lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CC)c1=O
InChIKey: QXTXSAISAPWLPF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.65, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O
InChIKey: JNILKZBFDIKTIT-IOOBAMJDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.36, ALogP 1.04, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: DIUGFASVSFQUSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.36, ALogP 1.21, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O
InChIKey: LLHBPYMLCGCMOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 1.08, HBA 8, HBD 0, PSA 74.29, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIKey: QCNBBPGRAQMBJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.26, ALogP 1.83, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)cc(OC)c2)n(C)c1=O
InChIKey: HDWCQZONLVDJQX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.42, ALogP 1.09, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIKey: JEAZQBXVMIQRBV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 2.2, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCO[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIKey: ZJERTTHVMYYXMT-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 331.33, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.34, ALogP 3.59, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1
InChIKey: JQJOSZDFOQAZBZ-AWEZNQCLSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ncccc2F)C1
InChIKey: CSXBQYDHJOFYLI-LBPRGKRZSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1
InChIKey: JZCMITUYTDQFCX-AWEZNQCLSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): COCCOCCO[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIKey: UOYAVLSPLZCKSU-ZDUSSCGKSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.36, ALogP 2.66, HBA 5, HBD 1, PSA 68.23, QED 0.67
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCC1CC1
InChIKey: GGTFFEIEMYKYNU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 259.23, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: MKBMFZOEUDKVGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.32, ALogP 3.97, HBA 3, HBD 3, PSA 87.98, QED 0.57
Compound (SMILES): Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: DCRMRSLJFCGKKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 452.29, ALogP 4.51, HBA 3, HBD 3, PSA 87.98, QED 0.5
Compound (SMILES): O=S(=O)(NC(Cc1c[nH]c2ccccc12)C(F)(F)F)c1c(Cl)cc(Cl)cc1Cl
InChIKey: XYFAXIKXGILQET-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.71, ALogP 5.58, HBA 2, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(F)(F)F)c(C)c1
InChIKey: RBUVZQPMAIWWCG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.46, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: FGWOYLFOCSKTSC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.34, ALogP 4.36, HBA 3, HBD 3, PSA 87.98, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cccc(C)c23)C(F)(F)F)c(C)c1
InChIKey: OWWJZAKLVDXCMD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: UDQPQRQPOLSCKG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C)ccc23)C(F)(F)F)c(C)c1
InChIKey: CVFDJBVNXZCLBL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C)cccc23)C(F)(F)F)c(C)c1
InChIKey: HMYGXGUMESBWOB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cccc(C#N)c23)C(F)(F)F)c(C)c1
InChIKey: BSXOBLQQSALHLR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1
InChIKey: JKBQDIAWGDKQHW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1
InChIKey: FDMHMFIRHWCKNN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1
InChIKey: NHIKVVXPLBWTNX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: CEOIQIXVRWVLBN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.5, ALogP 4.73, HBA 3, HBD 2, PSA 85.75, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ccccc32)C(F)(F)F)c(C)c1
InChIKey: NXRVYSZNJVQSEI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.46, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
InChIKey: DGELEWLFMTZTAW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 411.45, ALogP 3.87, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1
InChIKey: CPXLOFOGNURDFC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(C#N)cccc32)C(F)(F)F)c(C)c1
InChIKey: DUZBBWARHFOMBJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: PVUYPBAPWIWFAJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.44, ALogP 3.93, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: IFNZOVIDIOXFMG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.42, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: XZOCWBJVVFJEFU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.49, ALogP 4.61, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CC[C@@H](Cn1ccc2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: RXEIQMFFHIVGLD-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.34, ALogP 4.29, HBA 4, HBD 2, PSA 77.12, QED 0.59
Compound (SMILES): CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: HHJSGMINRSKVLO-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.37, ALogP 4.6, HBA 4, HBD 2, PSA 77.12, QED 0.57
Compound (SMILES): CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: KLTYQAJNDLZNSD-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.35, ALogP 4.16, HBA 5, HBD 2, PSA 100.91, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1.Cl
InChIKey: OJYDTTFFDHJUIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 537.55, ALogP 5.33, HBA 7, HBD 2, PSA 106.73, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: VKRRGKOVGYHCBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 523.52, ALogP 5.02, HBA 7, HBD 2, PSA 106.73, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: UUDQJODJTHYBOX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: GVVAOKGDOGVPSI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.51, ALogP 4.41, HBA 8, HBD 2, PSA 119.62, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1
