lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)C(=O)OC2
InChIKey: RLMZLXDUBOMHDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.3, ALogP 2.57, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): COc1cc(C2CC(=O)Nc3ccccc3S2)cc(OC)c1OC
InChIKey: KYEZPKHKPRZCNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.42, ALogP 3.89, HBA 5, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: KUJAJRBKFGZHRW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 17176 nM (pChEMBL 4.760000228881836)
Descriptors: MW 501.54, ALogP 5.36, HBA 5, HBD 2, PSA 101.3, QED 0.31
Compound (SMILES): COc1ccc(C2CC(=O)C=C(O)C2)cc1
InChIKey: VMWQNDYIARTQTB-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 218.25, ALogP 2.58, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2c1C
InChIKey: LSOCPVKTLPBGGU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 401.44, ALogP 2.23, HBA 5, HBD 3, PSA 131.35, QED 0.56
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC3CCc4ccccc43)no2)c(Cl)c1
InChIKey: YHCBYGAFWINCAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.85, ALogP 4.33, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)cc1
InChIKey: ZHXVJQVGJDYRSD-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 368.4, ALogP 1, HBA 8, HBD 0, PSA 95.14, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: GFLXDNHNMXOWEX-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 370.41, ALogP 1.83, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): CCCCN1CC(c2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)CC1=O
InChIKey: ZBVPUPNQSOHMAU-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 433.6, ALogP 5.63, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl
InChIKey: FWTCLSCODSHZGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.7, ALogP 2.48, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): COCCNCCCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: HQBIKSWLESSLIZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.34, ALogP 2.3, HBA 5, HBD 1, PSA 73.63, QED 0.4
Compound (SMILES): Cn1c(=O)n(CCC(=O)O)c2ccccc21
InChIKey: GKRUPQCGSGTQDB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.23, ALogP 0.81, HBA 4, HBD 1, PSA 64.23, QED 0.83
Compound (SMILES): COC(=O)C1=C(NC(C)=O)CCS1
InChIKey: NRIIDHDSSSISFE-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 201.25, ALogP 0.64, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)C2
InChIKey: XVNZMSGGVNQIBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 1.77, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(C(=O)c2ccccc2)o1
InChIKey: DPWGNVFCOXQPNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): CCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21
InChIKey: MHLWWHUFXNFRFR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 354.2, ALogP 3.06, HBA 5, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: KSTKOKZUPNITEY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.52, ALogP 1.93, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): COc1cccc(C(=O)c2cn(CC(=O)NCc3ccccc3)c3nc(C)ccc3c2=O)c1
InChIKey: WSUKQJFXUJPDJU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 3.26, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1OC
InChIKey: MCBBENMXDAEFSW-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 370.47, ALogP 1.73, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VDMAVTYNBZMUHJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.43, ALogP 2.81, HBA 4, HBD 1, PSA 92.55, QED 0.62
Compound (SMILES): CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21
InChIKey: HBHJIIBJGNCVLM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 410.5, ALogP 4.2, HBA 8, HBD 1, PSA 98.73, QED 0.46
Compound (SMILES): CC(=O)c1cc(C)ccc1OC(=O)c1ccncc1
InChIKey: JTEYBJIWRCJYAA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 2.81, HBA 4, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: ISTYCRNVMYLXDK-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 434.22, ALogP 2.07, HBA 6, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: NDQSNPBQXRUCFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1
InChIKey: RXDWTDRPUXJDPY-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.9, ALogP 4.19, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Cn1ncc(Br)c(Br)c1=O
InChIKey: DMLROGGDQNEWBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.03, ALogP 2.38, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)o1
InChIKey: HHRCDLOQSJBZDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.42, ALogP 4.98, HBA 5, HBD 0, PSA 51.81, QED 0.49
Compound (SMILES): COc1cccc(CN(C)Cc2c(O)ccc3ccccc23)c1
InChIKey: RSHAOMLRIJFHIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.39, ALogP 4.19, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): COc1ccc(CNCCNC(=O)c2cccs2)c(OC)c1OC
InChIKey: RVLUDERAUNEUFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.44, ALogP 2.29, HBA 6, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): COc1ccc(OCC2CN3C(CCC(C)C3c3ccc(Br)cc3)C(=O)O2)cc1
InChIKey: CAOJJKCAKMDGBQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.37, ALogP 4.6, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1
