lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1cccc(F)c1
InChIKey: MPLPUJZKHSOQFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.36, ALogP 4.25, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccc(F)cc1
InChIKey: ISKFVJUWBUYYPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 322.36, ALogP 4.25, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccccc1Cl
InChIKey: PEJVTOPJOXSAEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.82, ALogP 4.77, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1cccc(Cl)c1
InChIKey: YZEGKECIXQTPKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.82, ALogP 4.77, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccc(Cl)cc1
InChIKey: OHYMOQNKNZPCGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.82, ALogP 4.77, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1ccccc1-n1cnc2c(-c3ccccc3)csc2c1=O
InChIKey: DUPUDCSUWNHJOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.4, ALogP 4.42, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1cccc(-n2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIKey: QARMWSBEUDGMES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 318.4, ALogP 4.42, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(-c4ccccc4)csc3c2=O)cc1
InChIKey: KXFZDWKFZITKDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 318.4, ALogP 4.42, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4)csc3c2=O)cc1
InChIKey: FROKPIIZKWCIFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): C=Cc1cccc(-n2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIKey: MUWDZAMFYDEHDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.41, ALogP 4.76, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): C=Cc1ccc(-n2cnc3c(-c4ccccc4)csc3c2=O)cc1
InChIKey: LMBNSWDDJGRCEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.41, ALogP 4.76, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4F)csc3c2=O)cc1
InChIKey: BEPYXQHMZVDWQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.39, ALogP 4.26, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4Cl)csc3c2=O)cc1
InChIKey: IXVVWRODADLZDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.85, ALogP 4.78, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4C)csc3c2=O)cc1
InChIKey: JDXZENOQNDFIER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 348.43, ALogP 4.43, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4cccc(C)c4)csc3c2=O)cc1
InChIKey: CZBUORLZFLNTGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.43, ALogP 4.43, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccc(C)cc4)csc3c2=O)cc1
InChIKey: ZQUOJYUBRLIIJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: FLIPR Calcium 5 Assay: Cells of Chem3 Cell Line (HTS145C:Millipore) in which mGluR1 was stably expressed were adjusted to a density of 2×106/ml. 50 μl of the cells were plated in each well of a 96-well plate, and stabilized at 5% CO2 and 37° C. for 1 hr. The cells were allowed to react with an HBSS buffer containing a Ca2+ fluorescent dye (FLIPR Calcium 5 assay kit: Molecular Devices) under the conditions of 5% CO2 and 37° C. for 30 min. As a result of the reaction, the cells were labeled with the fluorescent dye. Separately from the 96-well plate containing the fluorescently labeled cells, another 96-well plate was prepared that contained L-Glutamate (final concentration=30 μM) activating mGluR1 and a blocking drug to be screened. Most cell-based HTS systems have liquid application systems necessary for drug injection but no liquid inhalation systems. For this reason, 25 μl of each of the blocking drug and L-Glutamate was prepared at a 6-fold higher concentration in an HBSS buffer and dilute
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 348.43, ALogP 4.43, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4OC)csc3c2=O)cc1
InChIKey: OJEGVCLQWSCVRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.43, ALogP 4.13, HBA 6, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4cccc(OC)c4)csc3c2=O)cc1
InChIKey: WTQJVGRBYHDLPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 364.43, ALogP 4.13, HBA 6, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CC1.[Na+]
InChIKey: LEOILVBKVRHNCY-WWIZLJSCSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.31, ALogP -1.36, HBA 7, HBD 5, PSA 185.08, QED 0.21
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C1CCC1.[Na+]
InChIKey: KZPYWXFWSJKBQF-VTSRNBTQSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.34, ALogP -0.97, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: YZLVJDNSEQYKDM-RYAAXHSFSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.35, ALogP -0.72, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: VVXARWGOKNNCMC-LMBZMYCMSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.34, ALogP -0.8, HBA 7, HBD 5, PSA 185.08, QED 0.17
Compound (SMILES): CC(O)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: YPUPGKLYCBOXME-KKDJGGROSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 346.3, ALogP -2.39, HBA 8, HBD 6, PSA 205.31, QED 0.17
