lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1O
InChIKey: UQPKMXMWFSHRDB-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 359.34, ALogP 3.55, HBA 4, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)ccc1O
InChIKey: XEYSKBLNBVVVMI-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.34, ALogP 3.55, HBA 4, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): Nc1cc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)cc(C(=O)O)c1
InChIKey: BFGROZUJEUSVRX-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 358.35, ALogP 3.43, HBA 4, HBD 3, PSA 109.49, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: HBWWHZAXRQMJLN-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.36, ALogP 3.86, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)cccc1C(=O)O
InChIKey: HGIGYEKEPMULMX-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.37, ALogP 4.16, HBA 3, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1Cl
InChIKey: KTJZSAPPUPWDKY-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.78, ALogP 4.5, HBA 3, HBD 2, PSA 83.47, QED 0.55
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)ccc1O
InChIKey: DAVWLHPOIFVVRB-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.36, ALogP 3.64, HBA 5, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1C
InChIKey: GXXHLISSKGUAKM-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): COC(=O)c1ccc(OC)c(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: WHLJSYIATBRHLZ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.39, ALogP 3.95, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: OBOUCTXQOUJMMJ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 26030 nM (pChEMBL 4.579999923706055)
Descriptors: MW 345.42, ALogP 4.87, HBA 3, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: YNYURIAZJYKIOK-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.33, ALogP 5.05, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CN(C)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: VRAKVVPASDHNFP-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.4, ALogP 4.22, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: DBOGICIRPXCNDA-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 351.76, ALogP 4.94, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: NUKGEUIHLQDMQZ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.35, ALogP 3.27, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): N=C(N)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: UVQCIBYFILQQQH-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.37, ALogP 3.43, HBA 3, HBD 3, PSA 96.04, QED 0.39
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1csc2c1CCC/C2=N/O
InChIKey: KXPZPVGFKMRGMA-MNDPQUGUSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity at human recombinant STAT6 by SPR analysis
Measurement: Kd = 73970 nM (pChEMBL 4.130000114440918)
Descriptors: MW 328.44, ALogP 3.58, HBA 4, HBD 1, PSA 52.9, QED 0.69
Compound (SMILES): [18F]C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: DGVKMLVLUHANCZ-GJQNQZCXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor low affinity site after 1 hr by Schard plot analysis
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.48, ALogP 3.88, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Cl)c1
InChIKey: LXIBPBIVTHEEQG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to TRbeta1
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 536.41, ALogP 6.68, HBA 4, HBD 3, PSA 95.86, QED 0.22
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QOOXCQFWUYVSGU-RPBOFIJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 H316W mutant expressed in HEK293 cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 613.57, ALogP 6.11, HBA 5, HBD 2, PSA 76.9, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KIWPQCODGUAEAZ-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 H316W mutant expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 674.68, ALogP 6.64, HBA 5, HBD 0, PSA 73.82, QED 0.27
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YUERFHADRHAZBK-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 597.58, ALogP 7.14, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HCGIROBRNBTDFG-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 583.55, ALogP 6.75, HBA 4, HBD 1, PSA 56.67, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LIDGXLMPYMRQQO-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 690.68, ALogP 5.62, HBA 6, HBD 1, PSA 94.05, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWENKLDZCHEYBQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 660.66, ALogP 6.26, HBA 5, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DGDAEJXIYKFTSC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y315F6.51 mutant expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 687.68, ALogP 6.92, HBA 6, HBD 0, PSA 79.81, QED 0.27
Compound (SMILES): N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: BLZNLOLTHDUEOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1
InChIKey: GNLZNQJBZNOUBM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of NDM-1 in Klebsiella pneumoniae using meropenem as substrate incubated for 0.5 hrs
