compound (SMILES): CCCCCCc1cc2cc(C(N)=O)c(=N)oc2cc1O
InChIKey: SAWCUROFELBDAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 2.84, HBA 4, HBD 3, PSA 100.31, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]nc2ccccc12
InChIKey: RMIDOASKOWUGEB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.76, ALogP 2.3, HBA 4, HBD 3, PSA 96.11, QED 0.64
Compound (SMILES): COc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIKey: YSLHFTHLNLJRBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.34, ALogP 2.9, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: QGJNMWJIGUMPES-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.68, ALogP 3.56, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21
InChIKey: MTQSDDFNCZJZNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.53, ALogP 3.29, HBA 3, HBD 0, PSA 57.69, QED 0.78