lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: BRBPPXYXMQXZDA-FCHUYYIVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 550.36, ALogP 4.4, HBA 7, HBD 1, PSA 108, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OC(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: QKWZASKYUXKQSZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.58, ALogP 3.84, HBA 7, HBD 1, PSA 132.68, QED 0.34
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(F)c1
InChIKey: KFZMMWDOIZLYDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 503.55, ALogP 2.02, HBA 6, HBD 1, PSA 113.09, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc21
InChIKey: MEYQDWAOCLDIAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.44, ALogP 3.81, HBA 5, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1
InChIKey: JJLXMIHSIBDIDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.81, ALogP 3.46, HBA 5, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: IEJLCCKVLYGYLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.4, ALogP 1.14, HBA 8, HBD 1, PSA 152.99, QED 0.42
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NS(=O)(=O)c1ccc(C)cc1)C2=O
InChIKey: CIAOORWBXFMYSF-XZOQPEGZSA-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 535.5, ALogP 4.82, HBA 7, HBD 1, PSA 108, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCCC1
InChIKey: RQWYQCNLAJJRFQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 292.36, ALogP 2.12, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C(=O)c3cc(Br)ccc3O[C@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: IWBDEZDTZABXOQ-XZOQPEGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 560.38, ALogP 4.29, HBA 8, HBD 1, PSA 117.23, QED 0.5
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2[nH]c1=O
InChIKey: XZBAWVIBGQUVGL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.53, ALogP -0.32, HBA 8, HBD 2, PSA 158.94, QED 0.45
Compound (SMILES): O=C(O)CCc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIKey: YOOKYEDTXPFLFB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 532.54, ALogP 1.45, HBA 7, HBD 1, PSA 130.52, QED 0.57
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JTBSLKVQKHSMIE-XZOQPEGZSA-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 546.4, ALogP 4.57, HBA 7, HBD 1, PSA 108, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-LFVJCYFKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): O=C1CCCC2=C1C1(CCS(=O)(=O)C1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: WRFAPXCHZDSSEA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 6676.9 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.43, ALogP 1.76, HBA 8, HBD 2, PSA 113.66, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(OC)cc3cccnc23)cc1
InChIKey: LLAGJSXFBPJKGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: RSLLPCOVZXBBOB-YADHBBJMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.38, ALogP 4.76, HBA 6, HBD 1, PSA 90.93, QED 0.51
Compound (SMILES): C=C1CCN(C(CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: LCEZFLVYZRWFJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.61, ALogP 4.26, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: WWOSUMKIIWMTPX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.43, ALogP 3.35, HBA 6, HBD 1, PSA 84.84, QED 0.61
Compound (SMILES): O=S(=O)(NCc1ccccc1F)c1ccc(O)c2ncccc12
InChIKey: UEXKRQOWZPDNLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 332.36, ALogP 2.56, HBA 4, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: FSASAUKVKFZKJM-CQSZACIVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.36, ALogP 1.06, HBA 5, HBD 4, PSA 141, QED 0.57
Compound (SMILES): COCOc1c2c(c(OCOC)c3c(OCOC)cccc13)/C(=N/NS(C)(=O)=O)C1=C2CCCC1
InChIKey: ZGAAGSLKYZTKCF-YYDJUVGSSA-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 506.58, ALogP 3.38, HBA 9, HBD 1, PSA 113.91, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIKey: RREOILZDYFUTRM-CQSZACIVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.36, ALogP 2.38, HBA 4, HBD 3, PSA 120.77, QED 0.64
Compound (SMILES): CS(=O)(=O)/C=C/c1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1
InChIKey: SOCYNVJTARQHFS-NSCUHMNNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.37, ALogP 3.13, HBA 7, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: FVEDETFZSIPJEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NS(=O)(=O)c1ccc(C)cc1)C2=O
InChIKey: IYCASXGXWCONCT-BJKOFHAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 511.51, ALogP 3.53, HBA 9, HBD 1, PSA 126.46, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Br)s1
InChIKey: AXCGZYGVGWLASK-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 385.26, ALogP 3.57, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): C=C1CCN(C(CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21
InChIKey: UOEGPNVJDNLIFW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCC(CNS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: PZGZDNRHQQUFLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.56, ALogP 2.55, HBA 6, HBD 2, PSA 110.8, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2[nH]c1=O
InChIKey: SANZMXJMGGNCNN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.48, ALogP 0.19, HBA 6, HBD 2, PSA 140.48, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: GSBIIFIBXZJTKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.58, ALogP 1.5, HBA 7, HBD 1, PSA 122.32, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIKey: WHAGCJQWGYBKNF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.49, ALogP 2.1, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: XOMADMQQMPSDHH-PKTZIBPZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 532.41, ALogP 4.93, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YSUGMJRQWZNIKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 489.62, ALogP 4.24, HBA 7, HBD 1, PSA 119.27, QED 0.48