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 353.5, ALogP 3.37, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C5CC5)nc34)CC2)no1
InChIKey: URZPCWPXUTVDHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.95, ALogP 3.51, HBA 8, HBD 1, PSA 91.9, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)CC2)no1
InChIKey: QMNYBHANABNQLH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.45, ALogP 3.84, HBA 8, HBD 1, PSA 86.55, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: FUFSEIZFPOBWDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 579.5, ALogP 3.67, HBA 8, HBD 1, PSA 97.63, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(-c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: UKHPKEUUBHOOEY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.07, ALogP 4.04, HBA 8, HBD 1, PSA 80.56, QED 0.41
Compound (SMILES): COCCN1CCN(c2ccc(-c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: HDSVJYMJPXJMOL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.55, ALogP 3.77, HBA 9, HBD 1, PSA 89.79, QED 0.33
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN[C@@H](C)C6)cc5)nc34)CC2)no1
InChIKey: PJQQBUXHXONVAU-KRWDZBQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 507.04, ALogP 3.7, HBA 8, HBD 2, PSA 89.35, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)c(F)c5)nc34)CC2)no1
InChIKey: FLQVVGVSIXQQOB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.03, ALogP 3.79, HBA 8, HBD 1, PSA 80.56, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)cc5F)nc34)CC2)no1
InChIKey: OKSCRFTUADBBFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 525.03, ALogP 3.79, HBA 8, HBD 1, PSA 80.56, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(OCCN(C)C)c5)nc34)CC2)no1
InChIKey: WWBDOTXIOLYQNH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.02, ALogP 3.84, HBA 8, HBD 1, PSA 86.55, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(CN(C)C)c5)nc34)CC2)no1
InChIKey: RTQTUVNKWOOFQL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.99, ALogP 3.96, HBA 7, HBD 1, PSA 77.32, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(CN6CCOCC6)c5)nc34)CC2)no1
InChIKey: XBYOPVXFZZWWMR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.03, ALogP 3.73, HBA 8, HBD 1, PSA 86.55, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(N6CCN(C)CC6)c5)nc34)CC2)no1
InChIKey: ROFVRNNNZDBODT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 507.04, ALogP 3.65, HBA 8, HBD 1, PSA 80.56, QED 0.44
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N(Cc3cccnc3)c3cccnc3)oc12
InChIKey: ZTASHDRXAZXCFT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.49, ALogP 4.6, HBA 8, HBD 0, PSA 94.24, QED 0.35
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)n(Cc3cccnc3)c(=O)oc12
InChIKey: BUEFNKRWVVXHRM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 2.68, HBA 7, HBD 0, PSA 87.22, QED 0.53
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-DHUJRADRSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-PGUFJCEWSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: SMGIHWYGEYMISR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.14
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-DHUJRADRSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-PGUFJCEWSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: WINRLKMXNQDAOS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 239.28, ALogP 2.52, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(NS(C)(=O)=O)cc1
InChIKey: GMHRJLKGYBNGKA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 275.33, ALogP 1.94, HBA 4, HBD 1, PSA 74.89, QED 0.93
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: QHLYHKQLBQGUHK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 253.31, ALogP 2.91, HBA 3, HBD 1, PSA 57.82, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: ANODMLLRRSJHOJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.36, ALogP 2.33, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: LIAYYMAKCKBDJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 267.33, ALogP 3.3, HBA 3, HBD 1, PSA 57.82, QED 0.92
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: BKJARJTZZXCKKA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 303.39, ALogP 2.72, HBA 4, HBD 1, PSA 74.89, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: GKDVKPGBVTYGCC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 267.33, ALogP 3.16, HBA 3, HBD 1, PSA 57.82, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: XSJZNLVVOVDASQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 303.39, ALogP 2.71, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(NS(=O)(=O)CC(F)(F)F)cc1
InChIKey: WMVKGPPFFNOKOW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.33, ALogP 2.87, HBA 4, HBD 1, PSA 74.89, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1F
InChIKey: PALDPPQXEQQEEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.35, ALogP 2.46, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1OC(F)(F)F
InChIKey: CHXLEFIMSGYBNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.36, ALogP 3.22, HBA 5, HBD 1, PSA 84.12, QED 0.87
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(NS(C)(=O)=O)c(C#N)c1
