lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: PPOYYUORQZWNBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.39, ALogP 4.14, HBA 7, HBD 3, PSA 122.08, QED 0.44
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cnccn1
InChIKey: WSDQJVLGTDEVGC-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 329.36, ALogP 2.39, HBA 7, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): CCOc1ccccc1N(C(=O)Cn1nnnc1-c1ccc(C)o1)C(CC)C(=O)NC(C)(C)C
InChIKey: NQYKBRGSYYWLQH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.56, ALogP 3.37, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
InChIKey: UNZNDVIRAKSGIF-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 430.89, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccccc1
InChIKey: WKPVVVYQFBIDKY-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.88, ALogP 5.29, HBA 4, HBD 0, PSA 64.35, QED 0.42
Compound (SMILES): NC(=O)c1cc(N)ccc1N1CCCC1
InChIKey: ZGAKJYKEQQWIJS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 205.26, ALogP 0.97, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: NDQRNFJSTCMOIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.37, ALogP 1.82, HBA 4, HBD 0, PSA 62.99, QED 0.86
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCCN1CCOCC1
InChIKey: BKXFXPOHYZOWEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.83, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QNJHPTGOXVWWLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.64, ALogP 3.61, HBA 8, HBD 2, PSA 119.97, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1
InChIKey: DXKAYSICARRIKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: MFVSGCDPMIOOIT-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 337.38, ALogP 3.2, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C
InChIKey: XTNUXPUBXPXXCR-DHDCSXOGSA-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 309.37, ALogP 2.89, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIKey: MILYTCZUDNKLJM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.59, ALogP 4.15, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: IPRFSMUAITXYOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 3.33, HBA 7, HBD 3, PSA 121.28, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O
InChIKey: KMRHLJDGJBQBDP-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 289.33, ALogP 2.19, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: NVJOEHKXUWSFDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.45, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DNBGXCVAILAKLK-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 6.51, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc(OC)c2)no1
InChIKey: VZFAJIKCBHJIEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.41, ALogP 4.72, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): COc1ccc(CN(CCN(C)C)Cc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: KJQXUPBGDUFOMF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.46, ALogP 3.27, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: FTXKZUYFSRVCTB-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 486.38, ALogP 2.71, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CCn1c(CCc2ccccc2)nc2ccccc21.Cl
InChIKey: YIKUSGPHQKXKLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.34, ALogP 3.84, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C1
InChIKey: GVBNHLBBHAIKPM-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 354.43, ALogP 3.24, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: QITJKRBWEICOCO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.47, ALogP 3.47, HBA 4, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)O)c(C(N)=O)c1-c1ccccc1
InChIKey: BJVOSOVZVGSMPK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.41, ALogP 3.02, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): CC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: RABHVEZSKMLFLP-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.4, ALogP 3.26, HBA 4, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2ccc(O)cc2O)c1
InChIKey: JCXIMXAVQHEUIN-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 345.38, ALogP 2.65, HBA 8, HBD 3, PSA 89.63, QED 0.63
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: ZYKVVQSFNRWTTL-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 286.72, ALogP 4.45, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCc2ccccc2C1
InChIKey: BBWBVFUAZMADON-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.38, ALogP 3.43, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
InChIKey: CKVUEBWMWPNVGO-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 6.14, HBA 2, HBD 0, PSA 21.17, QED 0.26
Compound (SMILES): COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1OC
InChIKey: FJLJPDSIZUQWKY-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 413.43, ALogP 3.17, HBA 7, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(S)=NCC1CCCO1
InChIKey: VYKPQMDLIBVXSJ-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 373.27, ALogP 4.73, HBA 4, HBD 3, PSA 82.33, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccccn2)c1