InChIKey: SHQJQVAZYCIALI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.45, ALogP 2.59, HBA 7, HBD 1, PSA 91.56, QED 0.84
Compound (SMILES): Sc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: FIPCICHNOBBVMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.48, ALogP 5.07, HBA 5, HBD 1, PSA 38.67, QED 0.38
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)C1
InChIKey: OJSGOGOCZANIGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.56, ALogP 4.64, HBA 7, HBD 0, PSA 73.14, QED 0.4
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1.[Cl-]
InChIKey: PUKKJSHBOBEXBJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.33, ALogP 6.39, HBA 3, HBD 1, PSA 29.05, QED 0.39
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1
InChIKey: NQWXIPDTMVNCLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.57, ALogP 2.57, HBA 8, HBD 2, PSA 106.09, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(C(F)(F)F)cc1
InChIKey: KHXKGSZCUMQYDV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 48058 nM (pChEMBL 4.320000171661377)
Descriptors: MW 359.31, ALogP 4.54, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(CNCCCSc2nnnn2C)cc1
InChIKey: LSBGIAJFOJBFCU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 334.49, ALogP 2.33, HBA 7, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIKey: BYEKMFWEWUSPOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.56, ALogP 4.49, HBA 6, HBD 2, PSA 109.18, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1
InChIKey: HZBDAVMNPPHHJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.33, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1ccc(Br)c(C(=O)NCCC(C)C)c1
InChIKey: KXUUMDSMNSDKSF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.2, ALogP 3.23, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1OC
InChIKey: ZBMRJALIRCKUGH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 4.34, HBA 5, HBD 0, PSA 51.24, QED 0.54
Compound (SMILES): COc1cc(-c2noc(C)c2C#Cc2ccccn2)cc(OC)c1OC
InChIKey: NWDOJCDSZHOIRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.37, ALogP 3.47, HBA 6, HBD 0, PSA 66.61, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIKey: IDARNSYMSMAPFI-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 364.49, ALogP 2.51, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)cnn1-c1ccccc1
InChIKey: DFLGYGFUYUUSTH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.35, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: KZKQNWDNCWRVDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.23, ALogP 3.81, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)o1
InChIKey: FGZNHNKAKGAAHO-PQMHYQBVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.36, ALogP 3.01, HBA 4, HBD 2, PSA 71.7, QED 0.79
Compound (SMILES): O=Nc1c2ccc[nH]c-2c2ccc([N+](=O)[O-])cc12
InChIKey: NCJBDNGDWUQVIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.21, ALogP 3.58, HBA 4, HBD 1, PSA 88.36, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(Cl)c1
InChIKey: PWNATMAUVOHISP-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 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: IUNCRGIFBDARER-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.47, ALogP 3.35, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2
InChIKey: FWHRFSMTPWUOJR-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 295.34, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1
InChIKey: BDFMPKGLYUPDJC-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 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): Fc1ccccc1CSc1ccc(-c2ccco2)nn1
InChIKey: VWBRRCFASBDTMG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(C(=O)O)cc1OC
InChIKey: KZLNQJXZHDOUIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.26, ALogP 2.25, HBA 5, HBD 2, PSA 98, QED 0.88
Compound (SMILES): CCC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12
InChIKey: UAUWXBJSLWAANL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.38, ALogP 2.95, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: ILSSADQSBXYQOB-UKTHLTGXSA-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 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.35, ALogP 3.63, HBA 5, HBD 1, PSA 100.96, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1
InChIKey: QFBJINKDUNYXER-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.33, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ZAEASYBVEHWQDQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.6, ALogP 4.2, HBA 6, HBD 0, PSA 92.95, QED 0.47
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIKey: UOHADROJPQHYDY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.03, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1
InChIKey: FSTLRVANTTWOJW-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 472.55, ALogP 3.9, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: PPFLBNJHUWBBMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.48, ALogP 2.94, HBA 6, HBD 2, PSA 106.23, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC
InChIKey: ACHKTXISANCDGT-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 491.65, ALogP 3.4, HBA 7, HBD 1, PSA 99.89, QED 0.38
