lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)C)cc3)nn3cccc23)n[nH]1
InChIKey: GFWYLCYLWSMJSC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.52, ALogP 3.16, HBA 8, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: HOCURELMRBRHRJ-KRWDZBQOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 478.58, ALogP 3.05, HBA 9, HBD 4, PSA 123.47, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: NRQSCGVAXSQZCR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 376.42, ALogP 4.17, HBA 7, HBD 1, PSA 69.91, QED 0.54
Compound (SMILES): c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIKey: LUGGNKDLZYNKFK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 371.44, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2)CC1
InChIKey: DYLDSHGJNKWVDU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.49, ALogP 3.89, HBA 6, HBD 1, PSA 48.7, QED 0.58
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2CC1
InChIKey: LUZLOIYOYLEIRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.53, ALogP 4.19, HBA 6, HBD 1, PSA 54.69, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(N)=O)n4n3)cc2)CC1
InChIKey: AEDAFPKEIJOTMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.51, ALogP 2.99, HBA 7, HBD 2, PSA 91.79, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XJZVMOPZMCVBIZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1
InChIKey: JUNCBMUICVPMDN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.59, ALogP 3.26, HBA 8, HBD 2, PSA 94.87, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XFXOOLLVYYZWQL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: OUCKZVRLUAQTBL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 1, PSA 67.16, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-LJQANCHMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZCIQMENOTTVELZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.62, ALogP 3.53, HBA 10, HBD 1, PSA 79.63, QED 0.4
Compound (SMILES): COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: DCQGBFHFVFACQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 528.66, ALogP 3.44, HBA 10, HBD 1, PSA 73.64, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HZUPDOJVKYRRMY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.65, ALogP 3.3, HBA 9, HBD 1, PSA 95.31, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-HXUWFJFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HCQWDCIGBDDWLZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.74, ALogP 3.85, HBA 10, HBD 1, PSA 104.54, QED 0.33
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(-c3cccc(F)c3)c21
InChIKey: LLMHECOJDHLDSN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.39, ALogP 3.21, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2cccc(-c3ccc(F)cc3)c21
InChIKey: LMSKTRXVOCZRNM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.39, ALogP 3.21, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: CUCADQBJZCXDHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.29, ALogP 2.31, HBA 5, HBD 3, PSA 100.02, QED 0.71
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21
InChIKey: GOXMFJFPIIIWRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.96, ALogP 2.85, HBA 5, HBD 3, PSA 102.9, QED 0.53
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: WOSYHFSNHZBPRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.2, ALogP 2.19, HBA 5, HBD 2, PSA 89.02, QED 0.77
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2ccccc21
InChIKey: DHDORXGSSWQVMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.31, ALogP 1.43, HBA 5, HBD 2, PSA 89.02, QED 0.84
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/NC(=O)Cc2ccc(O)cc2)C(=O)N3)CC1
InChIKey: BWTSQYUTTDYRKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.51, ALogP 0.34, HBA 7, HBD 3, PSA 131.41, QED 0.56
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21
InChIKey: MIHQCYIKBBWUGJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.54, ALogP 0.02, HBA 8, HBD 4, PSA 149.43, QED 0.38
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21)c1ccc(O)cc1
InChIKey: JAYMTBRYOZZLGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.57, ALogP 0.58, HBA 8, HBD 4, PSA 149.43, QED 0.39
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21
InChIKey: VKPHUYZRVSUXQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.97, ALogP 2.42, HBA 6, HBD 4, PSA 123.13, QED 0.46
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(F)cc1
InChIKey: ADUTWZXKWTUPPB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.99, ALogP 3.41, HBA 5, HBD 3, PSA 102.9, QED 0.52
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21
InChIKey: JPXFXECKAHDYDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 515.55, ALogP 0.04, HBA 9, HBD 3, PSA 147.66, QED 0.42
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(O)cc1
InChIKey: HXYDBIVOWGPFAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.99, ALogP 2.98, HBA 6, HBD 4, PSA 123.13, QED 0.45
Compound (SMILES): Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)O)c(Cl)c32)ccc1=O
InChIKey: OKVRZSXDJVMBAT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.77, ALogP 0.75, HBA 6, HBD 3, PSA 129.86, QED 0.67