Compound (SMILES): CC(CO)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: SQMCOHYZBFZLOT-LTLPOVJSSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.32, ALogP -2.14, HBA 8, HBD 6, PSA 205.31, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl
InChIKey: YKKMSYLSEXFJCA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.94, ALogP 3.12, HBA 8, HBD 4, PSA 103.86, QED 0.49
Compound (SMILES): CC(=O)N1CCc2nc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)sc2CC1
InChIKey: AFQYXXPESDOWNU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 521.07, ALogP 4.2, HBA 9, HBD 2, PSA 117.18, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C)CC3)ncc1Cl
InChIKey: SSCLTIILEZSIKM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 493.06, ALogP 4.29, HBA 9, HBD 2, PSA 100.11, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C(=O)CO)CC3)ncc1Cl
InChIKey: NWGMBYQDXGHADH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.07, ALogP 3.18, HBA 10, HBD 3, PSA 137.41, QED 0.42
Compound (SMILES): CCOC(=O)N1CCc2nc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)sc2CC1
InChIKey: HXGQKWZYAPYLDY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 551.09, ALogP 4.81, HBA 10, HBD 2, PSA 126.41, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(CC2CCOCC2)CC3)ncc1Cl
InChIKey: DWJNHINWVDZHBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.18, ALogP 5.08, HBA 10, HBD 2, PSA 109.34, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C(=O)C2CCOCC2)CC3)ncc1Cl
InChIKey: KFQHVOVHLZUJNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK L1196M mutant (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 591.16, ALogP 4.61, HBA 10, HBD 2, PSA 126.41, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(CCN2CCOCC2)CC3)ncc1Cl
InChIKey: ZPOFMDMSFJYINK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 592.19, ALogP 3.99, HBA 11, HBD 2, PSA 112.58, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CNCC3)ncc1Cl
InChIKey: MUKIFUUGPHFKCO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465, ALogP 3.9, HBA 9, HBD 3, PSA 108.9, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(C)CC3)ncc1Cl
InChIKey: HDYRHPIWTLWGAO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.03, ALogP 4.24, HBA 9, HBD 2, PSA 100.11, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl
InChIKey: VESYFEZFOBKRBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 592.15, ALogP 3.47, HBA 11, HBD 2, PSA 129.65, QED 0.4
Compound (SMILES): CCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIKey: CPIWLRDONIMLGX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.99, ALogP 4.43, HBA 10, HBD 2, PSA 123.17, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)O)cs2)ncc1Cl
InChIKey: KBIXCSYTMZPPML-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.93, ALogP 3.95, HBA 9, HBD 3, PSA 134.17, QED 0.49
Compound (SMILES): COC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIKey: JUMRJXVNKIHXKN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.96, ALogP 4.04, HBA 10, HBD 2, PSA 123.17, QED 0.5
Compound (SMILES): CCCCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIKey: BKCVSGBJICZAEJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.04, ALogP 5.21, HBA 10, HBD 2, PSA 123.17, QED 0.28
Compound (SMILES): CNC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIKey: JQSVZSMJQPVCGD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.98, ALogP 3.62, HBA 9, HBD 3, PSA 125.97, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl
InChIKey: OVOJQDBCGZKMOU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.11, ALogP 3.32, HBA 11, HBD 3, PSA 138.44, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2csc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)n2)cc(OC)c1OC
InChIKey: CTRASLNBAAHGRD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 619.13, ALogP 5.53, HBA 12, HBD 3, PSA 153.66, QED 0.19
Compound (SMILES): CCN(CC)C(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
InChIKey: HBGWYKBOCOQENJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 509.06, ALogP 4.74, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CCCCC3)cs2)ncc1Cl
InChIKey: QXVRPYMMOVAEMJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.07, ALogP 4.88, HBA 9, HBD 2, PSA 117.18, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CCOCC3)cs2)ncc1Cl
InChIKey: PBQNEVJTEAGZIZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.04, ALogP 3.73, HBA 10, HBD 2, PSA 126.41, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CC4CCC(C3)O4)cs2)ncc1Cl
InChIKey: VCZOBXHDCBJMQD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 549.08, ALogP 4.26, HBA 10, HBD 2, PSA 126.41, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CC4(CCNCC4)C3)cs2)ncc1Cl
InChIKey: DEVJFUWRKXOKKP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.12, ALogP 4.08, HBA 10, HBD 3, PSA 129.21, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)cs2)ncc1Cl
InChIKey: XZYQPHVVZVZMNA-IYBDPMFKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 562.12, ALogP 3.89, HBA 10, HBD 2, PSA 120.42, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(CC(=O)N3C[C@H]4CN(C)C[C@H]4C3)cs2)ncc1Cl