InChIKey: GLHCZNFHZBSVML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: JFRXDVGOZQPQTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.52, ALogP 3.75, HBA 9, HBD 2, PSA 124.55, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIKey: KMSULJIFXXDZAE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.53, ALogP 3.61, HBA 9, HBD 2, PSA 124.55, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(N2CCOCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: YRZPEINIRHVBPS-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.65, ALogP 1.3, HBA 10, HBD 3, PSA 146.22, QED 0.46
Compound (SMILES): CCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FWSIMUXTYLCNLB-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.64, ALogP 2.29, HBA 9, HBD 4, PSA 145.78, QED 0.39
Compound (SMILES): CCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSKPWLBWANOLQJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.69, ALogP 3.07, HBA 9, HBD 4, PSA 145.78, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCC2CC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: JMWVQYVMGWIDOO-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 544.68, ALogP 2.68, HBA 9, HBD 4, PSA 145.78, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: WHWWZWPSOQJMQR-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 586.64, ALogP 3.22, HBA 9, HBD 4, PSA 145.78, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCO)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: KSWWEWKERJBYBF-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 534.64, ALogP 1.26, HBA 10, HBD 5, PSA 166.01, QED 0.28
Compound (SMILES): CC(C)Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: RIDPOYWCOSZKLX-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.64, ALogP 2.29, HBA 9, HBD 4, PSA 145.78, QED 0.41
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: NVGYLVRTAGAASJ-AQYVVDRMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 558.71, ALogP 3.21, HBA 9, HBD 4, PSA 145.78, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCOCC2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: QEGOHWRXPWNJLM-XGAFWQRZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 560.68, ALogP 2.06, HBA 10, HBD 4, PSA 155.01, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: KNJWVKYCJCNLTC-AFARHQOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 584.67, ALogP 3.22, HBA 9, HBD 4, PSA 145.78, QED 0.3
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KLCLEAVDENJUGH-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.61, ALogP 1.53, HBA 9, HBD 3, PSA 136.99, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: IJBQYPBBOUFSEN-WGSAOQKQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.68, ALogP 2.64, HBA 9, HBD 4, PSA 151.57, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1
InChIKey: ZQOUBHKEPWWNKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.67, ALogP 3.71, HBA 8, HBD 3, PSA 125.55, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCC2CCNCC2)n1
InChIKey: CSTHTXUPJYUFSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC[C@@H]2CCCNC2)n1
InChIKey: JGSVNIPAOGOWTI-LJQANCHMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.68, ALogP 2.37, HBA 9, HBD 4, PSA 137.58, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCNCC2)n1
InChIKey: GSYCGAZRNZUCGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.66, ALogP 2.13, HBA 9, HBD 4, PSA 137.58, QED 0.35
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-GOSISDBHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CCNC2)n1
InChIKey: PUVADVGBMMQLRI-SFHVURJKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.63, ALogP 1.74, HBA 9, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NCc2ccncc2)n1
InChIKey: IFGAKKDJKVVCHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.64, ALogP 2.97, HBA 9, HBD 3, PSA 138.44, QED 0.32
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCOCC2)n1
InChIKey: PGCRMYCYVMGKSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.64, ALogP 2.55, HBA 9, HBD 3, PSA 134.78, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N2CCOCC2)n1
InChIKey: HYJQBVXSXMOCKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 1.8, HBA 9, HBD 2, PSA 125.99, QED 0.49
Compound (SMILES): Nc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NQSZPRKIVXBBNI-KOMQPUFPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.56, ALogP 1.05, HBA 9, HBD 4, PSA 159.77, QED 0.48
Compound (SMILES): CNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XCVFEECOCBFREB-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.59, ALogP 1.51, HBA 9, HBD 4, PSA 145.78, QED 0.45
Compound (SMILES): CCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WCBFHMOPYCFZQV-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.61, ALogP 1.9, HBA 9, HBD 4, PSA 145.78, QED 0.42
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(c3ncccn3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DKLRVMHGCQHXBG-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 468.61, ALogP 2.59, HBA 9, HBD 4, PSA 128.19, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CVMMQZHPZPFORW-KOMQPUFPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.52, ALogP 2.31, HBA 7, HBD 4, PSA 108.4, QED 0.5