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(NC(C)=O)c3)CC2)c(F)c1
InChIKey: DALRXKPDGJTDEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.55, ALogP 2.02, HBA 6, HBD 1, PSA 113.09, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: VCHRZCBBKOOZFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 919.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.55, ALogP 1.11, HBA 7, HBD 1, PSA 122.32, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIKey: PLJHLURSKDGDTH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 462.36, ALogP 2.69, HBA 8, HBD 1, PSA 141.91, QED 0.38
Compound (SMILES): CCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: OKEYLXGAJZVHLC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.54, ALogP 2.87, HBA 7, HBD 1, PSA 132.68, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc(O)c2ncccc12
InChIKey: ZGCDGLHPUDNSIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12893 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](OC(=O)NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: TVUWPLSPRQDURD-PKTZIBPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.38, ALogP 4.41, HBA 8, HBD 1, PSA 117.23, QED 0.46
Compound (SMILES): O=C(O)c1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIKey: YXNDFGWCXDUDBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.49, ALogP 1.13, HBA 7, HBD 1, PSA 130.52, QED 0.64
Compound (SMILES): C=C1CCN(C(CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21
InChIKey: YHKSVSKLVUWFBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.45, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): C=C1CCN(C(Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: ZOHHECRIWFWAMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.57, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2ccccc2c1
InChIKey: MAZMYJGUAOTQGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.4, ALogP 4.19, HBA 3, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): O=S(=O)(Nc1c(Br)cc(Br)c2cccnc12)C1CC1
InChIKey: GUYUSEFWQSDYES-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 406.1, ALogP 3.66, HBA 3, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(NC(C)=O)c3)CC2)c(F)c1
InChIKey: FRRIXQRQADQYPW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1031.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 489.52, ALogP 1.63, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: SWAQWSCZKIGHGZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 480.8, ALogP 3.47, HBA 7, HBD 1, PSA 132.68, QED 0.38
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(Cl)(Cl)C(=O)N3)cc1C
InChIKey: ICWKDRRYYPUARX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 23085.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.27, ALogP 3.69, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIKey: WHRMIACERZRUBG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.38, ALogP 0.45, HBA 8, HBD 1, PSA 141.91, QED 0.4
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NGWLUMJRYXLLMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.51, ALogP 2.48, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
InChIKey: RLZJNPJCERRTFV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): Cc1ccc(CN2C(=O)C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)C/C=C\C2c2ccc(C)cc2)cc1
InChIKey: IAJIALKWPWMZEW-IXJBAWMBSA-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 524.69, ALogP 6.22, HBA 3, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PZVZRDNUKSKILR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 3.98, HBA 7, HBD 1, PSA 119.27, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c(N)c1
InChIKey: VKQOIZUNHIVGHA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 2.63, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)C1CC1
InChIKey: PCEULTSALGQBBL-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.31, ALogP 2.14, HBA 3, HBD 1, PSA 59.06, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: HJBZVUAIPZKDKG-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: OPFFFQUOJSIVMK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
InChIKey: MAVDNGWEBZTACC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAMS and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QZUGMNXETPARLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2 using Di-Ub IQF as substrate incubated for 15 mins by K63-2 assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.55, ALogP 6.19, HBA 5, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIKey: QDCJDYWGYVPBDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (127 to 722 residues) (unknown origin) by microscale thermophoresis analysis
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 471.53, ALogP 5.88, HBA 5, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.52, ALogP 5.52, HBA 4, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]Oxytocin from human OXTR expressed in CHO cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C
InChIKey: JQXXHWHPUNPDRT-JHURUABYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-GKADUICLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): C[C@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-JKJWBTBISA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2[nH]c(=S)sc2c1
InChIKey: XZCFYWWZCCVGFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of multidrug resistant HIV-1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant using fluorogenic peptide substrate incubated for 30 mins prior to substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 357.37, ALogP 3.67, HBA 6, HBD 1, PSA 96.31, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: LWVCBKYWIGBMEF-HCOPGLORSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7KQK5