Compound (SMILES): Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)N4CCCC4CN4CCCC4)c(Cl)c32)ccc1=O
InChIKey: QQQUEUFUSIZPES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 525.01, ALogP 1.75, HBA 7, HBD 2, PSA 116.11, QED 0.56
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)N/N=C1\C(=O)Nc2ccc(C(=O)O)c(Cl)c21
InChIKey: RVPGDCDIGLRPCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.2, ALogP 2.41, HBA 5, HBD 4, PSA 128.09, QED 0.58
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)NCCN3CCOCC3)c(Cl)c21)c1ccc(F)cc1
InChIKey: VBKBQLIKWMEXSL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.95, ALogP 2.12, HBA 6, HBD 3, PSA 112.13, QED 0.5
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCCC3CN3CCCC3)c(Cl)c21)c1ccc(F)cc1
InChIKey: DHZBSLQZHOMVDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 526.01, ALogP 3.76, HBA 5, HBD 2, PSA 94.11, QED 0.56
Compound (SMILES): O=C(Cc1ccc(O)nc1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3CNC3CC3)c(Cl)c21
InChIKey: HCUFWHATEAIQOO-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.96, ALogP 1.81, HBA 7, HBD 4, PSA 136.02, QED 0.43
Compound (SMILES): Cn1cc(CC(=O)N/N=C2\C(=O)Nc3cc(Cl)c(C(=O)NCCN4CCOCC4)cc32)ccc1=O
InChIKey: ZZISHCSVAAFXJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.94, ALogP 0.12, HBA 8, HBD 3, PSA 134.13, QED 0.46
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ncccc21
InChIKey: JMJGLDQFCIQLGO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.29, ALogP 0.8, HBA 5, HBD 3, PSA 103.68, QED 0.73
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(C#CCN(C)C)cc21)c1ccc(F)cc1
InChIKey: AKTRAHHCDLJHQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.43, ALogP 2.31, HBA 4, HBD 2, PSA 73.8, QED 0.62
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2
InChIKey: IYUYHJYYKMIQND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.23, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.75
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc21)c1ccc(F)cc1
InChIKey: RUIGXAUAMUEUOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.47, ALogP 1.67, HBA 6, HBD 3, PSA 112.13, QED 0.58
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(NC(=O)CN3CCCC3)cc21)c1ccc(F)cc1
InChIKey: RRMBJRXRNVIMAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.48, ALogP 2.44, HBA 5, HBD 3, PSA 102.9, QED 0.6
Compound (SMILES): COC(=O)c1cccc2c1/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: CHDJFGRLOWMLEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 353.33, ALogP 1.19, HBA 6, HBD 3, PSA 117.09, QED 0.56
Compound (SMILES): Cc1cc(CCN2CCCC2)c(C)c2c1NC(=O)/C2=N\NC(=O)C(C)c1ccc(F)cc1
InChIKey: WKMXMQXTNQRDHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.53, ALogP 3.66, HBA 4, HBD 2, PSA 73.8, QED 0.68
Compound (SMILES): CCN(CC)CCc1cc(C)c2c(c1C)/C(=N/NC(=O)C(C)c1ccc(F)cc1)C(=O)N2
InChIKey: WPSNZFGKIKMPGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 438.55, ALogP 3.9, HBA 4, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRMNOSIJXODBJZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.33, ALogP 1.71, HBA 4, HBD 2, PSA 79.79, QED 0.84
Compound (SMILES): O=C(Cc1ccccc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: FVNIJVLHFGZYKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.3, ALogP 1.7, HBA 3, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): COc1cccc(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c1
InChIKey: FZXJNRUJCQBYAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 309.33, ALogP 1.71, HBA 4, HBD 2, PSA 79.79, QED 0.84
Compound (SMILES): O=C(Cc1cccc(Cl)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: CWXXXYSYPJDHQI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 313.74, ALogP 2.36, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): COc1ccc(C(C)C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: WBKHBMFZQCBBFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.35, ALogP 2.27, HBA 4, HBD 2, PSA 79.79, QED 0.85
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1
InChIKey: HFJAQSOOVPZREN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.33, ALogP 1.97, HBA 4, HBD 3, PSA 90.79, QED 0.76
Compound (SMILES): O=C(Cc1ccncc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: YHHKSXMECFXSOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 280.29, ALogP 1.1, HBA 4, HBD 2, PSA 83.45, QED 0.83
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: SKMHTQLDEDXKPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.3, ALogP 1.41, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(CCc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: HIWQWIUUDPURMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.32, ALogP 1.8, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: OPXYCXJACDAYLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.35, ALogP 2.02, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1cccc(O)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: GCYNDJDCVCIGQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 295.3, ALogP 1.41, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)cc1
InChIKey: ZCPGCYRQHYHDOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.35, ALogP 2.02, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Br)cc(Cl)cc21
InChIKey: COMYGNAJJWBRBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.64, ALogP 2.82, HBA 4, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(Cl)c(Cl)c21
InChIKey: KPTQLCWTIMDDSN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.19, ALogP 2.71, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)cccc21
InChIKey: HNVOBOIYCNVTSG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.74, ALogP 2.06, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: FBOXHXLWJRJUJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.19, ALogP 2.71, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): COc1cc(CC(=O)N/N=C2\C(=O)Nc3ccccc32)ccc1O
InChIKey: JVJCOKFNRCGURO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.32, ALogP 1.42, HBA 5, HBD 3, PSA 100.02, QED 0.74
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: IETYVXDBNQJRRZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 311.3, ALogP 1.11, HBA 5, HBD 4, PSA 111.02, QED 0.5
Compound (SMILES): O=C(Cc1ccc(O)c(F)c1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: JZOXLQKNLBWLOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.29, ALogP 1.55, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(Cl)c(Cl)c21)c1ccc(O)cc1
InChIKey: NHAGGEOHJLOAFY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.22, ALogP 3.28, HBA 4, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)N/N=C2\C(=O)Nc3c(C)ccc(C)c32)cn1
InChIKey: TXXYXHGTGOAGLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.37, ALogP 1.72, HBA 5, HBD 2, PSA 92.68, QED 0.83
Compound (SMILES): Cc1cccc2c1/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: PROHLVUYDQPCOS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.32, ALogP 1.72, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)nc1
InChIKey: YYTLQFOVDYGTKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.34, ALogP 1.42, HBA 5, HBD 3, PSA 103.68, QED 0.74
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCN(CCCCCCNc3ccc([N+](=O)[O-])c4nonc34)CC2)CC1
InChIKey: ZNAHVWKMCCDTQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 633.84, ALogP 6.09, HBA 10, HBD 1, PSA 113.04, QED 0.12
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCN(CCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)CC1
InChIKey: ONHMLBMNJKTCQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 704.04, ALogP 6.74, HBA 7, HBD 1, PSA 68.36, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
InChIKey: TUCRBZFQQYUTBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 618.82, ALogP 7.33, HBA 9, HBD 1, PSA 109.8, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(NCCOCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
InChIKey: YUTPETHWJDAHPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 606.77, ALogP 5.79, HBA 10, HBD 1, PSA 119.03, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12
InChIKey: KFHFKTDGQUMDJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 689.02, ALogP 7.97, HBA 6, HBD 1, PSA 65.12, QED 0.15
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12
InChIKey: UURFZZFDFAUPEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain membrane
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 676.97, ALogP 6.43, HBA 7, HBD 1, PSA 74.35, QED 0.19
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
InChIKey: SYNAAQKVKRSFKL-IZAXUBKRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 362.51, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCOc3cccc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: QQCDFXCYMYPMAM-WIESDFACSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 765.77, ALogP 5.01, HBA 14, HBD 1, PSA 183.83, QED 0.08
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCOc3cccc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: GHSGMJSHLMJZMQ-IQEGRXIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 779.8, ALogP 5.4, HBA 14, HBD 1, PSA 183.83, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCCOc3cccc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: JKGKLGDIXALWFF-NPHQGNLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 793.83, ALogP 5.79, HBA 14, HBD 1, PSA 183.83, QED 0.06
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: DQYBCLJPXRYRAP-WIESDFACSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 781.77, ALogP 4.72, HBA 15, HBD 2, PSA 204.06, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: JOKBXZDVNPKDTC-IQEGRXIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 795.8, ALogP 5.11, HBA 15, HBD 2, PSA 204.06, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: FNXJLVCRFXCZHK-NPHQGNLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 809.82, ALogP 5.5, HBA 15, HBD 2, PSA 204.06, QED 0.06
