lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)cc1
InChIKey: QTRBWHSIUVKLOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.64, ALogP 4.38, HBA 9, HBD 2, PSA 119.78, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1
InChIKey: PQXSTBFGBGZRFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccncc32)c1
InChIKey: UKGMIRAOUDJYLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 520.6, ALogP 3.71, HBA 10, HBD 2, PSA 132.67, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C)c4)cnc3N)nc3ccccc32)c1
InChIKey: RXBOMLBFGCXYOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.48, ALogP 3.59, HBA 8, HBD 2, PSA 116.54, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCO)c4)cnc3N)nc3ccccc32)c1
InChIKey: KCMPEKMMIZIXJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.51, ALogP 3.05, HBA 9, HBD 3, PSA 136.77, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCOCC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: AHQYTULCADSYLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.61, ALogP 3.38, HBA 10, HBD 2, PSA 129.01, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: LJPDEFDDANVUMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.66, ALogP 3.3, HBA 10, HBD 2, PSA 123.02, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(CC)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YDTGVPJKAMOGRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.64, ALogP 4.71, HBA 9, HBD 2, PSA 119.78, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: VAQTZTINFQWWJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.67, ALogP 5.1, HBA 9, HBD 2, PSA 119.78, QED 0.27
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 exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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 exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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 exon19 deletion activating mutant autophosphorylation in human PC9 cells incubated for 2 hrs by ELISA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 590.69, ALogP 3.78, HBA 10, HBD 2, PSA 140.09, QED 0.26
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5[nH]4)n3)cn2)CC1
InChIKey: MVRKXURTIJFBPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.45, ALogP 2.73, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): CCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIKey: WVTZAXXUQNHGQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.51, ALogP 3.23, HBA 8, HBD 1, PSA 90.68, QED 0.56
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-SSDOTTSWSA-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 = 260000 nM (pChEMBL 3.5799999237060547)
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: 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 = 3700000 nM (pChEMBL 2.430000066757202)
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: 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 > 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: 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 > 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: 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 > 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: 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 > 200000 nM (pChEMBL 3.6989998817443848)
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: 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 > 200000 nM (pChEMBL 3.6989998817443848)
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: 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 = 43000 nM (pChEMBL 4.369999885559082)
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: 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 = 60000 nM (pChEMBL 4.21999979019165)
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: 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 = 8500 nM (pChEMBL 5.070000171661377)
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: 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 = 3500 nM (pChEMBL 5.460000038146973)
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: 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 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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated ligand from recombinant His-tagged BRD9 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to CBP (unknown origin) expressed in HEK293 cells after overnight incubation by luciferase reporter gene based BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: JZZFWYPANRHLSY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.66, ALogP 4.33, HBA 9, HBD 2, PSA 118.99, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Oc4ccccc4)cc3)s2)s1
InChIKey: BIKGWNBIHNPMLN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 584.73, ALogP 6.11, HBA 9, HBD 2, PSA 118.99, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(OCc4ccccc4)cc3)s2)s1
InChIKey: CUZGNESVGKPLNE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 598.75, ALogP 5.9, HBA 9, HBD 2, PSA 118.99, QED 0.15
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: YTKFBNKIPUGVSJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.7, ALogP 4.38, HBA 9, HBD 2, PSA 113, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(O)c3)s2)s1
InChIKey: NSAAFTDYUOBQOW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.63, ALogP 4.02, HBA 9, HBD 3, PSA 129.99, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Br)cn3)s2)s1
InChIKey: PMBBYEFNHZEDPK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.51, ALogP 4.47, HBA 9, HBD 2, PSA 122.65, QED 0.25
Compound (SMILES): CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: YLQJLZQBUJKZTK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 550.67, ALogP 4.24, HBA 10, HBD 2, PSA 136.06, QED 0.15
Compound (SMILES): COC(=O)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: BYZBHPXVSQRAON-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 550.67, ALogP 4.1, HBA 10, HBD 2, PSA 136.06, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: HYNWCKREKGMWTK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 607.76, ALogP 5.66, HBA 10, HBD 3, PSA 148.09, QED 0.17
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: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.63, ALogP 4.02, HBA 9, HBD 3, PSA 129.99, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(C(=O)O)cc3)s2)s1
InChIKey: UVYBYCOYTXOCRS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.64, ALogP 4.02, HBA 9, HBD 3, PSA 147.06, QED 0.23
Compound (SMILES): Nc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: PYCLRWJQTHNRKR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 507.65, ALogP 3.9, HBA 9, HBD 3, PSA 135.78, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(OC(C)=O)cc4)s3)s2)cc1
InChIKey: DWLLISZMGXJMAS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 608.7, ALogP 4.17, HBA 12, HBD 2, PSA 162.36, QED 0.13
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(O)cc3)s2)s1
InChIKey: JOLPBFJWUBRJFY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.63, ALogP 3.73, HBA 10, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)s2)cc1
InChIKey: ZSFDRIQYPHIISA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.66, ALogP 5.14, HBA 11, HBD 2, PSA 145.29, QED 0.12
Compound (SMILES): CC(=O)Oc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccnc4)s3)s2)cc1
InChIKey: JUKPXKHHNLLEIZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.65, ALogP 3.64, HBA 11, HBD 2, PSA 148.95, QED 0.15
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)s1
InChIKey: TYRFJFYJOSBEQX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.63, ALogP 4.92, HBA 10, HBD 3, PSA 139.22, QED 0.2
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIKey: IVUCHYHVNHPOJJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-glutamine as substrate after 45 mins by topcount method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.62, ALogP 3.42, HBA 10, HBD 3, PSA 142.88, 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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CSc1nn(C(N)=O)c(N)c1C(N)=O
InChIKey: TUVCBRIDRHWVLF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 215.24, ALogP -0.79, HBA 6, HBD 3, PSA 130.02, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(-c3cc[nH]n3)nc2c1
InChIKey: KSQSJEOPBMYGOB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 214.23, ALogP 1.96, HBA 3, HBD 2, PSA 66.59, QED 0.68
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.34, ALogP 2.94, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): CNc1nccc(-c2cn(CCOC)c3ncccc23)n1
InChIKey: FMZBDUOOIQDRJH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.34, ALogP 2.18, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCc1cc(-c2c(C)[nH]c3ncccc23)nc(N)n1
InChIKey: XNLWNRNZJJUBAO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.31, ALogP 2.47, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CCc1cc(-c2c[nH]c3nccc(Cl)c23)nc(N)n1
InChIKey: SFPRWTKWKSLGHV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.73, ALogP 2.82, HBA 4, HBD 2, PSA 80.48, QED 0.75
Compound (SMILES): Nc1ncc(Br)c(-c2c[nH]c3ncccc23)n1
InChIKey: VYAXOCBQWSGEIQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.12, ALogP 2.36, HBA 4, HBD 2, PSA 80.48, QED 0.72
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.27, ALogP 2.58, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: JHPFTFKFJGJVJC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 of MCT1 in rat brain endothelial 4 cells assessed as L-[14C]-Lactate Uptake after 15 mins by scintillation spectrometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 of MCT1 in rat brain endothelial 4 cells assessed as L-[14C]-Lactate Uptake after 15 mins by scintillation spectrometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 of MCT1 in rat brain endothelial 4 cells assessed as L-[14C]-Lactate Uptake after 15 mins by scintillation spectrometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 of MCT1 in rat brain endothelial 4 cells assessed as L-[14C]-Lactate Uptake after 15 mins by scintillation spectrometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.48, ALogP 2.39, HBA 7, HBD 3, PSA 99.25, QED 0.6