Assay: Binding affinity to Plasmodium falciparum 3D7 AMA1 (108 to 434) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1511.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OWJJBQYIPYVYTR-NSOBERRGSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7KQK5
Assay: Binding affinity to Plasmodium falciparum 3D7 AMA1 F367W mutant expressed in Escherichia coli BL21(DE3) at 1 and 3 mM by SPR analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2367.9
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FHWSAZXFPUMKFL-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.88, ALogP 6.17, HBA 4, HBD 2, PSA 80.14, QED 0.36
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: GYUXUICMHBXIKL-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.91, ALogP 7.05, HBA 4, HBD 3, PSA 95.44, QED 0.26
Compound (SMILES): Cn1ccc2cc(-c3cc4nc(Oc5cccc(P(=O)(O)O)c5)[nH]c4cc3Cl)ccc21
InChIKey: KAQDDYIHVBIJHT-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.82, ALogP 4.97, HBA 4, HBD 3, PSA 100.37, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)c(P(=O)(O)O)c1
InChIKey: ISCHFIDVRONCRI-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.89, ALogP 4.96, HBA 4, HBD 3, PSA 98.68, QED 0.35
Compound (SMILES): O=C(O)C1CCC(Oc2nc3c(F)c(-c4ccc5c(ccn5C5CC5)c4)c(F)cc3[nH]2)CC1
InChIKey: QTKFKVHMCXACDO-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.47, ALogP 5.82, HBA 4, HBD 2, PSA 80.14, QED 0.4
Compound (SMILES): O=C(O)C1CC1COc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1
InChIKey: XYDQMCFXISPLLU-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.42, ALogP 5.27, HBA 3, HBD 2, PSA 75.21, QED 0.45
Compound (SMILES): O=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4O)cc3)c(Cl)cc2[nH]1
InChIKey: PEBVCCGQJKEUJM-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.88, ALogP 5.43, HBA 4, HBD 3, PSA 86.21, QED 0.38
Compound (SMILES): O=C(O)COc1nc2cc(C#Cc3ccc(CO)cc3)c(Cl)cc2[nH]1
InChIKey: DAZCJLUVDFGNLL-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 356.77, ALogP 2.57, HBA 4, HBD 3, PSA 95.44, QED 0.62
Compound (SMILES): O=P(O)(O)CSc1nc2cc(-c3ccc(-c4ccc(F)cc4F)cc3)c(Cl)cc2[nH]1
InChIKey: XHIDBFBYZWFFKW-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.83, ALogP 6.06, HBA 3, HBD 3, PSA 86.21, QED 0.25
Compound (SMILES): Cn1ccc2cc(-c3cc4nc(SCP(=O)(O)O)[nH]c4cc3Cl)ccc21
InChIKey: XVIUZMCDOOXKNQ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.82, ALogP 4.6, HBA 4, HBD 3, PSA 91.14, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: JKGJLUCJLNJXKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 565.67, ALogP 4.09, HBA 7, HBD 1, PSA 115.63, QED 0.41
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIKey: PRXIFBBKPRUOOH-WCWDXBQESA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 465.47, ALogP 6.52, HBA 2, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3c(F)cccc32)c1
InChIKey: XQVHSZAETILLSS-IMVLJIQESA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.93, ALogP 6.68, HBA 2, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): CN(C)CCC1CCN(C(=O)c2cccc(N3C(=O)C4(CC4c4ccc(Cl)cc4)c4ccccc43)c2)CC1
InChIKey: LHAICUAARRZQFU-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 528.1, ALogP 6.25, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): O=C(O)c1cc(N2CCOC2=O)cc(N2C(=O)C3(CC3c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: UTOKZZMMFILFLW-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 474.9, ALogP 5.1, HBA 4, HBD 1, PSA 87.15, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)C1(CC1)CC(c1cc(Cl)ccc1F)N2
InChIKey: JMGBSTXDZUIRDW-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.77, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CCC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21
InChIKey: UPSNJJJTMDEWKH-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 348.8, ALogP 4.8, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(c1ccc2c(c1)C1(CC1)CC(c1cc(F)ccc1Br)N2)N1CCOCC1
InChIKey: UZUJQTVNMXQZIM-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1 using [gamma-33P]ATP as substrate after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 445.33, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SHHUPGSHGSNPDB-UHFFFAOYSA-N
Target: Adiponectin receptor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96A54
Assay: Binding affinity to AdipoR1 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.53, ALogP 4.08, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): C=CCOC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1
InChIKey: IDIQQPLBINKKEN-UXBLZVDNSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 308.13, ALogP 2.79, HBA 4, HBD 1, PSA 70.32, QED 0.4
Compound (SMILES): C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIKey: PRQMVINTAOQQLP-BJMVGYQFSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 338.16, ALogP 2.8, HBA 5, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)OC(C)C)cc(Br)c1O
InChIKey: PGEHNSOQXOGUJN-ONNFQVAWSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.17, ALogP 3.02, HBA 5, HBD 1, PSA 79.55, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1
InChIKey: BEKZYRMZNTZRDB-FPYGCLRLSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.02, ALogP 3.39, HBA 4, HBD 1, PSA 70.32, QED 0.5
Compound (SMILES): Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
InChIKey: FBVOPOZVLBHOHR-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12
InChIKey: KSWRSYKSTHHXCX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.46, ALogP 3.42, HBA 11, HBD 2, PSA 121.13, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)n2ccnc2n1
InChIKey: HOGIPROMEUJZIJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.46, ALogP 3.42, HBA 11, HBD 2, PSA 121.13, QED 0.39
Compound (SMILES): COC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)nc3nccn23)c1
InChIKey: SRGMHJRGDQMGLC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.46, ALogP 3.42, HBA 11, HBD 2, PSA 121.13, QED 0.39