lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: DELHGKQNJWIBFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.43, ALogP 4.49, HBA 3, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN1Cc2cc(O)ccc2C(c2ccc3sccc3c2)C1
InChIKey: ZDZGDSLKDOSHHZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 295.41, ALogP 4.18, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CN1Cc2cc(F)ccc2C(c2ccc3sccc3c2)C1
InChIKey: RQGSUGDPXICJIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 297.4, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1
InChIKey: VBHKUWHGDVHSSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.42, ALogP 4.35, HBA 3, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): CN1Cc2cc(CN)ccc2C(c2ccc3sccc3c2)C1
InChIKey: REFDLFNZTJITBX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 308.45, ALogP 3.94, HBA 3, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: BDLAKWIEWPJWSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 336.5, ALogP 4.54, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2[C@@H](c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-OAQYLSRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3ccsc3c2)C1
InChIKey: RAPYOTFVDQSFNZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ZRXUBWRDOKMUIN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in HEK cells by saturation binding analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ULLMROULDBOCOZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.54, ALogP 5.47, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1
InChIKey: AKCCORFIPGKYKO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.48, ALogP 3.88, HBA 4, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: RPRQANPMHNCYGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 370.41, ALogP 0.35, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MTFPIMOQHHYBBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.4, ALogP 0.49, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SBFNIWKGJOSMEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.86, ALogP 1, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GGJUMCWGRMWAST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.31, ALogP 1.11, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LHWDKMHEPGNLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 384.44, ALogP 0.66, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZCAQMQIJBXYWCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.41, ALogP 0.26, HBA 7, HBD 4, PSA 190.6, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: UZDWRDBTUKXZLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.85, ALogP 0.91, HBA 7, HBD 4, PSA 190.6, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLWRSEWDCQYEBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.44, ALogP 0.36, HBA 6, HBD 4, PSA 156.69, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLXISPBWGNJGMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.46, ALogP 0.31, HBA 6, HBD 5, PSA 176.56, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ccc2o1
InChIKey: QNZLEIMCMTUQOB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 446.43, ALogP 4.59, HBA 5, HBD 0, PSA 62.99, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1
InChIKey: AIWJSZPTYZKHGS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.32, ALogP 4.88, HBA 5, HBD 0, PSA 62.99, QED 0.53
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)ccc2o1
InChIKey: HGKNMNYUNJXUAK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 29150 nM (pChEMBL 4.539999961853027)
Descriptors: MW 462.42, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ncccc4C(F)(F)F)CC3)ccc2o1
InChIKey: OSIAYIWMKQTGQF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 447.41, ALogP 3.99, HBA 6, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(F)cccc4F)CC3)ccc2o1
InChIKey: BCSQLYOXOJXFHE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.41, ALogP 3.85, HBA 5, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2o1
InChIKey: RPEHYHRQGBZLPL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 446.43, ALogP 4.59, HBA 5, HBD 0, PSA 62.99, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4cccc(OC)c4)CC3)ccc2o1
InChIKey: PZIPHDIXTJRYQQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.45, ALogP 3.58, HBA 6, HBD 0, PSA 72.22, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(F)cc(OC)cc4F)CC3)ccc2o1
InChIKey: PILUERPGSZPSNL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 24210 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.43, ALogP 3.86, HBA 6, HBD 0, PSA 72.22, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)CC(C)C)CC3)ccc2o1
InChIKey: NLIHJTXJPKRUIC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of ATP by malachite green dye based ATP assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.44, ALogP 3.3, HBA 5, HBD 0, PSA 62.99, QED 0.77
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: NQQHFVCQMJVYTB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 399.45, ALogP 4.88, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.49, ALogP 4.1, HBA 6, HBD 1, PSA 101.07, QED 0.47
Compound (SMILES): CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: AKOCZUMLNYFJPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).