InChIKey: HQRZZEPQAZCNTH-CALCHBBNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 576.15, ALogP 3.82, HBA 10, HBD 2, PSA 120.42, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ncc(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)s2)ncc1Cl
InChIKey: QUZXVLDRQWAUKY-IYBDPMFKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.12, ALogP 3.89, HBA 10, HBD 2, PSA 120.42, QED 0.44
Compound (SMILES): COc1cc(NC(=O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: BXLGBPMIMHMNHB-JGALVPIPSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: Binding affinity to SUR1 (unknown origin)
Measurement: Kd = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 729.2, ALogP 0.4, HBA 12, HBD 8, PSA 242.08, QED 0.14
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VNMZZVWNCZRXPV-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: Binding affinity to SUR1 (unknown origin)
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 551.07, ALogP 3.6, HBA 6, HBD 4, PSA 142.7, QED 0.38
Compound (SMILES): CN(C(=O)n1nnc2ccccc21)C(c1ccccc1)c1ccccc1
InChIKey: LWHMKDVCVRDPFH-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 342.4, ALogP 4.12, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): COc1cc(NC(C)CCCNC(=O)NNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
InChIKey: NAHXECAGIFJKER-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 561.09, ALogP 5.78, HBA 5, HBD 5, PSA 116.41, QED 0.12
Compound (SMILES): COc1ccc(/C(=N/NC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1
InChIKey: XKFBGYTWFFMFHI-AWQADKOQSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 569.67, ALogP 4.8, HBA 7, HBD 5, PSA 138, QED 0.1
Compound (SMILES): COc1ccc(C(=NNC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1
InChIKey: UHBXFYHKZIWKRI-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 599.69, ALogP 4.81, HBA 8, HBD 5, PSA 147.23, QED 0.09
Compound (SMILES): COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1
InChIKey: ZJSOUMXLZIVSAJ-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 645.81, ALogP 5.92, HBA 6, HBD 6, PSA 128.44, QED 0.05
Compound (SMILES): COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
InChIKey: LKYQNUHVCKULNM-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 503.05, ALogP 6.57, HBA 4, HBD 3, PSA 75.28, QED 0.21
Compound (SMILES): COc1ccc(/C(=N/NC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1
InChIKey: RTFXOYWRTBJVAJ-CDSHQWRTSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 511.63, ALogP 5.58, HBA 6, HBD 3, PSA 96.87, QED 0.14
Compound (SMILES): COc1ccc(C(=NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1
InChIKey: VXHLPWUSNYOETR-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 541.65, ALogP 5.59, HBA 7, HBD 3, PSA 106.1, QED 0.12
Compound (SMILES): COc1cc(NC(C)CCCNC(=O)NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1
InChIKey: PEUAJGPWAFZYPN-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 587.77, ALogP 6.7, HBA 5, HBD 4, PSA 87.31, QED 0.09
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(O)cc2)cc1
InChIKey: GEURYHJEFRROEF-UDWIEESQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.43, ALogP 3.86, HBA 5, HBD 4, PSA 116.76, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccccn2)cc1
InChIKey: PNDRCFNXVPIYHW-XDHOZWIPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.42, ALogP 3.54, HBA 5, HBD 3, PSA 109.42, QED 0.57
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: JJTRXUZGZKAXQD-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.4, ALogP 3.74, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: VSERHNDOJAMGCY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XUUZAYUQMAIITA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: FNQSAMVQHNDWBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.42, ALogP 2.78, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIKey: RASYDBASNOGXIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 433.37, ALogP 3.18, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: QYIZKIYWRQWALF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.46, ALogP 3.42, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BMZYRRJVSQNPFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.94, ALogP 3.5, HBA 9, HBD 2, PSA 132.98, QED 0.46
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1cccnc1
InChIKey: QLRYXCGFDGTCHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.46, ALogP 2.18, HBA 9, HBD 2, PSA 145.87, QED 0.49
Compound (SMILES): CSc1nc2ncnc(NC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1
InChIKey: BOUNGEFZSURKKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K65R mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 500.41, ALogP 3.25, HBA 8, HBD 5, PSA 174.99, QED 0.23
Compound (SMILES): CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccccc1
InChIKey: CHHCOXBOQMCBLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K65R mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.36, ALogP 2.51, HBA 7, HBD 5, PSA 165.76, QED 0.26
Compound (SMILES): COc1cccc(-c2cc3c(NCC(P(=O)(O)O)P(=O)(O)O)ncnc3nc2SC)c1