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCCCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SYMFPMGEVCPXSZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.54, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FDBSFRHJILHTNZ-JCNLHEQBSA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 21952 nM (pChEMBL 4.659999847412109)
Descriptors: MW 451.49, ALogP 4.68, HBA 6, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VDZKYCXBCMIQDA-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2cccc(OC)c2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: AXMGRXURKXGCPI-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccccc2OC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OPZZIKZUGSMEPY-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 3811 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: MNAFIBDUOJAZPP-XGAFWQRZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.6, ALogP 3.49, HBA 8, HBD 4, PSA 111.64, QED 0.41
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FJWZASZEWLWFRB-AQYVVDRMSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 482.63, ALogP 3.49, HBA 8, HBD 4, PSA 111.64, QED 0.38
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DKAWAHOTJBIOOP-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.67, ALogP 2.68, HBA 9, HBD 4, PSA 145.78, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DERKWJPZXYTPTQ-IYARVYRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.51, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.47
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CQFHCAGCNILQLR-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.6, ALogP 1.98, HBA 8, HBD 5, PSA 159.33, QED 0.33
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NPVXOWLPOFYACO-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 463.59, ALogP 3.52, HBA 8, HBD 4, PSA 116.99, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DLNOLRVJSOGNNN-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.49, ALogP 3.8, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): CCCCNc1ncc(NC(=O)c2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WVXVTVISFJYJCL-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.49, ALogP 3.8, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): CCCCNC(=O)c1cnc(NCCCC)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: VAWPQSJYRPQHIP-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.51, ALogP 2.93, HBA 6, HBD 4, PSA 99.17, QED 0.48
Compound (SMILES): CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XUYGOTAWDBTFJQ-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.53, ALogP 3.28, HBA 6, HBD 3, PSA 90.38, QED 0.54
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCNCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZSOMRVGPVJNHFO-KOMQPUFPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.53, ALogP 1.89, HBA 7, HBD 5, PSA 111.2, QED 0.43
Compound (SMILES): CCCCNc1ncc(C(=O)N2CCC(N)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SOXQFVHZJHSFSW-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.53, ALogP 1.97, HBA 7, HBD 4, PSA 116.4, QED 0.53
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(C(C)C)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CXDXWPGEWIRDBS-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 432.61, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(F)cc2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: WRYYRMHEPCBQIZ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.53, ALogP 4.01, HBA 6, HBD 4, PSA 104.96, QED 0.46
Compound (SMILES): CCCCNc1ncc(NC(=O)c2ccc(F)cc2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: IQJYTBNFPSQTDY-RZDIXWSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.53, ALogP 4.01, HBA 6, HBD 4, PSA 104.96, QED 0.46
Compound (SMILES): CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UYJHSEVBDADVIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 604.77, ALogP 5.93, HBA 6, HBD 1, PSA 54.42, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NVUOOHYUOQYRFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of t-type Cav3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of 50 ms depolarizing voltage step-induced current by whole cell patch-clamp method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 616.81, ALogP 5.8, HBA 7, HBD 1, PSA 63.65, QED 0.24
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NAKZJQSHDVVYBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.5
Compound (SMILES): COc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC
InChIKey: BGIOOSDXZCNZQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.55
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: NONXEJNDQDZQHP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.53, ALogP 5.24, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2cccc3ccccc32)cc1
InChIKey: PFAUFXYPLTUPFF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.59, ALogP 6.02, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: SXFSYTYYYGDVGV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.53, ALogP 4.92, HBA 8, HBD 1, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: AVMNJGDJGHSQDP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.41, ALogP 3.72, HBA 8, HBD 1, PSA 119.84, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
InChIKey: LFQPSYVCDJPKQH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using Z-Gly-Gly-Arg-AMC.HCl as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.47, ALogP 4.49, HBA 7, HBD 0, PSA 69.4, QED 0.49
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)C[C@H](C)O1
InChIKey: CIUFDOYXIJSDEF-QQXMDYFESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Leu-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.57, ALogP 1.66, HBA 6, HBD 1, PSA 116.57, QED 0.72