Measurement: IC50 = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XWFQFKFKWKWIEW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at GHS-R1a (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 621.19, ALogP 3.16, HBA 10, HBD 2, PSA 124.18, QED 0.39
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)[C@H]1CC[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)O1
InChIKey: PHEVJJQFTPBWBA-CJRSTVEYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 598.66, ALogP 1.59, HBA 8, HBD 7, PSA 214.19, QED 0.09
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)nn1
InChIKey: YVGFDNFQFUSINK-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 373.42, ALogP 0.03, HBA 6, HBD 5, PSA 159.01, QED 0.22
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): C=Cc1cnc(NC[C@@H]2C[C@]3(CC(C(=O)NC[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)=NO3)CN2C(=O)OCCCC)[nH]1
InChIKey: YQOFOSAJQMWIAT-RSDZZNSJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 659.77, ALogP 2.46, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1cnc(N2CCOCC2)c(Cl)c1
InChIKey: IIGYXXRHHHAJHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.8, ALogP 2.7, HBA 5, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)ccc1=O
InChIKey: GMHJBZASTRHBNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 1.51, HBA 4, HBD 2, PSA 79.78, QED 0.74
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1c(F)cccc1Cl
InChIKey: MNTDTISHGOCURB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cl)c1Cl
InChIKey: SQQKRJSVRXBKQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BJQHXAMROLGKSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: XULJEZJHASYQSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IQCPUPDYBUPHRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: PAIBVFBAWSNBDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XXLZLPDHTLLSMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IMFUMEKCOMLOPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: CLGYEVZIDPLGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: SFDOMGAQGMFHNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 8.89 nM (pChEMBL 8.050000190734863)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1OC
InChIKey: VKFHYWJSMXLPSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: CLFVNPBLZVZJOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: VNFLUMWXDOMPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: JQIIVMNCVQAULT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2[nH]ncc2c1
InChIKey: HSMCXXGJZHHZDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: JLABGNSHSHVIHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.14, ALogP 3.52, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XABWTUMBQBAZFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.18, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: IJGQJSMRACUEMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: JBGWXRJIMNUVEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: VRMHCKXXAOEGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: OYHKLSRMABLLID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: XAELMJIUBWECCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: AGQYCSRVBMYUHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1OC
InChIKey: VUENXSBJZQUDSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1Cl
InChIKey: UCJPCQKVAITNAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: HGFLNBXSJGKOTN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3cn[nH]c3c2)ccc1Cl
InChIKey: CNKIZPGDYZQJMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2cn[nH]c2c1
InChIKey: BVYDNVRIUDIYAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: JKYNYBKCPRHQEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cn1ccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: XHTKCMHMWMUSIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 319.19, ALogP 4.74, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nccn2c1
InChIKey: UBAFMEWTIFTGLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1
InChIKey: VAENCRBATANKOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: ODHPFVFFVLSYBF-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.612 nM (pChEMBL 9.210000038146973)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: DHVDQXWHRNTAOC-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 304.18, ALogP 4.63, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): CCC(=O)N1N=C(NC(=O)C(C)(C)C)SC1(CCNS(C)(=O)=O)c1ccccc1
InChIKey: UWGJGMJVRLOOKQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.59, ALogP 2.2, HBA 6, HBD 2, PSA 107.94, QED 0.71
Compound (SMILES): CC(C)C(=O)N1N=C(NC(=O)C(C)(C)C)SC1(CCNS(C)(=O)=O)c1ccccc1
InChIKey: JWZIYEIYAGYNBS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.62, ALogP 2.44, HBA 6, HBD 2, PSA 107.94, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N(C)C)c4)cc23)cc1OC
InChIKey: JHZDDBCPAXESNK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.46, ALogP 4.98, HBA 4, HBD 1, PSA 50.38, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(C)c4)cc23)cc1OC
InChIKey: HNGSJXZYXQEDOC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 261.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)ccc4Cl)sc3c2)CC1
InChIKey: LWQMVQKPXBEQRF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 559.07, ALogP 3.97, HBA 9, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XEOOLDLJXYEALJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.12, ALogP 3.62, HBA 9, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)cc1OC
InChIKey: TWIUOKJXDVSQGB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.38, ALogP 5.05, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1OC
InChIKey: NDXSKCMEGUYTPF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccncc4)cc23)cc1OC
InChIKey: QQMMVSMHOCXJQZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC
InChIKey: KBDHLWBPIOODDP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4C)cc23)cc1OC
InChIKey: MAPPGIUFPWIQOB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4N)cc23)cc1OC
InChIKey: LUDYAJUKWRBWIO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C#N)cc4)cc23)cc1OC
InChIKey: FKRDZUBXRAHRHL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cc1OC
InChIKey: PYWZFZGKMVUVJC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.38, ALogP 5.05, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)cc1OC
InChIKey: CJIHUKJIZSCQLV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.83, ALogP 5.57, HBA 3, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)cc1OC
InChIKey: WSOTZUVCNVRMKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1
InChIKey: BLMJBIFYLHAJRU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cc(F)cc(F)c4)cc23)cc1OC
InChIKey: VAZZPGDOXAXWLA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.37, ALogP 5.19, HBA 3, HBD 1, PSA 47.14, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)cc1OC
InChIKey: NXCMMCKLONCPCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.44, ALogP 4.87, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC
InChIKey: XOTKVBFYCMTEEK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 458.52, ALogP 3.97, HBA 6, HBD 2, PSA 102.7, QED 0.44
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1OC
InChIKey: UAMVJTLZDLVONQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.47, ALogP 4.94, HBA 6, HBD 1, PSA 74.83, QED 0.46
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C)c(N)c4)cc23)cc1OC
InChIKey: WBCNXYJJPHRPDW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 359.43, ALogP 4.8, HBA 4, HBD 2, PSA 73.16, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1N
InChIKey: MHEGEHOQTHDPJD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 375.43, ALogP 4.5, HBA 5, HBD 2, PSA 82.39, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cc1OC
InChIKey: KXMHQLRHICRNTD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.4, ALogP 4.64, HBA 5, HBD 1, PSA 65.6, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N)cc4)cc23)cc1OC
InChIKey: WSIXHARFXPTDJH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)nc4)cc23)cc1OC
InChIKey: IYUUIKWHLWRCEU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.38, ALogP 3.29, HBA 6, HBD 2, PSA 98.94, QED 0.59
Compound (SMILES): COc1cc(N)cc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
InChIKey: NQGWPDQQFQUGNA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.5, HBA 5, HBD 2, PSA 82.39, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC
InChIKey: MHVCXKBHHRUDTF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.56, ALogP 4.21, HBA 7, HBD 2, PSA 94.86, QED 0.37
Compound (SMILES): COc1cccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
InChIKey: DOJHPYAVRHNELI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-VTNASVEKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22