lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cccc(Cl)c1O
InChIKey: NHBIVBGGLXHJER-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.83, ALogP 4.61, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1O
InChIKey: GPNKOXAQPYKZMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 351.83, ALogP 4.61, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cc(Cl)ccc1O
InChIKey: OZIYOEBZINSDRE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.83, ALogP 4.61, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cc(Cl)cc(Cl)c1O
InChIKey: CTTAAZIWVIHIMJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.28, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cc(Br)ccc1O
InChIKey: RXFWHXLSPHGKRE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.28, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cccc(F)c1O
InChIKey: GKXJWOUPOLWEAE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 335.38, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(F)c(F)c1O
InChIKey: BPKBNAOZMLWHGV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.23, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): Cc1ccc(O)c(C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: YLWOWYVAUNHNBT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 331.42, ALogP 4.26, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: YPIZNXAHLXQCLG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.41, ALogP 3.96, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc(O)c(C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: LRKDLTXLGLLNMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 347.41, ALogP 3.96, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cccc(CO)c1O
InChIKey: KMNKCDAQFRRPHP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(CO)cc1O
InChIKey: ZXBCYTWRDQAKLA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 347.41, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cc(CO)ccc1O
InChIKey: BYNNMAMUEQTHAX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.41, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=Cc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: FHMTWLMVEPPUHE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 345.4, ALogP 3.77, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIKey: FJNCHTYGSVVUGW-HJOGWXRNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to HER2 extracellular domain (unknown origin) by SPR assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 518.62, ALogP 1.79, HBA 5, HBD 7, PSA 183.42, QED 0.1
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2
InChIKey: DLMNFMQRIXCIAK-GFDPPHBOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 515.7, ALogP 1.69, HBA 8, HBD 4, PSA 133.83, QED 0.25
Compound (SMILES): CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIKey: IOHKAMWLDHLUSD-UNAVEXOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIKey: BPYUUPVZXFNESA-HXDCCMETSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CN1CCOc2cc(/C=C3\SC(=O)NC3=O)ccc21
InChIKey: MWSKRXUXYVQQPP-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.32, ALogP 1.84, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: KWDKVVZOYYHCRG-FRKPEAEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.9, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1cc(Oc2ccccc2C)c2[nH]c(N3CCOCC3)cc(=O)c2c1
InChIKey: STJRWYLHJNKJBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.42, ALogP 3.77, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: BWCHMAXKQWYVNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.43, ALogP 5.34, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GJEIGDFMFRYVLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
InChIKey: MQMKRQLTIWPEDM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 4.49, HBA 8, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: PZBCKZWLPGJMAO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: BMMXYEBLEBULND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: PIK3alpha Activity Assay: 1. Preparation of test reagents{circle around (1)} 1x kinase buffer (50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT);{circle around (2)} 4x kinase solution (added PI3K a kinase to 1x kinase buffer to provide 4x kinase solution with a final concentration of 1.65 nM);{circle around (3)} 2x substrate solution (added the substrates of PIP2 and ATP into 1x kinase buffer to provide 2x substrate solution with PIP2 final concentration of 50 uM and ATP final concentration of 25 uM);{circle around (4)} 4x test substance solutions (100x test substance solutions with different concentration gradients were prepared using 100% DMSO, and diluted 25-fold with 1x kinase buffer to give 4x test substance solutions with different concentration gradients);{circle around (5)} Invitrogen's activity test kit with the test solution was kept stand to room temperature. 2. 2.5 uL of 4x test solution was added to a 384-well plate in parallel; 3. added 2.54 uL of 4x kinase solution and incubated for 10 min; 4. then added 5 uL of 2x solutions of PIP2 and ATP substrates and incubated for 1 h at room temperature; 5. finally, added 10 uL of test solution to quench the reaction, and read after 15 min; 6. IC50 value was obtained via curve fitting. Inhibition rate (%)=(sample value-minimum)/(maximum-minimum)x100.