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCOc3cc(O)cc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: JUNGAHWUVSMIMA-WIESDFACSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 781.77, ALogP 4.72, HBA 15, HBD 2, PSA 204.06, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCOc3cc(O)cc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: HBQUNHIQUSSQEJ-IQEGRXIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 795.8, ALogP 5.11, HBA 15, HBD 2, PSA 204.06, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCCOc3cc(O)cc(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: GOWZSEOSFNTDKC-NPHQGNLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 809.82, ALogP 5.5, HBA 15, HBD 2, PSA 204.06, QED 0.06
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: KZBSEJKXWKPCLO-VQTJNVASSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: FZVCMCRNWSWUCG-INIZCTEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.56, ALogP 3.3, HBA 9, HBD 4, PSA 123.47, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JYVCLVPNSVUQHC-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 496.57, ALogP 3, HBA 9, HBD 4, PSA 123.47, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JYVCLVPNSVUQHC-RDJZCZTQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.57, ALogP 3, HBA 9, HBD 4, PSA 123.47, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H]5C[C@H]5[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: PIBTTWIAIOIVKG-XFQXTVEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 490.59, ALogP 2.91, HBA 9, HBD 4, PSA 123.47, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: LWIAVJGVALWTGR-JTHBVZDNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 588.67, ALogP 4.25, HBA 10, HBD 4, PSA 132.7, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: KZBSEJKXWKPCLO-WOJBJXKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: LJTYFOPORRMVFP-PZJWPPBQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 566.76, ALogP 4.56, HBA 10, HBD 4, PSA 123.47, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JZUMLGZEZIDAPY-DLBZAZTESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.58, ALogP 2.02, HBA 10, HBD 5, PSA 143.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](N)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: INFCIXXPAUHEET-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.6, ALogP 1.99, HBA 10, HBD 5, PSA 149.49, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: LPAKCPZPWXQFRB-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.66, ALogP 3.45, HBA 10, HBD 4, PSA 132.7, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MZKUHSLTLQVOKM-WMZOPIPTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 482.55, ALogP 2.61, HBA 9, HBD 4, PSA 123.47, QED 0.32
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C(F)(F)F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: ZIZAJYWIUBTSRC-PMACEKPBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.23
Compound (SMILES): CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIKey: MXYMWTPPSBKBGN-VXKWHMMOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.23
Compound (SMILES): COCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIKey: BFSNADDVVFYGDC-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 538.63, ALogP 2.3, HBA 11, HBD 4, PSA 141.93, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)C)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: GRXDRZBYCBQOFV-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 522.64, ALogP 3.06, HBA 10, HBD 4, PSA 132.7, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OCC5CC5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XQBLYDOGTIKRAE-VXKWHMMOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.65, ALogP 3.07, HBA 10, HBD 4, PSA 132.7, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC5CCCC5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OAOPWYXDCLIWEH-GOTSBHOMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.67, ALogP 3.6, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(=NO)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: YYFZPPMJHCVHFH-NRFANRHFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.66, ALogP 3.92, HBA 11, HBD 4, PSA 145.06, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccccc5F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HIXRSEFUZBICPP-UPVQGACJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cccc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OGDURDWHHQUSDO-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NSWYQWBLEMTVKT-UPVQGACJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NLXAJRNAHYRPPY-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](O)[C@@H](Oc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-RPWUZVMVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): c1csc(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: FNMSKRVJSVGVRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 301.46, ALogP 4.67, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1coc(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: WZSXQZNHMKLIIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.39, ALogP 4.2, HBA 3, HBD 0, PSA 25.61, QED 0.74
Compound (SMILES): c1cc(C2CCCO2)ccc1OCCCN1CCCCC1
InChIKey: HRANJBOYBLKELU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.42, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25