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: DTRZCFJDNFLCOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.85, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: UZQLIVAOVBWVQN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.44, ALogP 6.33, HBA 4, HBD 1, PSA 59.29, QED 0.34
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc3ccccc3cc2O)N2CCOCC2)cc1
InChIKey: DZEAUOTWXHXSKD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77030 nM (pChEMBL 4.11299991607666)
Descriptors: MW 406.48, ALogP 3.36, HBA 5, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccnc2)ncn1
InChIKey: CEWXMNVWHQVUKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cc1csc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1
InChIKey: KPYJUZGASBQBNI-OAIGWWADSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.43, ALogP 0.4, HBA 10, HBD 4, PSA 142.48, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: CQINZRYPPQINEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.57, ALogP 2.55, HBA 8, HBD 0, PSA 82.13, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIKey: PEZQFXABSBVVKV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.47, ALogP 3.07, HBA 4, HBD 1, PSA 66.57, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnc2ccccn12
InChIKey: WUIAWNYFESJXAN-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 352.42, ALogP 2.9, HBA 6, HBD 0, PSA 67.57, QED 0.39
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1
InChIKey: FWIYNXGMTSTQBJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1
InChIKey: QXLKMEHSGVPUKY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.32, ALogP 0.98, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1
InChIKey: JEFRWEYPCWLSON-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.65, ALogP 4.36, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2nc(C)c(CC=C(Cl)Cl)c(O)c2c1
InChIKey: WZHZDGYHPYPHIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.2, ALogP 4.07, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): COc1ccc(C[S+]([O-])/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: SFXGKNBNDTZBEW-FOCLMDBBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 415.3, ALogP 3.63, HBA 5, HBD 1, PSA 83.51, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3ccc(C)nc32)c1
InChIKey: XTDJTAHPQNXFDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.49, ALogP 4.19, HBA 5, HBD 1, PSA 81.06, QED 0.49
Compound (SMILES): ClC1(Cl)CC1Cn1cnc2ccccc21
InChIKey: FBNDWKBWMYAYLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.12, ALogP 3.23, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1
InChIKey: PNNGONYDLJJCBL-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 405.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): O=C1CSC(Nc2cccc(Cl)c2Cl)=N1
InChIKey: RNXTXQXYFLQLHX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.13, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Clc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: MXMUCBOWNHPSIX-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 338.86, ALogP 4, HBA 6, HBD 0, PSA 52.83, QED 0.59
Compound (SMILES): O=Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: NYEOOFCETKEGDM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.12, ALogP 4.03, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)c(C2CCCCC2)c(O)n1)NCC1CCCO1
InChIKey: NXYVERNTXFUFPP-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 367.47, ALogP 2.32, HBA 7, HBD 3, PSA 104.57, QED 0.52
Compound (SMILES): NC(=O)Cc1ccc(C(=O)c2ccccc2F)s1
InChIKey: ZURDCXIHCGLSFE-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 633.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.29, ALogP 2.15, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): COC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIKey: CGPCAMDCYWCCBI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.4, ALogP 2.82, HBA 7, HBD 1, PSA 83.03, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccco4)c12)OC(C)(C)CC3
InChIKey: MLHUAGQEFJUVAY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.43, ALogP 3.49, HBA 6, HBD 1, PSA 90.91, QED 0.66
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: CZUVNIFKZPKCFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.49, ALogP 4.27, HBA 8, HBD 1, PSA 120.02, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OCC(O)CNC(C)(C)C)c(Br)ccc12
InChIKey: YXEMGJLWVXKTDH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 487.42, ALogP 3.93, HBA 7, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: TWQMJLFAKLUGBO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.04, ALogP 2.33, HBA 6, HBD 1, PSA 105.25, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C
InChIKey: WOHFPYQPLYBUJX-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 332.38, ALogP 2.55, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): Cl.Clc1ccc2sc(C3CCNCC3)nc2c1
InChIKey: ZJBCZRJPBQVGRL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.77, ALogP 3.42, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c2c1CCCC2
InChIKey: JSHSDIIWNXVPMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.35, ALogP 2.16, HBA 4, HBD 2, PSA 82, QED 0.82