lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: AJAYMEAWIMWBDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.62, ALogP 4.24, HBA 9, HBD 2, PSA 136.85, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CO)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YAMUKCURZRBVDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.62, ALogP 3.21, HBA 10, HBD 3, PSA 157.08, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: NFNSNATUTNQYFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant autophosphorylation in human NCI-H1975 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.69, ALogP 3.78, HBA 10, HBD 2, PSA 140.09, QED 0.26
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-SSDOTTSWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): C[C@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-ZETCQYMHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): O=C1CCNc2ccccc2N1
InChIKey: XTDMZEZDXXJVMK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 162.19, ALogP 1.44, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CC1CNc2ccccc2NC1=O
InChIKey: NSAVOLZYPAFSLW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 176.22, ALogP 1.69, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC1(C)CC(=O)Nc2ccccc2N1
InChIKey: LHMWSVAJMJMOSV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 190.25, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: PMXHHDKSKLFUNV-MRVPVSSYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 190.25, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): O=C1C[C@@H](CO)Nc2ccccc2N1
InChIKey: BRBSGBPCWSLMGF-ZETCQYMHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 192.22, ALogP 0.8, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CC1CC(=O)Nc2ccccc2S1
InChIKey: CXASIAXPOQHFJJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 193.27, ALogP 2.51, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CC1CC(=O)Nc2ccccc2C1
InChIKey: MLMKBCOBWTZPEK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 175.23, ALogP 2.21, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
InChIKey: ORPRVEZBBPKRRY-CHWSQXEVSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 296.37, ALogP 3.97, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccc(OCc3cccnc3)cc2O1
InChIKey: IMCUPUODKVOAGV-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.31, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
InChIKey: NUBAPEXWNUTLEU-GFCCVEGCSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 309.37, ALogP 2.76, HBA 3, HBD 3, PSA 70.23, QED 0.82
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@H](C)c3ccccc3)c2N1
InChIKey: GHJLEIJLRPAVKG-CHWSQXEVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.4, ALogP 3.32, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2N1
InChIKey: GHJLEIJLRPAVKG-OLZOCXBDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.4, ALogP 3.32, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1
InChIKey: JEBBTERGOBWNKM-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.32, ALogP 1.75, HBA 5, HBD 3, PSA 96.26, QED 0.8
Compound (SMILES): CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1
InChIKey: ALHJMMFOEMZRDZ-ZYHUDNBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.37, ALogP 2.7, HBA 5, HBD 3, PSA 96.26, QED 0.8
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)NC3CCOc4ccccc43)c2N1
InChIKey: ORMYMARBHUUXAQ-KEKZHRQWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 3.08, HBA 4, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4cnco4)c3)c2N1
InChIKey: PCFCRYVUCIKPFE-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 3, PSA 96.26, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1OC
InChIKey: TUDUFFGDXQMAHC-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.37, ALogP 3.51, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIKey: BOYFTCVHQXVDDZ-GICMACPYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 4.3, HBA 4, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
InChIKey: XKIQUMIGIBMUJB-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.44, ALogP 5.08, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2N1
InChIKey: ZRMBMFKNJXZVOF-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.37, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C(N)=O)nn4C)c2N1
InChIKey: SYEXTYCMJGDJHE-SNVBAGLBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.39, ALogP 2.48, HBA 5, HBD 3, PSA 102.04, QED 0.66
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1
InChIKey: BVGBDKUISALXAL-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.38, ALogP 3.25, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIKey: RUOHSEWJRWMCPQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.43, ALogP 4.26, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
InChIKey: BFTKDWYIRJGJCA-CYBMUJFWSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of biotinylated ligand from recombinant His-tagged CECR2 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): C[C@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
InChIKey: BFTKDWYIRJGJCA-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD4 bromodomain-1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1