Measurement: IC50 = 41.91 nM (pChEMBL 7.380000114440918)
Descriptors: MW 534.54, ALogP 4.38, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): COc1ccc(C2=CC3C(C)=NC(N)=NC3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1
InChIKey: ZYJHGGZORZZVEJ-OQJVAOMSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 427.51, ALogP 1.37, HBA 8, HBD 2, PSA 122.63, QED 0.71
Compound (SMILES): N=C(N)NCCCC(NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)[O-]
InChIKey: SVNJBEMPMKWDCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 852.86, ALogP -2.87, HBA 14, HBD 9, PSA 341.7, QED 0.02
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: HBPXWEPKNBHKAX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.54, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)[nH]n2)c(O)c1C
InChIKey: QLXWLYOBRNPVNZ-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1-dependent cell adhesion in human SMC after 4 hrs by toluidine blue staining based microtiter plate reader analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.58, ALogP 4.07, HBA 5, HBD 3, PSA 115.39, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(O)c1C
InChIKey: RFJCVIPSRYHEPH-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1-dependent cell adhesion in human SMC after 4 hrs by toluidine blue staining based microtiter plate reader analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 454.55, ALogP 3.83, HBA 5, HBD 3, PSA 115.39, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: MOGVORJDAHDGBV-GTTJADIHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1396.59
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: QTFPYQNOTAGOGQ-WBHKFRPCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1499.8
Compound (SMILES): CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: KGLOEUYWNJLLKF-XZOOPJDLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1377.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: DXGQXRCLUBMDCZ-YXTGJPTOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1452.7
Compound (SMILES): CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: NEDGSOBGOBZWSZ-AVVBXYNESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1416.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: PPIIJUADRVZWIH-CPZVBFNDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1276.5
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: MHVHZGCFYPNWOB-ZRRDKFOQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1486.76
Compound (SMILES): CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: VMYSDDDWNTUNLA-ZUPOFGHESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1502.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
InChIKey: OCDNBXLOIRPJBB-FRJDTMARSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1335.62
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HCYDFWBZDUYDDO-SXLJOGTRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1238.41
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DZKYPGWZOFNJJM-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 486.06, ALogP 6.81, HBA 4, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: POXYETRFHYMEPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.09, ALogP 6.87, HBA 5, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: XBWZPGIPCVKOTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 476.02, ALogP 5.33, HBA 6, HBD 0, PSA 55.95, QED 0.39
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIKey: AHVNWELDVAWIPM-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.09, ALogP 6.11, HBA 6, HBD 0, PSA 47.36, QED 0.3
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1
InChIKey: CECBMNBUQKXZCK-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 509.08, ALogP 5.51, HBA 7, HBD 0, PSA 60.25, QED 0.33
Compound (SMILES): COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1
InChIKey: QBRXHISRKBRKBK-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.02, ALogP 4.57, HBA 7, HBD 0, PSA 65.18, QED 0.38
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: PLNVEKRGBWVHLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 4.82, HBA 6, HBD 0, PSA 55.95, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: HCSXSWRMEADLCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 466.59, ALogP 4.55, HBA 7, HBD 0, PSA 79.74, QED 0.43
Compound (SMILES): COC(=O)CCNC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: QFYRVNOJLXNCNA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.67, ALogP 2.91, HBA 9, HBD 2, PSA 140.76, QED 0.41
Compound (SMILES): O=C(O)CCNC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: RAFLSTZWHDRWED-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.64, ALogP 2.82, HBA 8, HBD 3, PSA 151.76, QED 0.4
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(C)C
InChIKey: PEEPVOMHKIKNPL-YANBTOMASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 577.73, ALogP 3.55, HBA 9, HBD 2, PSA 140.76, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(=O)O
InChIKey: QYBRLCGXOGUNHW-IAXKEJLGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 563.7, ALogP 3.46, HBA 8, HBD 3, PSA 151.76, QED 0.38
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: UNGVXJUIJVUEEB-WCSIJFPASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 591.75, ALogP 3.94, HBA 9, HBD 2, PSA 140.76, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1)C(=O)O
InChIKey: RATOMVVDPBHZNY-KEKNWZKVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.73, ALogP 3.85, HBA 8, HBD 3, PSA 151.76, QED 0.34
Compound (SMILES): CCOC(=O)CCCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: JGDYMYUBVOQLSG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 601.75, ALogP 4.22, HBA 11, HBD 1, PSA 142.37, QED 0.28
Compound (SMILES): CCOC(=O)CCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: LNAURVYLZBFRGI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 587.72, ALogP 3.83, HBA 11, HBD 1, PSA 142.37, QED 0.31
Compound (SMILES): O=C(O)CCn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: GPNNPPMAYKTUJO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 559.67, ALogP 3.35, HBA 10, HBD 2, PSA 153.37, QED 0.36
Compound (SMILES): CCOC(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: JMCSBIXETQDXJH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.7, ALogP 3.44, HBA 11, HBD 1, PSA 142.37, QED 0.34
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: HSKQYGJEADNIOR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.69, ALogP 2.62, HBA 10, HBD 2, PSA 145.17, QED 0.39