InChIKey: JNESNCKCAXKENC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 461.63, ALogP 5.53, HBA 4, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1
InChIKey: ZMIPEDAZLLCDPW-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 401.49, ALogP 1.96, HBA 5, HBD 3, PSA 88.69, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(F)cc1Sc1ccc(Cl)cc1Cl.Cl
InChIKey: QVSIFDUGQNWBTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.26, ALogP 5.35, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCN1CCN(C(=O)CCc2nnc(CCC3CCCCC3)o2)CC1
InChIKey: DLSUJDPNWGUEGS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 362.52, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccsc1
InChIKey: LJYZJHGTUXHVOU-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 363.44, ALogP 2.44, HBA 7, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): O=C(c1ccccc1Cl)N1CCc2ccccc2C1
InChIKey: KOMIWKBMNBXJQN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.75, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
InChIKey: KVFWYSGPOFMEIA-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 282.3, ALogP 4.2, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: YYZQBYADSVSAPW-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 284.29, ALogP 3.63, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1
InChIKey: QWXRQLNPRSEXKX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.36, ALogP 2.89, HBA 5, HBD 1, PSA 79.98, QED 0.62
Compound (SMILES): Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1
InChIKey: WEUJGAHGBPEZIT-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.55, ALogP 6.74, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): O=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: JNITURYINBGBRJ-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 341.31, ALogP 3.77, HBA 4, HBD 1, PSA 67.26, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: MWJNYBASFRRFBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 563.66, ALogP 4.15, HBA 8, HBD 2, PSA 134.49, QED 0.29
Compound (SMILES): CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIKey: PVRDHKBVCDWVPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.33, ALogP 0.76, HBA 7, HBD 1, PSA 106.94, QED 0.56
Compound (SMILES): COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(C)c4C)N2CCC[C@@H]32)sc(C)c1C
InChIKey: KEXIBPOVFPQKCC-VDDIBKCXSA-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 493.59, ALogP 3.2, HBA 7, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): CCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1
InChIKey: URGRPYJQVDKWGA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.45, ALogP 3.7, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QOQYLKZXLDBQEL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1
InChIKey: BAVRQZBLWZPSRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.6, ALogP 5.54, HBA 5, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): COc1ncccc1-c1nnn(-c2ccc(C)cc2)n1
InChIKey: LNURRQUNLFCRHG-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 267.29, ALogP 2.04, HBA 6, HBD 0, PSA 65.72, QED 0.73
Compound (SMILES): CCc1ccc(C(C)NC(=O)/C(C#N)=C\c2c[nH]nc2-c2ccccc2)cc1
InChIKey: ANKYINLYUDLBKT-MOSHPQCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.46, ALogP 4.42, HBA 3, HBD 2, PSA 81.57, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1
InChIKey: AKRNQWJWQFZKEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.44, ALogP 4.01, HBA 6, HBD 0, PSA 65.1, QED 0.29
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1
InChIKey: IXDHBHJDOBHBIN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COc1cc(NC(=O)C2CC(c3cccc(OC)c3OC)=NO2)cc(OC)c1OC
InChIKey: YGWFWAPUTWVGDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.43, ALogP 2.86, HBA 8, HBD 1, PSA 96.84, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: YBTRRBWMZQSUPI-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 407.86, ALogP 5.34, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LYIXDMRSDTZYCF-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN=C(S)N=CNOCc1ccc(Cl)cc1Cl
InChIKey: QSIWCXBQJSETIC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  5027 nM (pChEMBL 5.298999786376953)
Descriptors: MW 292.19, ALogP 2.96, HBA 2, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC
InChIKey: ULLXPBFGTJZUJY-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9470 nM (pChEMBL 5.02400016784668)
Descriptors: MW 474.97, ALogP 5.06, HBA 8, HBD 2, PSA 106.35, QED 0.29
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UPIVRRBTJDKTRX-JXMROGBWSA-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 258.34, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1
InChIKey: JXBDJGJMCLMCIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 2.38, HBA 9, HBD 1, PSA 116.59, QED 0.15
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CMJMBPUZPUWRII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.43, ALogP 4.83, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): Fc1ccc(NC(S)=NN2CCOCC2)cc1Cl
