lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(OCC(=O)c2ccccc2)=NS(=O)(=O)O1
InChIKey: OXMJYOFQUURVNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.29, ALogP 1.46, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: GPFJEIGENNWDHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1.Cl
InChIKey: SKNNHBJXLUMONV-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.49, ALogP 4.32, HBA 6, HBD 2, PSA 77.15, QED 0.34
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.4, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: KYUVHMJSNAFPKK-ODLFYWEKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 416.44, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: LFKPJUFFMOTFRX-ODLFYWEKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
InChIKey: HYDSSXBBNYALNP-UQQQWYQISA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 584.68, ALogP 3.93, HBA 6, HBD 5, PSA 144.66, QED 0.18
Compound (SMILES): O=C1Nc2cc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: JHVBIUJTSAGFKH-BKUYFWCQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 440.43, ALogP 4.05, HBA 4, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using 3-Cyano-7-ethoxycoumarin substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: OUIWTRAQIYSDCC-HKBOAZHASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.62, ALogP 2.16, HBA 8, HBD 2, PSA 151.26, QED 0.43
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc([C@H]3C[C@@H]3COC)nc(-c3ccccc3)n2)CC1
InChIKey: JYWHVURROUEYNL-VJBWXMMDSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 581.67, ALogP 2.94, HBA 8, HBD 2, PSA 151.26, QED 0.34
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIKey: GXDZAKJWAROMED-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4384 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.5, ALogP 4.1, HBA 4, HBD 1, PSA 40.51, QED 0.72
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIKey: RSOSLJOUUQFJTO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 17810 nM (pChEMBL 4.75)
Descriptors: MW 371.48, ALogP 4.65, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: TZRZFGDEZLWZQT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 398.47, ALogP 3.91, HBA 5, HBD 1, PSA 70.29, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC(F)(F)F)ccc2-n2cccc23)cc1
InChIKey: XURUWTMQUSVZTG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.44, ALogP 4.8, HBA 5, HBD 1, PSA 70.29, QED 0.61
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1
InChIKey: IFZNYDPKBDZQOV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4871 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.44, ALogP 4.92, HBA 4, HBD 1, PSA 61.06, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(Cl)ccc2-n2cccc23)cc1
InChIKey: GVMZTZRNFWLQBF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 8289 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.89, ALogP 4.56, HBA 4, HBD 1, PSA 61.06, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(F)cc2-n2cccc23)cc1
InChIKey: FEXHXWRNUZRBAW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9291 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.43, ALogP 4.05, HBA 4, HBD 1, PSA 61.06, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)cc1
InChIKey: AIEVKOCLFIDVGB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 8144 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.89, ALogP 4.56, HBA 4, HBD 1, PSA 61.06, QED 0.65
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(Br)cc2-n2cccc23)cc1
InChIKey: OPJWBGURYRRFOL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9174 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.34, ALogP 4.67, HBA 4, HBD 1, PSA 61.06, QED 0.59
Compound (SMILES): O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4ccccc4)C3)cnc2N1
InChIKey: HNGPQMJMLWSXHM-RMKNXTFCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Fluorescence Based Assay: Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S. aureus is prepared and purified using standard methods for recombinant protein expression after cloning of the gene in a prokaryotic expression vector.The biochemical activity of the FabI enzyme is assessed using the following method.The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM NaCl.The following components are added in a white polystyrene Costar plate (Ref 3912) up to a final volume of 55.5 uL: 1.5 uL DMSO or inhibitor dissolved in DMSO and 54 uL of a FabI/NADPH/NADP+ mixture in AB. After 60 min of pre-incubation at room temperature, the reaction is started by addition of 5 uL of trans-2-octenoyl N-acetylcysteamine thioester (t-o-NAC) to a final volume of 60.5 uL.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.42, ALogP 2.41, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(C)c3)CC1)c1cccn1-2
InChIKey: HNEFBEDRUBCBPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 7172 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.48, ALogP 4.35, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(Cl)c3)CC1)c1cccn1-2
InChIKey: YPHWAPBSPXUFOR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4418 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.9, ALogP 4.7, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cccc(C#N)c3)CC1)c1cccn1-2
InChIKey: MZAQJHDDZQLINS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 9716 nM (pChEMBL 5.010000228881836)
Descriptors: MW 398.47, ALogP 3.91, HBA 5, HBD 1, PSA 70.29, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)OCc3ccccc3)CC1)c1cccn1-2
InChIKey: MZPRXOBVFQASBN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 6882 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.48, ALogP 4.54, HBA 5, HBD 1, PSA 55.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3ccccc3)CC1)c1cccn1-2
InChIKey: ODIAQAJCRITKNJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.47, ALogP 4.4, HBA 4, HBD 1, PSA 29.43, QED 0.75
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: QUVOXAQMOWHLAL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4577 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.48, ALogP 4.27, HBA 5, HBD 1, PSA 53.22, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(Cc3cccc(C#N)c3)CC1)c1cccn1-2
InChIKey: JVDZSUFDTNLDRV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 12875 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.48, ALogP 4.27, HBA 5, HBD 1, PSA 53.22, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)Nc3ccc(C#N)cc3)CC1)c1cccn1-2
InChIKey: IRNOMRBUIIXRDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.48, ALogP 4.31, HBA 5, HBD 2, PSA 82.32, QED 0.66
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccccc3OC)CC1)c1cccn1-2