Compound (SMILES): CCNC(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: OAHNTFNXUJGHHR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.71, ALogP 3.01, HBA 10, HBD 2, PSA 145.17, QED 0.36
Compound (SMILES): O=C(Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1)NC1CC1
InChIKey: GKHOYEPUXSRJOP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.72, ALogP 3.16, HBA 10, HBD 2, PSA 145.17, QED 0.35
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: QRXACDCVUOYEJO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 572.71, ALogP 2.96, HBA 10, HBD 1, PSA 136.38, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Cn1cc(-c2cnc(NC(=O)C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)nn1
InChIKey: CFKLCIKCCQVLAI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 600.77, ALogP 3.75, HBA 10, HBD 1, PSA 136.38, QED 0.33
Compound (SMILES): CN1CCN(C(=O)Cn2cc(-c3cnc(NC(=O)C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)s3)nn2)CC1
InChIKey: CFTZGWZDRYJKAS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 627.79, ALogP 2.65, HBA 11, HBD 1, PSA 139.62, QED 0.36
Compound (SMILES): O=C(Nc1ncc(-c2cn(CC(=O)N3CCOCC3)nn2)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: OFFQHYDKVGOINK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 614.75, ALogP 2.74, HBA 11, HBD 1, PSA 145.61, QED 0.36
Compound (SMILES): O=C(Nc1ncc(-c2cn(CCOCc3ccccc3)nn2)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: BUOAGZLXFILYMK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.79, ALogP 5.09, HBA 10, HBD 1, PSA 125.3, QED 0.2
Compound (SMILES): O=C(Nc1ncc(-c2cn(CCO)nn2)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: CGDJOWCIDUPLCY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.66, ALogP 2.87, HBA 10, HBD 2, PSA 136.3, QED 0.41
Compound (SMILES): O=C(Nc1ncc(-c2cn(CCO)nn2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: CGDJOWCIDUPLCY-HXUWFJFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectrophotometry
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.66, ALogP 2.87, HBA 10, HBD 2, PSA 136.3, QED 0.41
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: NQIJLFZZDPJFDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and the value ranges from 245 to 736
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.54, ALogP 0.74, HBA 7, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: PTXAVSOTUORSIY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.69, ALogP 6.79, HBA 2, HBD 1, PSA 15.27, QED 0.32
Compound (SMILES): Cl.Cl.Cl.N[C@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: IDRPBYLDDBGUGX-PEPFUBAYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125]iodoMLA from alpha-7 nAChR
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: JZTGRUQYXHMXTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 499.7, ALogP 6.06, HBA 5, HBD 1, PSA 46.62, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: YOWGZBFRTIIBGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 513.73, ALogP 6.45, HBA 5, HBD 1, PSA 46.62, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UFDBSHIFTNZQFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 534.14, ALogP 6.71, HBA 5, HBD 1, PSA 46.62, QED 0.35
Compound (SMILES): Cl.Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOVYLSSMDVDIW-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(O)c4)nn3)C[C@@H]2C1.Cl.Cl
InChIKey: UAVGLVRLHVEELC-DUFSSLHGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cl.Cl
InChIKey: FELSGZZDNMNXNR-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BGJVPBPQSZWVBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 661.29, ALogP 9.42, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): CN(C)c1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl.Cl
InChIKey: SCMLPJOWRTWWKI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 511.71, ALogP 6.26, HBA 5, HBD 2, PSA 63.65, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccn2)n1C.Cl.Cl.Cl.Cl
InChIKey: VJCXQFZISDAORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: FEKAMFXMECEZJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.75, ALogP 8, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C1)C(=O)N1Cc2ccccc2C1
InChIKey: LYBOUZJWKRRWRW-WLOLSGMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.56, ALogP 2.98, HBA 4, HBD 1, PSA 86.95, QED 0.54
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: HRGBVOFKNBMGHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.97, ALogP 4.2, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-RMRYJAPISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCCC(n2ccc3ccc(NC(=N)c4ccco4)cc32)CC1.Cl.Cl
InChIKey: RTVCWASMMUTEPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: SVHKSIZLWYJLIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 535.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: XTSFEGRXKJJJDQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: LYRJLGBBEXHUOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: WBMLOPUGTHXLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 653.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl
InChIKey: LQEYFGIPMXEKNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: UOPQXQMOOIJXPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1.Cl.Cl.Cl
InChIKey: OIEOPYYQLYJREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: YHODSIBRMIUXTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZXKNWRZGVWCZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 537.71, ALogP 5.42, HBA 6, HBD 1, PSA 62.63, QED 0.29
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3ccco3)ccc21.Cl.Cl
InChIKey: HZYGTFJRHKYUOB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.44, ALogP 4.16, HBA 4, HBD 2, PSA 57.19, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: RBWRWRUMXOYJKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.53, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: JNJFGMMXZQTTEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2741 nM (pChEMBL 5.559999942779541)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: NUTMGKBJAOIBHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CN(C)CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: HFZSRJOPAKZLBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.44, ALogP 3.3, HBA 4, HBD 1, PSA 46.55, QED 0.58
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: OVIIPPCBZKDAAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1C1CCCC1.Cl.Cl.Cl.Cl
InChIKey: ZHOMTXVBUKNSDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.47, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.58