lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C(C)(C)C)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: OBZWFDZAKMNNDK-MJGOQNOKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.45, ALogP 2.74, HBA 4, HBD 2, PSA 67.79, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(OC)cc1
InChIKey: NJCOQRLPVMVWEP-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 350.37, ALogP 4.12, HBA 6, HBD 0, PSA 70.54, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: PTAHPORWUPMHGE-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 343.77, ALogP 2.29, HBA 5, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: CFXNGJWWWGNESM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.41, ALogP 3.43, HBA 5, HBD 1, PSA 77.62, QED 0.83
Compound (SMILES): O=C(CSc1ccccc1F)NC(=O)NCc1ccco1
InChIKey: KHDHHNXOEBMYIS-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 308.33, ALogP 2.54, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)nn1C
InChIKey: JXTKKLVSLDLCBG-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 361.45, ALogP 3.62, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N
InChIKey: CTENAVZLUIFZJC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.24, ALogP 2.04, HBA 6, HBD 1, PSA 83.03, QED 0.88
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N1c1ccccc1
InChIKey: PHFMDOMNZUSADB-NBVRZTHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1
InChIKey: SLUZGJXTGTZSEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.35, ALogP 6.23, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC2=NCCS2)cc1S(=O)(=O)N1CCCCC1C
InChIKey: QZFGPZRJTRQSFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.52, ALogP 2.09, HBA 6, HBD 1, PSA 88.07, QED 0.84
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)(Nc1nnc(C)s1)C(F)(F)F
InChIKey: BWULONIMNSSXFO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.37, ALogP 2.51, HBA 7, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(O)CCCC2=N1
InChIKey: QYQLIKPVYVRRIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.68, QED 0.75
Compound (SMILES): Cc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1
InChIKey: AYVWWWTWXUWMKP-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 364.41, ALogP 3.11, HBA 5, HBD 2, PSA 111.11, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3cc(Br)ccc3OC)CC2)c1.O=C(O)C(=O)O
InChIKey: HGMNKQSPAYKULL-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 419.32, ALogP 3.42, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BQVLZYHPIDTUEO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.88, ALogP 1.82, HBA 5, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): Oc1nc(/C=C/c2ccc(OC(F)F)cc2)nc2c1cnn2-c1ccccc1
InChIKey: VHARRHXYVHMWPX-DHZHZOJOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.35, ALogP 4.29, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cc1snnc1C(=O)NC(=S)Nc1ccccc1
InChIKey: KIEPWQSLXDTDTP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.36, ALogP 1.97, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: VXICDBYJGXJOPA-JCMHNJIXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.53, ALogP 3.98, HBA 6, HBD 1, PSA 88.6, QED 0.51
Compound (SMILES): O=C(C1CCCO1)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: WQQUVOYAGTWXPT-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 340.42, ALogP 2.37, HBA 4, HBD 1, PSA 53.01, QED 0.93
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: PZXITPODVAZOPN-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 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: JBLCBTWLKVAQKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.53, ALogP 4.36, HBA 9, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c1
InChIKey: JYFJRCDEQVLCJI-IZZDOVSWSA-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 352.46, ALogP 4.5, HBA 5, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIKey: QDJPKFZAZDXLNW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.45, ALogP 3.73, HBA 6, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: QSCSSKXNNSBHBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.31, ALogP 2.68, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIKey: VAQNQOJXXRGOCD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.47, ALogP 2.35, HBA 9, HBD 1, PSA 125.3, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)N3CCOCC3)cc2c1
InChIKey: OGRSARXPUXZKCB-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 381.43, ALogP 3.3, HBA 5, HBD 1, PSA 79.04, QED 0.75
Compound (SMILES): CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1
InChIKey: MEDNNPLNMHHDHL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.54, ALogP 2.77, HBA 4, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIKey: VQCJKHVVHKVDCH-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 288.33, ALogP 2.38, HBA 6, HBD 0, PSA 72.21, QED 0.64
Compound (SMILES): Cl.OC(COc1ccc(Cl)cc1)CN1CCN(c2ccccc2)CC1
InChIKey: RUNSEJKNBWSMLK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.86, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccnc2)s1
InChIKey: QEURWAOCGIZPBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 2.31, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1
InChIKey: DAKHCIUKYFQQEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: JENJUGAPZIICFI-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 431.47, ALogP 2.83, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): Cc1cccc(N=Nc2c(O)[nH]c3ccc(F)cc23)c1