InChIKey: SYTOUTINFSMPIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K65R mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.38, ALogP 2.52, HBA 8, HBD 5, PSA 174.99, QED 0.23
Compound (SMILES): N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12
InChIKey: JFTJIDLBLONTOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.46, ALogP 2.98, HBA 9, HBD 1, PSA 126.09, QED 0.51
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(CC=C(C)C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XNWZBIZXSXENSJ-CXUAMOJJSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin)
Measurement: Kd < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 1284.78
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-OWIQAHIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H](Ile5,6)deltorphin-2 from DOR in rat brain membranes
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-VLGXOXMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H](Ile5,6)deltorphin-2 from DOR in rat brain membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: YZNFMAJDGODDBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 6.02, HBA 6, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: GTXHCBHNKKMLRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 497.64, ALogP 6.32, HBA 5, HBD 2, PSA 84.23, QED 0.2
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: HRGZWMLUBWDBQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.66, ALogP 6.03, HBA 7, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: CRNAJFAIPHACBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 567.61, ALogP 6.91, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: OMTDKFRJBBYDDT-NZQKXSOJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1ccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)cc1)c1cccs1
InChIKey: MVLJJSCAHWVTFO-NZQKXSOJSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](OCc3cccc(F)c3)CN2)c1)c1cccs1
InChIKey: HLECSTVLNOYLRU-PZJWPPBQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS using L-arginine substrate
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 425.53, ALogP 4.65, HBA 5, HBD 3, PSA 66.37, QED 0.36
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H]2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H]2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H](CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H](CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC2CCOC2=O)c1
InChIKey: DHNXZPUYXNQSME-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 507.34, ALogP 5.06, HBA 7, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC(CCO)C(=O)O)c1
InChIKey: HDZSCMIJCHVDIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 525.36, ALogP 4.58, HBA 7, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC2CCOC2=O)c1
InChIKey: DXCZVUGSWTZEKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 504.32, ALogP 4.31, HBA 7, HBD 2, PSA 98.78, QED 0.35
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1
InChIKey: MRLBVOBMAVAAQH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.33, ALogP 3.83, HBA 7, HBD 4, PSA 130.01, QED 0.28
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1
InChIKey: FBVIQYXJLZDUSS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.37, ALogP 5.45, HBA 7, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC(CCO)C(=O)O)c1
InChIKey: HRFYVOPZMBRDKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 539.38, ALogP 4.97, HBA 7, HBD 3, PSA 117.98, QED 0.29
Compound (SMILES): O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1
InChIKey: UORPSNBTBIOCQD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 506.29, ALogP 3.15, HBA 7, HBD 2, PSA 112.83, QED 0.22
Compound (SMILES): COC(=O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIKey: WNYHKXSTAUQMNM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.28, ALogP 3.77, HBA 7, HBD 2, PSA 98.78, QED 0.37
Compound (SMILES): O=C(O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIKey: FNNAAFIIFUBNDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.25, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.44
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc1ccc2ccccc2c1
InChIKey: LPLQXFKZYHBFEY-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 468.61, ALogP 0.9, HBA 4, HBD 8, PSA 182, QED 0.12
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: WCMXOCQTINOFHH-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 568.68, ALogP -1.13, HBA 6, HBD 10, PSA 254.19, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: GVRZJNMDSFJPIR-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 623.72, ALogP -2.39, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: FZLVLKHPRYQZRO-SGNDLWITSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 608.75, ALogP -0.34, HBA 6, HBD 10, PSA 240.2, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ZZNJBCCQXVZHMT-DSITVLBTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 622.78, ALogP 0.05, HBA 6, HBD 10, PSA 240.2, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: QDOWGHMQGZINPC-VJBWXMMDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 594.72, ALogP -0.73, HBA 6, HBD 10, PSA 240.2, QED 0.1