InChIKey: LXYWKCMDZVEECE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: High Throughput Screening (HTS) Assa: A high throughput screening (HTS) assay and together with NCATS screened over 350,000 compounds in attempt to identify novel GLS inhibitor structures.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.63, ALogP 4.02, HBA 9, HBD 3, PSA 129.99, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CJLWKFUIIJXJBZ-PMQPHXACSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: JPZHGBZYRNZXPJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.34, ALogP 2.94, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): CCc1cc(-c2c[nH]c3ncccc23)ncn1
InChIKey: XCHQDJAALISOEY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.27, ALogP 2.58, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: UVEAOKWJPIHOQT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.28, ALogP 2.16, HBA 4, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): CCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: LZXOEEWQLBVYGX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.31, ALogP 2.55, HBA 4, HBD 2, PSA 80.48, QED 0.75
Compound (SMILES): CCCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: YFEPOPGVIXMOQY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.36, ALogP 3.33, HBA 4, HBD 2, PSA 80.48, QED 0.7
Compound (SMILES): NCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: IJNFIPXBSIWMSM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.32, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): NCCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: YLQCPFMGXNGNQR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.35, ALogP 1.88, HBA 5, HBD 3, PSA 106.5, QED 0.62
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIKey: APHLCEJVKPFNDR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.18, ALogP 2.93, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)nc(N)n1
InChIKey: FBDUTCALCWFWBD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.38, ALogP 3.83, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cccnc4)cc23)nc(N)n1
InChIKey: QDMKNNFWIFASRH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.37, ALogP 3.23, HBA 5, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccncc4)cc23)nc(N)n1
InChIKey: XXEDJRFAGXDPJH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.37, ALogP 3.23, HBA 5, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccc(N)nc4)cc23)nc(N)n1
InChIKey: OAHPBQMQMWLROW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.38, ALogP 2.81, HBA 6, HBD 3, PSA 119.39, QED 0.53
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccco4)cc23)nc(N)n1
InChIKey: FUJVXFVFHBMKTN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.34, ALogP 3.42, HBA 5, HBD 2, PSA 93.62, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)nc(N)n1
InChIKey: IVPOFDCEHKLJIL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.35, ALogP 2.55, HBA 5, HBD 3, PSA 109.16, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)nc(N)n1
InChIKey: ALKWULYFERWLTF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 305.35, ALogP 2.55, HBA 5, HBD 3, PSA 109.16, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: HNXOSEYAHXEERE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.37, ALogP 2.57, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccnn4C)cc23)nc(N)n1
InChIKey: OYAKINHWKRQOQE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.37, ALogP 2.57, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4c(C)nn(C)c4C)cc23)nc(N)n1
InChIKey: YYBPZWIFCIMNCY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.43, ALogP 3.18, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(N)n1
InChIKey: SXIKIZKLTINDTH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.47, ALogP 2.59, HBA 7, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIKey: USULOOHPZFLJHY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.48, ALogP 2.95, HBA 7, HBD 3, PSA 110.33, QED 0.5
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(C)C)c4)cc23)nc(N)n1
InChIKey: UCPCTKLUCPTSCC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.45, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.56
Compound (SMILES): CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIKey: ZIZZRQUDLPLGFQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.53, ALogP 3.73, HBA 7, HBD 3, PSA 110.33, QED 0.44
Compound (SMILES): O=C(O)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
InChIKey: JRHSORWQTHPWJB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.42, ALogP 4.7, HBA 4, HBD 1, PSA 70.75, QED 0.49
Compound (SMILES): CCCN(CCC)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: HUMXOCRYJWDWNY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.33, ALogP 3.12, HBA 4, HBD 1, PSA 70.75, QED 0.83
Compound (SMILES): C=CCN(CC=C)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: CNKJPGDJYDBWCI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.3, ALogP 2.67, HBA 4, HBD 1, PSA 70.75, QED 0.65
Compound (SMILES): C#CCN(CC#C)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: UDBJVBGONKDLFY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.27, ALogP 1.56, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: YUSROMRPOFFTMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.36, HBA 8, HBD 2, PSA 105.68, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1