InChIKey: ONRBWPMHVAEINQ-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 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2
InChIKey: VHRQSVFBNQBDQC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.45, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC(C)C(=O)NC(=S)NCC(=O)c1ccccc1
InChIKey: XOZPATVMTPLBBE-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 264.35, ALogP 1.52, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1
InChIKey: GPLLWTOHDZTDDU-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 332.43, ALogP 2.11, HBA 7, HBD 1, PSA 83.9, QED 0.93
Compound (SMILES): OCCN(Cc1ccccc1)c1ncnc2sccc12
InChIKey: RHQPWRIKACUCNW-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 285.37, ALogP 2.69, HBA 5, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): O=C(CN=C(S)N(Cc1ccc(F)cc1)C1CCCCC1)NCCN1CCOCC1
InChIKey: SBLBODOOSZHKRU-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 436.6, ALogP 2.69, HBA 4, HBD 2, PSA 57.17, QED 0.37
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl
InChIKey: UPOGOBRIGAKYDA-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 344.15, ALogP 3.26, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CCOc1ccccc1CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: CHAVUMKSKLLIKH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.61, ALogP 3.92, HBA 5, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1
InChIKey: CDJFNGFYMWYIPZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 14311 nM (pChEMBL 4.840000152587891)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIKey: XHQZXOJAXGHTPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 3.67, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): O=C(COc1ccccc1Cl)c1ccc[nH]1
InChIKey: LPYDYIDOYRKNIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.67, ALogP 2.93, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br
InChIKey: OKWADUGBVLWSTN-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 332.2, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCc1cccnc1
InChIKey: RECXFIDILPOWJI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.48, ALogP 3.32, HBA 5, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2
InChIKey: CDAJLEUTIJZOPQ-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 397.5, ALogP 3.26, HBA 6, HBD 0, PSA 75.45, QED 0.72
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)c1
InChIKey: HKAKSIDZHIMZEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 47810 nM (pChEMBL 4.320000171661377)
Descriptors: MW 363.38, ALogP 3.63, HBA 8, HBD 2, PSA 108.32, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1Cc1ccccc1
InChIKey: IKEOPVAEBLWHGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.53, ALogP 2.92, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): CCNC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: BDXHZMMAIDFPBE-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 268.27, ALogP 1.54, HBA 4, HBD 3, PSA 96.89, QED 0.75
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C
InChIKey: CYLFWHNOSNTHJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.35, ALogP 2.07, HBA 7, HBD 1, PSA 99.29, QED 0.5
Compound (SMILES): Oc1ccccc1CNc1ncc(Br)cc1Br
InChIKey: KNZGJCCJDSVZTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.03, ALogP 3.92, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: HZLOPIKHRMROQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.93, ALogP 3.87, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)NCCCCNC(=O)c2ccc(OCC)cc2)cc1
InChIKey: KVAPCTCNDMMYEI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl
InChIKey: RPTBEJCGKVGUHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.35, ALogP 4.44, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: APIYEPLGYPSAPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.87, ALogP 2.28, HBA 6, HBD 3, PSA 130.67, QED 0.57
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1CCCn1ccnc1
InChIKey: PTFNZEWBCJYWHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 1, PSA 68.76, QED 0.63
Compound (SMILES): COCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2)n1
InChIKey: VZDKOZMMYWDIPL-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 365.89, ALogP 3.41, HBA 6, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): Clc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: SBWILTSWVMTIGK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.87, ALogP 6.24, HBA 5, HBD 0, PSA 51.81, QED 0.37
Compound (SMILES): CCc1cccc2c(O)c(C(=O)NCCN3CCOCC3)cnc12
InChIKey: IIYHVMWJTSHQCY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.4, ALogP 1.56, HBA 5, HBD 2, PSA 74.69, QED 0.87
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCCCC1
InChIKey: HMHKCGHCAYDCII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.34, ALogP 2.76, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CZUSITLIFNHQMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccco1
InChIKey: DEPIOUCUZMDKDH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.36, ALogP 3.13, HBA 5, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1
InChIKey: URVFZTCZXZQCBF-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 315.33, ALogP 2.09, HBA 4, HBD 3, PSA 100.44, QED 0.74