InChIKey: MFKQUSDXSZFIBR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4891 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccccc3Br)CC1)c1cccn1-2
InChIKey: DYAKEYAYGSFEFE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 7601 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.35, ALogP 4.81, HBA 4, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)c1
InChIKey: GYSNJAGOGHTHSY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)cc1
InChIKey: HLFHSIACIXFZGW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 8033 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.48, ALogP 4.05, HBA 5, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C)cc3)CC1)c1cccn1-2
InChIKey: MHLRCMFPPMHTPN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 6943 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.48, ALogP 4.35, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(Cl)cc3)CC1)c1cccn1-2
InChIKey: QWIKRSBEQWYICN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.9, ALogP 4.7, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)cc3)CC1)c1cccn1-2
InChIKey: AVOALNAAWZWOQC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.53, ALogP 4.11, HBA 5, HBD 1, PSA 49.74, QED 0.7
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C#N)c(OC)c3)CC1)c1cccn1-2
InChIKey: NPVSPCROJQFODK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 428.49, ALogP 3.92, HBA 6, HBD 1, PSA 79.52, QED 0.68
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(Cl)c3)CC1)c1cccn1-2
InChIKey: RHNQUMXARXOPCS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.97, ALogP 4.76, HBA 5, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(Cl)c3)CC1)c1cccn1-2
InChIKey: TZVKLOBAQHLBCP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.93, ALogP 4.7, HBA 5, HBD 1, PSA 55.73, QED 0.64
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: CSGMIVCOTWOCPC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(OC)c3)CC1)c1cccn1-2
InChIKey: JXHPNJOQWHIFAF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3cc(C)cc(C)c3)CC1)c1cccn1-2
InChIKey: ZCNYUKXXGYHXIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay
Measurement: IC50 = 8092 nM (pChEMBL 5.090000152587891)
Descriptors: MW 401.51, ALogP 4.66, HBA 4, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Nc1cccc(C(=O)O)n1
InChIKey: NMCKJFCJIHCHIS-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)ccn1
InChIKey: QMKZZQPPJRWDED-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(Cl)c4)c3)nn2)c1
InChIKey: STDVZMOMUVKWBR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 450.88, ALogP 4.56, HBA 7, HBD 2, PSA 98.5, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
InChIKey: NAEAGLUMQZLQJC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.47, ALogP 3.7, HBA 9, HBD 2, PSA 124.8, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O
InChIKey: DEPNDBFGYSQTGT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 560.38, ALogP 6.95, HBA 5, HBD 2, PSA 80.04, QED 0.27
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(F)cc1
InChIKey: XGDSSFHFTNABSE-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cn2ccccc2n1
InChIKey: GVJCGWLQVQHHKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.49, ALogP 2.67, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: KDYAMWXNWWOJBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1
InChIKey: NOUYXTFEXJHBRE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIKey: UDOZPIGWNKAYKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.49, ALogP 3.69, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): N#Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)c1
InChIKey: ZGQPGQJTWRUHLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.5, ALogP 3.56, HBA 6, HBD 1, PSA 76.67, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(C)(C)C)c1
InChIKey: QZCUWLCSQMYXFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 489.71, ALogP 5.26, HBA 5, HBD 1, PSA 52.88, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: OWKWAFZWCZQWNM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: SJNLUIGGLBDGFM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.54, ALogP 4.23, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1)c1cn2ccccc2n1
InChIKey: HZTKYJRCVZENNH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 496.54, ALogP 4.23, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1cn2ccccc2n1
InChIKey: NWVMEGNJSPJMDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.99, ALogP 3.87, HBA 6, HBD 1, PSA 65.77, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc3ccccc3n2)CC1)c1cn2ccccc2n1
InChIKey: BWWHZGYOJOBIMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: HISGEOZMKTZBBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.53, ALogP 2.61, HBA 7, HBD 1, PSA 78.66, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c2ccccc2n1
InChIKey: FQJVIZLZSFQUTO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.64, ALogP 3.91, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: YPTOQNVZDNOBJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.49, ALogP 2.78, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(F)(F)F)n1
InChIKey: BHMLBWLDIQFCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.49, ALogP 2.78, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(C)(C)C)n1
InChIKey: MQWDTDMXDZXQGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.6, ALogP 3.06, HBA 7, HBD 1, PSA 78.66, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(C)(C)C)n1
InChIKey: HWNDEDIZZJRHGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.6, ALogP 3.06, HBA 7, HBD 1, PSA 78.66, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(C)(C)C)n1
InChIKey: BSVRQWRWWJQETN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.68, ALogP 4.05, HBA 7, HBD 1, PSA 78.66, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)n1
InChIKey: QSQIAXNZWRLSSO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 475.64, ALogP 3.63, HBA 7, HBD 1, PSA 78.66, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: BNYKYKBRFUPQSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 502.59, ALogP 4.61, HBA 5, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: GZSHNIANTLMMJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.57, ALogP 4, HBA 6, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4cccnc4s3)CC2)cc(C(F)(F)F)n1
InChIKey: NOWHSPBMDLMCKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.63, ALogP 4.73, HBA 7, HBD 1, PSA 74.25, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: RJRFHPUWQFNLFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VCZAICHKRVTUHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.01, ALogP 3.82, HBA 8, HBD 1, PSA 91.55, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1