InChIKey: XPANSXISNMGDFG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.76, ALogP 2.42, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): Cc1sc2c(c1C)CN(C1CC(C)(C)NC(C)(C)C1)CN2C(=O)c1ccco1
InChIKey: SSBBPQLERABJBC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.58, ALogP 4.69, HBA 5, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1Br
InChIKey: KDUPAMNCHUBDBL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.23, ALogP 3.55, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1OCC
InChIKey: VMDKKADDZOUZHM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.61, ALogP 3.7, HBA 8, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2.O=C(O)C(=O)O
InChIKey: GGDCINMYBXBJSB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.37, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
InChIKey: ODGXFNPPUQUINE-WEVVVXLNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.47, ALogP 3.29, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: FUGRTDPXDNQTHQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.88, ALogP 2.7, HBA 6, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1
InChIKey: XKLKHTJAYJUSPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 4.66, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1
InChIKey: AUDXJVLXAGZCNX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.34, ALogP 3.44, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ocnc2C)cc1
InChIKey: OPKDBBBAWWIICB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.33, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): CC(Nc1[nH]cnc2ncnc1-2)c1ccccc1
InChIKey: OPBOKLRORBKBAN-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 239.28, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1OC
InChIKey: MOAYBUZKDWDQOI-HECSZSAYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 537.62, ALogP 4.92, HBA 8, HBD 0, PSA 89.79, QED 0.43
Compound (SMILES): Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: UQCBKKNIWGAYKL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.4, ALogP 0.41, HBA 9, HBD 1, PSA 105.55, QED 0.62
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccccc2o1
InChIKey: KHXYMKAYAUKIKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.25, ALogP 2.96, HBA 3, HBD 1, PSA 55.38, QED 0.77
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1C
InChIKey: VSCQQXWNOGFHHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 1.72, HBA 4, HBD 1, PSA 76.51, QED 0.44
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1
InChIKey: NNPNJLVTDNFTKX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.47, ALogP 4.63, HBA 6, HBD 3, PSA 78.6, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: VFZYLYJWCROVLO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1
InChIKey: CJIQMYCWBPJXKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.32, ALogP 0.86, HBA 9, HBD 1, PSA 125.07, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1
InChIKey: OVIUNZDOOXRHTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.53, ALogP 3.56, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccccn3)nn2)n1
InChIKey: YSEXDYGEUAAJFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.44, ALogP 3.03, HBA 7, HBD 1, PSA 80.66, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)s1
InChIKey: PQYPZQYEEDHYKI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.52, ALogP 3.82, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccco1
InChIKey: CTXAAJZBIPYIHG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.82, ALogP 3.94, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CCCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIKey: VRAKONDMEMVGDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.27, ALogP 2.64, HBA 3, HBD 0, PSA 50.82, QED 0.67
Compound (SMILES): COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O
InChIKey: LOHKRWUVLASKSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 1.06, HBA 6, HBD 0, PSA 66.12, QED 0.65
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: KPJWVIVLVNTNFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.33, ALogP 2.43, HBA 6, HBD 1, PSA 84.24, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
InChIKey: IXPWQMXVCBNFBA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.64, ALogP 4.2, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIKey: AKKBBBALMHJWAE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.37, ALogP 4.56, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): COc1cccc(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)c1
InChIKey: VDJIYPICCGBJHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.51, ALogP 5.55, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): COc1ccc2c(c1)N=C(c1ccc(Cl)cc1)N=C(c1cccs1)N2
InChIKey: NQQLSSTZXHXRDB-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 367.86, ALogP 5.36, HBA 5, HBD 1, PSA 45.98, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F
InChIKey: QNYMIRAKEOPQPG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.52, ALogP 3.21, HBA 6, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3C)n2)cc1
InChIKey: CFFWQIPPPKPUSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.57, ALogP 3.6, HBA 8, HBD 2, PSA 89.19, QED 0.73