Compound (SMILES): N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccs1
InChIKey: CZQYJAVKKZOKOE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1
InChIKey: TZVVPYZXGLGALB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 4.88, HBA 7, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.[Cl-]
InChIKey: YBRYOQNWICKZRB-UHFFFAOYSA-M
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 309.82, ALogP 4.09, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): O=Cc1ccc(OC2OCCOC2Oc2ccc(C=O)cc2)cc1
InChIKey: ZDYGYTYXTOVNCD-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 328.32, ALogP 2.47, HBA 6, HBD 0, PSA 71.06, QED 0.76
Compound (SMILES): O=S1(=O)N=CN(Cc2cccc(F)c2)c2ccccc21
InChIKey: BGGSDGRUZZQZPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 2.56, HBA 3, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): CCOC(=O)CC(=O)Nc1nc2ccccc2s1
InChIKey: NVCMBFZXLYWPCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 2.19, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): N#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N
InChIKey: NOVTYSBUFCJCKB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.34, ALogP 3.96, HBA 6, HBD 0, PSA 87.52, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc(OC)c1OC
InChIKey: GKMUNQBSDDBDID-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 421.45, ALogP 3.31, HBA 7, HBD 1, PSA 83.72, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: VIJYHUYYAJEIMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.43, ALogP 5.01, HBA 5, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): COC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIKey: VNXUBAJLDDCREJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.77, ALogP 0.24, HBA 8, HBD 1, PSA 113.39, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1
InChIKey: ASEDNWCJVUADNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.4, ALogP 3.35, HBA 5, HBD 2, PSA 72.03, QED 0.67
Compound (SMILES): C=C(C)C(=O)OC[C@@H]1CCC[N@+]2(C)CCCCC12
InChIKey: NCRJWESTCYMYTR-SFIRGFGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC
InChIKey: MGPNANYPBQLVAJ-WODKQQOUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 638.77, ALogP 5.4, HBA 6, HBD 2, PSA 117.11, QED 0.27
Compound (SMILES): C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCCCC1
InChIKey: LYVZKBMIGORCQG-WHMROJOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 646.71, ALogP 6.4, HBA 4, HBD 2, PSA 98.65, QED 0.25
Compound (SMILES): N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2
InChIKey: OIOSNUJQWHDZQD-VOTSOKGWSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 25469 nM (pChEMBL 4.590000152587891)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)cc1
InChIKey: KWYIRIDJNLUGTO-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 431.54, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CSc1n[nH]c(NCc2cccs2)n1
InChIKey: DSCFVUXWECSQFR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 226.33, ALogP 2.2, HBA 5, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21
InChIKey: LGQXXDIQLSEWBL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.57, ALogP 2.73, HBA 5, HBD 1, PSA 88.48, QED 0.69
Compound (SMILES): COc1cccc(C(=O)n2c3ccccc3c3ccccc32)c1
InChIKey: AERVKRRJTQSXPN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 13731 nM (pChEMBL 4.860000133514404)
Descriptors: MW 301.35, ALogP 4.49, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1
InChIKey: CPKVLBLLLBBOQB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.71, ALogP 6.47, HBA 3, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cc(Cl)ccc2Cl)nc1
InChIKey: XFLBUWGBNRNFRL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.18, ALogP 2.6, HBA 6, HBD 2, PSA 114.23, QED 0.62
Compound (SMILES): NNC(=O)c1cc(Cl)ccc1Cl
InChIKey: XECBCXNWGBDIMG-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 205.04, ALogP 1.6, HBA 2, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): Clc1ccc(CCNc2nc3ccccc3s2)cc1
InChIKey: CTFOAAMGTRXWMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.8, ALogP 4.6, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: ASIFFORSFRBKPX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.43, ALogP 2.13, HBA 7, HBD 0, PSA 123.89, QED 0.41
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIKey: HZKGJOFQEPQYBA-JXAWBTAJSA-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 434.58, ALogP 3.05, HBA 6, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCCO1
InChIKey: DSVYTNZNWVBSFV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.82, ALogP 1.72, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1F
InChIKey: HWJPTRXDEQEDIR-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 379.42, ALogP 1.41, HBA 7, HBD 1, PSA 98.48, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: XRYFMUWEGDKEIV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.43, ALogP 2.35, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1
InChIKey: JABSKGQQWUDVRU-UHFFFAOYSA-O
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 257.36, ALogP 2.41, HBA 3, HBD 1, PSA 32.04, QED 0.85
Compound (SMILES): CN(C)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1
InChIKey: WELAEQDJIHDLOB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 12674 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.46, ALogP 2.58, HBA 5, HBD 1, PSA 62.46, QED 0.94