InChIKey: LINMNMJCBXXKNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.9, ALogP 2.1, HBA 7, HBD 3, PSA 112.24, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccccc23)c1
InChIKey: GXUZZZRWJPJLHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.44, ALogP 2.35, HBA 6, HBD 2, PSA 87.22, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccsc23)c1
InChIKey: WTUQKICTFCBUOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.47, ALogP 2.41, HBA 7, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccn(C)c23)c1
InChIKey: NYCXATWLUSZHMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.44, ALogP 1.69, HBA 7, HBD 2, PSA 92.15, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1
InChIKey: WAOIOMNKIUTNHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.42, ALogP 1.68, HBA 6, HBD 3, PSA 103.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(OC)cc23)c1
InChIKey: FFRWTFPJRTXJRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.47, ALogP 2.36, HBA 7, HBD 2, PSA 96.45, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N)cc23)c1
InChIKey: OQHRVARQAYXXKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.45, ALogP 1.93, HBA 7, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): CNc1ccc2ncnc(Nc3cc(S(=O)(=O)NC)ccc3N(C)C)c2c1
InChIKey: HSXXPAFGNVISQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.39, HBA 7, HBD 3, PSA 99.25, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(N)ccc23)c1
InChIKey: LVRXFIZRHGNOHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 1.93, HBA 7, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): CNc1ccc2c(Nc3cc(S(=O)(=O)NC)ccc3N(C)C)ncnc2c1
InChIKey: GSRJICYGMFRKNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 2.39, HBA 7, HBD 3, PSA 99.25, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: BWIUPWHYSIZHBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.55, ALogP 2.76, HBA 8, HBD 2, PSA 105.68, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: QYAZLRALCQRFSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.63, ALogP 2.45, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: KFBXNJYHMZCVDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.49, ALogP 2.36, HBA 8, HBD 2, PSA 105.68, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: NRHLZORMVVHHTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: CBKNUIDRLNIWKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1
InChIKey: POLFXEZBQNZFED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.47, ALogP 3.25, HBA 9, HBD 2, PSA 120.9, QED 0.45
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(S(=O)(=O)NC)ccc3OCC(F)(F)F)c2cc1OC
InChIKey: FFLPSTMYRDDWDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.47, ALogP 3.63, HBA 8, HBD 2, PSA 111.67, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC(C)C)c(OC)cc23)c1
InChIKey: PNEYRCXCZRJLTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 500.5, ALogP 4.02, HBA 8, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: TUINBAPNAKPWHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.5, ALogP 3.64, HBA 8, HBD 2, PSA 111.67, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: BCPFKHJCHDHGPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in baculovirus system by B-Raf accelerated MEK ATPase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.58, ALogP 3.32, HBA 9, HBD 2, PSA 114.91, QED 0.34
Compound (SMILES): Cc1ccccc1COc1cccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: YKKOKHMKPVINAP-FSJBWODESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 81170 nM (pChEMBL 4.090000152587891)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIKey: OCUNTXXSIMOHMT-FSJBWODESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 78690 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: GOEIDMMZEHOANQ-FSJBWODESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 65380 nM (pChEMBL 4.179999828338623)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1cc(O)c(O)c(O)c1
InChIKey: PUMOQUPGLKIUGL-KBKYJPHKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: SSNCSACDGZVGDV-KBKYJPHKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: RVOJHSVOMLDZSZ-KBKYJPHKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2F)c1)c1cc(O)c(O)c(O)c1
InChIKey: QLWWGGJJIOTRHB-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 98900 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(F)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: XMAZKCYOJLPMPC-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(F)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: OIVXGDPKKKEGBG-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2Cl)c1)c1cc(O)c(O)c(O)c1
InChIKey: DQQGXZSLGMWSAU-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 58790 nM (pChEMBL 4.230000019073486)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(Cl)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: CZIZPWRCTZWVNJ-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 67370 nM (pChEMBL 4.170000076293945)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: PLRYWGDTNMNKQE-FOKLQQMPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28