InChIKey: XWVOMJKOXKPRBH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 300.34, ALogP 1.81, HBA 5, HBD 1, PSA 98.68, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)c(F)c1
InChIKey: SWLJOQFFIVIKMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 307.35, ALogP 2.46, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(NS(C)(=O)=O)cc1F
InChIKey: UYROQEMFTDNRIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 293.32, ALogP 2.07, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)c(C(F)(F)F)c1
InChIKey: MZUYPFIOEIBRRF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.36, ALogP 3.34, HBA 4, HBD 1, PSA 74.89, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)c(C#N)c1
InChIKey: UDSOYRSGQQDUAD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.37, ALogP 2.2, HBA 5, HBD 1, PSA 98.68, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1
InChIKey: YSIQBSLZQKNAIY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor by cellular reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.34, ALogP 2.6, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)cc1F
InChIKey: LLTICORNBCFKRI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.34, ALogP 2.6, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: ZXMJRDCWSMWYNC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.44, ALogP 1.67, HBA 10, HBD 3, PSA 125.6, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: ZXMJRDCWSMWYNC-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.44, ALogP 1.67, HBA 10, HBD 3, PSA 125.6, QED 0.58
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: AQNABTLMNVINSV-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.47, ALogP 2.01, HBA 10, HBD 2, PSA 116.81, QED 0.63
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: IENLGMOXAQMNEH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: DELFIA® Assay: In vitro CHK2 kinase activity was measured in a DELFIA® assay that monitors phosphorylation of a CDC25C peptide using a specific phospho antibody. The enzyme reaction was carried out in 96-well polypropylene plates (Greiner). The reaction mix (total volume 25 μL) contained enzyme and peptide mix (15 μL) (containing CHK2, prepared in-house, 1 nM; Biotin-KKKVSRSGLYRSPSMPENLNRPR, 1 μM), ATP (30 μM, 5 μL) and either DMSO (2.5%) or test compound (5 μL) diluted to a give a range of concentrations (0-100 μM in 2.5% DMSO, final concentrations) in assay buffer (40 mM HEPES (pH 7.4), 40 mM KCl, 2 mM MgCl2, 10 mM DTT and 0.02% Tween 20). The reaction mixture was incubated for 30 minutes at room temperature and stopped by the addition of buffer (125 μL) containing 40 mM EDTA, 0.05% Tween 20, 0.1% BSA in TBS (10× concentrate, Sigma). An aliquot (100 μL) of the reaction mix was transferred to a black neutravidin-coated 96-well plate (Perbio) and incubated for 1 hour on a shaker (Titertek, Flow Laboratories) at room temperature. The plates were washed four times with wash buffer (25 mM Tris (pH 8), 150 mM NaCl and 0.1% Tween 20) (WellWash4, Thermo Life Sciences) and incubated for 1 hour as before with antibody mix (100 μL) consisting of anti-phospho CDC25C (diluted 1/4000 equivalent to 0.35 nM-1.25 nM, #9528, Cell Signalling Technology) and europium-labelled anti rabbit IgG, (0.3 μg/mL, AD0105, PerkinElmer Life Sciences) diluted in DELFIA® assay buffer (PerkinElmer Life Sciences). The plates were washed a further four times with wash buffer before the addition of enhancement solution (100 μL/well, PerkinElmer Life Sciences). The plate was read on a Victor2 1420 multi label counter (PerkinElmer Life Sciences) using a time-resolved measurement mode reading fluorescence at 615 nM.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.47, ALogP 2.22, HBA 10, HBD 1, PSA 114.01, QED 0.6
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
InChIKey: UEMHXHXGMBIAGT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.42, ALogP 1.64, HBA 10, HBD 2, PSA 122.8, QED 0.64
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
InChIKey: DNJDUXGUNICGRU-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.45, ALogP 1.98, HBA 10, HBD 1, PSA 114.01, QED 0.66
Compound (SMILES): CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: YRGAMYFKCGEVSN-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.53, ALogP 2.94, HBA 10, HBD 1, PSA 104.78, QED 0.55
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
InChIKey: YKAGGFFRPFADFJ-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.43, ALogP 1.64, HBA 10, HBD 2, PSA 125.29, QED 0.65
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
InChIKey: RPKFIDRFOABFMW-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.39, ALogP 1.06, HBA 10, HBD 3, PSA 134.08, QED 0.63
Compound (SMILES): O=C1NC(O)CNc2nc[nH]c21
InChIKey: HCLYCONTUAROEE-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of guanase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 168.16, ALogP -1.12, HBA 4, HBD 4, PSA 90.04, QED 0.39
