lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) pre-incubated with enzyme
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFR-alpha (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 548.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin)
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR in presence of GTP by radioligand binding assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in yeast microsomal membranes using dibenzylfluorescein as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88587
Assay: Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Agonist activity at mouse SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641F mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Binding affinity to human recombinant WNT3A by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1664.45
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-YNMZEGNTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.Cl
InChIKey: UJONHAQOJCHCJU-BRMBYNPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIKey: GAWXPLJRMGISPF-AAYBCKPTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.7, ALogP 5.3, HBA 8, HBD 1, PSA 104.67, QED 0.21
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 643.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity to CHK1 (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2467 nM (pChEMBL 5.610000133514404)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 158489.32 nM (pChEMBL 3.799999952316284)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641H mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to human recombinant Shh by surface plasmon resonance assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1664.45
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1.Cl
InChIKey: QLKVYUYEIZLSOY-QAJMXTGNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) pre-incubated with enzyme
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 754.73, ALogP 4.66, HBA 9, HBD 2, PSA 124.9, QED 0.2
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt-3 (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641N mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of CASP8 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Bone morphogenetic protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P22004
Assay: Binding affinity to human recombinant BMP6 by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1664.45
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase domain (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding affinity to ARG (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641S mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IEPXYQHHKOIABT-KCMCRQLSSA-E
Target: Bone morphogenetic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12643
Assay: Binding affinity to human recombinant BMP2 by surface plasmon resonance assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1664.45
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-KIT (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 Y641C mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human ErbB4 using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to FMS (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to PYK2 (unknown origin)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by EROD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1 (unknown origin)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPH-A2 (unknown origin) using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding affinity to PHKgamma2 (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Nc1ncnc2scc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)c12
InChIKey: BYSPSKYBWHPEJW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R (unknown origin) expressed in baculovirus expression system using poly (4 Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 5.35, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Binding affinity to VEGFR1 (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Binding affinity to FYN (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using SAM as substrate incubated for 1 hr by microplate luminescence based HMT assay
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding affinity to VEGFR3 (unknown origin)
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 methyltransferase activity (unknown origin) using 3H-SAM as substrate incubated for 30 mins by Microscint-O scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin)
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18830 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)O
InChIKey: RTKDBIDPGKCZJS-KPZWWZAWSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.32, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: IWKKRNUVSHNOBS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.54, ALogP 3.31, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: WDWFTZSOSPERQG-JKLZSTNZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 509.54, ALogP 2.28, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIKey: BYJQXYIPKVANMQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.37, ALogP 0.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WMCQOHMAZRGKAL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): c1ncc(-c2nnn3c2CCCC3)cc1OC[C@@H]1CCN1
InChIKey: BCOXOAZXKYUVMZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatadine from rat alpha3beta4 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 285.35, ALogP 1.42, HBA 6, HBD 1, PSA 64.86, QED 0.92
Compound (SMILES): CCCN(CCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: BKOZTEJUHNEVPU-KQQUZDAGSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: LPDKQEPRDJFFLZ-FIFLTTCUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.44, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CC1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: ULFXKGMWUZEZPT-ZUVMSYQZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.37, ALogP 3.24, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N(CC(F)(F)F)CC(F)(F)F
InChIKey: YJRAKWMPTOTBPI-ZPUQHVIOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.27, ALogP 3.94, HBA 3, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WKJZYNVZBOIMRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.41, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65