InChIKey: IVVUETVVMPRMEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 535.64, ALogP 4.32, HBA 8, HBD 2, PSA 100.27, QED 0.43
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIKey: DKBPQSXNYNGHQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 559.68, ALogP 4.67, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: HNMLEEQDOJHSLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 90.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.47, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): COc1cc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1Cl
InChIKey: QZTDTBNGPBWPRP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 518.88, ALogP 5.58, HBA 7, HBD 2, PSA 98.5, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
InChIKey: GGJCZPLBRALOLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 481.43, ALogP 4.87, HBA 6, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): COC(=O)c1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
InChIKey: FLDLNYXMGZXDNZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.42, ALogP 4.7, HBA 7, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
InChIKey: UVYNECUSQBZMSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: GDJCEVNDAZNLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 142.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: PAUUUEWXSGQDRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4.955 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 4.07, HBA 5, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: QYRYFILGDDFGJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3
InChIKey: MIPWRXSZLNVAKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 200.91 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.46, ALogP 3.54, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1Cc1ccccc1-2
InChIKey: VKOZVVGTANTLFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 226.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1Cc1ccccc1-2
InChIKey: FNPVIOSBFNALDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 453.94 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.4, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: MIQVJQGPYICMPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 216.77 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1ccccc1-3
InChIKey: VCKXKSQVWHZQHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 669.88 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WGNYJTRBJZWNOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 625.17 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.54, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WYDAWNYRRQAAEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2437.81 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.43, ALogP 3.29, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: PFYRGBJRPBPVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 534.56 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: XSSSDRLEDOFMQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 53.46 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.55, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: ILRYAGJOBSWSSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 528.45 nM (pChEMBL 6.28000020980835)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCc1ccccc1-3
InChIKey: GLVFHGWUKQPBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 4178.3 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.52, ALogP 4.12, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: SRUBEYBHGYYIOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1188.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.57, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: YGMTUJWKFDIKGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 386.46, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.49
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: FFIZZPFJAXHTDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCC2
InChIKey: LXPSFEADEMEYEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50.23 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: DWOXBDXTFVOWJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.42, ALogP 2.45, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2
InChIKey: NAWSEIOAWKWGFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 866.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.47, ALogP 3.17, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCC2
InChIKey: JURKPKKPJKIBGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1901.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.36, ALogP 2.01, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCC2
InChIKey: SWZRIMBMJKPHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCC2
InChIKey: ZYVJJXKJIKGMMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 58.48 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCC2
InChIKey: RXRWWFXXATZQFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 209.41 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: DNOBRQKRZLULQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCC2
InChIKey: OHYQAMLTLFYMHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 722.77 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.5, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCC2
InChIKey: NOIILUZHCRLIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4236.43 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.38, ALogP 2.4, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCCC2
InChIKey: DYDMQTJZQBAGEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCCC2
InChIKey: UHHRCQCMWYTYSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 39.17 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.51, ALogP 3.77, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCCC2
InChIKey: CPAVPSHQFQQOQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 294.44 nM (pChEMBL 6.53000020980835)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: KNXGHTSSGIZTSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCCC2
InChIKey: GIAHRJPZCNIJBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 653.13 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.53, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCCC2
InChIKey: IEJALPDEEYDFTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 3953.67 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 2.79, HBA 6, HBD 0, PSA 61.94, QED 0.67