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: BIDQVOKHLFEVMT-AZBSGOJNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 809.98, ALogP 4.31, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: RWMPLRLPTAINLR-OFPQYJPJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 819.98, ALogP 4.53, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: MWVCOSKHVKYOCV-OLKHSJSESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 834, ALogP 4.92, HBA 11, HBD 3, PSA 191.56, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1CCCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DMHDFSSOXNVSGH-GSEJLOGTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 848.03, ALogP 5.31, HBA 11, HBD 3, PSA 191.56, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@@]1(C)C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OWSMICPTINRUKP-GIUGWCGRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 834, ALogP 4.92, HBA 11, HBD 3, PSA 191.56, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC(CCCc3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: GWHAYGBTKMWEDP-VJSYKJSMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 821.99, ALogP 4.45, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1COC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KVJXHBSWSKTCIN-OSLUHPHHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 835.98, ALogP 3.77, HBA 12, HBD 3, PSA 200.79, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OC1CCC1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OWCDORNNSDXKTD-FZDKJWEBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 805.95, ALogP 4.14, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@H]1C[C@H](C/C=C/c3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: SAFCWFUVDASITC-YHYVXZLGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 805.95, ALogP 4.14, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: RKXAXJJYZWSYOP-WLYJSVRDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 821.99, ALogP 4.48, HBA 11, HBD 3, PSA 191.56, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N(C)[C@@H]1CCC[C@H]1C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: AMHREMDNJWVSKV-RCQYCLOESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 833.02, ALogP 4.45, HBA 10, HBD 3, PSA 185.57, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DOPFAJXYFJSQLF-KCUPYEQPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 834.99, ALogP 3.44, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DOPFAJXYFJSQLF-OJCNQGKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 834.99, ALogP 3.44, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC[C@@H](C1)OCCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LWPMFURSCCPHJU-IJEHQDPESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 851.04, ALogP 3.75, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCO[C@H](CCCCc3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: LJPHUUAAUHAMGF-HZDNHHAGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 851.04, ALogP 3.75, HBA 11, HBD 3, PSA 194.8, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: DIXUBOKOVNHCON-VLCUGVTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 877.07, ALogP 4.61, HBA 11, HBD 3, PSA 194.8, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: VZVDPMKXCRVDCZ-XOEBWBLLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 849.02, ALogP 3.83, HBA 11, HBD 3, PSA 194.8, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(OCC)(CCCCc3cc4c(cc(OCC)nc4cc3OC)O2)C1)C(=O)NS(=O)(=O)C1CC1
InChIKey: NVQVBMCNJWRJDK-RNNVGSBUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 851.04, ALogP 3.75, HBA 11, HBD 3, PSA 194.8, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: XYPHLGHQUSHJJC-HZKQVPLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 803.98, ALogP 4.91, HBA 10, HBD 3, PSA 182.33, QED 0.31
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1COC[C@H]1CCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: BWVKIFXNVRCJTL-BMOQNZFVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 805.95, ALogP 3.76, HBA 11, HBD 3, PSA 191.56, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: HDWIOVGJBLMAHV-GQGOJWALSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 804.97, ALogP 3.43, HBA 10, HBD 3, PSA 185.57, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCCCCc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YXTMRVYVGOSPFS-VOYJSPBMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 806.98, ALogP 3.35, HBA 10, HBD 3, PSA 185.57, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: WQSVAGOHZLUGGP-AVCDYGDRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 833.02, ALogP 4.21, HBA 10, HBD 3, PSA 185.57, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YBOIHIZQJVYWPZ-OXDVNAOLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 790.94, ALogP 3.04, HBA 10, HBD 3, PSA 185.57, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIKey: HEVXIAMRBRLSEJ-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.33, ALogP 2.88, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CC1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BIXTXZXWPUQSJC-HWKANZROSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.33, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: SXFYVDPKNPGHKJ-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 245.28, ALogP 2.05, HBA 3, HBD 0, PSA 38.77, QED 0.75