lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1
InChIKey: YBPIBGNBHHGLEB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 467.49, ALogP 3.5, HBA 9, HBD 2, PSA 132.29, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SQNFGAWWNIPHLE-WBIOMSNFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2A expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.73, ALogP 5.34, HBA 5, HBD 2, PSA 53.96, QED 0.39
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: JDIZUWGLJSYCHD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine the inhibition constants (Ki) of Examples 1-508, compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 1.5 nM JAK1, 0.2 nM purified JAK2 or 1 nM purified TYK2 enzyme, 100 mM Hepes pH7.2, 0.015% Brij-35, 1.5 uM peptide substrate, 25 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22Â° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM.
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1
InChIKey: LKNYWEOBQHMSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK3 Inhibition Assay: To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 5 nM purified JAK3 enzyme, 100 mM Hepes pH7.2, 0.015% Brij-35, 1.5 uM peptide substrate, 5 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model (Morrison, J. F., Biochim. Biophys. Acta. 185:269-296 (1969); William, J. W. and Morrison, J. F., Meth. Enzymol., 63:437-467 (1979)).
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 361.41, ALogP 2.58, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: NNGCTIVKZKXWGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.25, ALogP 3.27, HBA 7, HBD 2, PSA 103.13, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1
InChIKey: VCZAFUUQQIEMKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.8, ALogP 2.71, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: LDWAKTDSZSERFS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at human S1P4R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.15, ALogP 5.52, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ATULJSMRIAVHMJ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.43, ALogP 3.27, HBA 7, HBD 2, PSA 98.51, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ZDKWIWBHZBARRN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 2.04, HBA 5, HBD 1, PSA 60.18, QED 0.89
Compound (SMILES): FC(F)(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: PUCADISPXQCOJH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.31, ALogP 2.97, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-CKAXPNCZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 1.5, HBA 8, HBD 1, PSA 101.82, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: HFDJAPMETZJFMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(-c4ccccc4)cc23)cc1
InChIKey: AZFUYVNWRUXRLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminally GST-tagged EGFR L858R/T790M/C797S triple mutant expressed in baculovirus in Sf9 insect cells preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.49, ALogP 7.09, HBA 2, HBD 2, PSA 57.36, QED 0.31
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: FJIIZNKTKISOBM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O
InChIKey: FRVRBHNCPAKNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.99, ALogP 4.35, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIKey: XRDVQWJPAZZLKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.45, ALogP 2.5, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIKey: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
InChIKey: UIWAHXLXRURYJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIKey: OEZYKWLLDKHTRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DMXTVXWEGNJBRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: BQAVZGJJQFJSMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.45, ALogP 5.08, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: TXZPMHLMPKIUGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of PACE4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1051.39
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1
InChIKey: SZQOXFDYAUHBOI-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): Cc1ncoc1C(=O)N1CC2CNCC2C1
InChIKey: ILRKKMGSYJDPCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 221.26, ALogP 0.27, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1CC2CNCC2C1
InChIKey: OBNXTCCIBTVPPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N1CC2CNCC2C1
InChIKey: KPURMDWMUNJNJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC2C1
InChIKey: FPPMNAOECAYTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 216.28, ALogP 0.98, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC3C2)cc1
InChIKey: LMURERRHDMDFGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 246.31, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CC2CNCC2C1
InChIKey: OWQGYUFKEMELBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC(C2)C1
InChIKey: BNXKZZZGHZDNKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1
InChIKey: QVUMHMHDZSGOQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 260.34, ALogP 1.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CC2CNC(C2)C1
InChIKey: SXXVFTHHNPFWFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 217.27, ALogP 0.52, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC2C1
InChIKey: YRJXIUNIRVSCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC2C1
InChIKey: PLQXXAVXCSTSDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC2C1
InChIKey: WXFJHDPNAFRAND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC2C1
InChIKey: HLOGNWFNJMJTFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC2C1
InChIKey: XXKYVKOMLITFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC2C1
InChIKey: NMIYWOZAHQVTIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: HSPGCGUPFQHASA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
InChIKey: FEXICIZLMMJVEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: ZJSCNDMSVCKOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC(C2)C1
InChIKey: WYTGRFGLIURWGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
InChIKey: NEWJHZNVOKNDPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC(C2)C1
InChIKey: YLTFIHQASWBABS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC(C2)C1
InChIKey: MTYYINDDZCLHDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: VTZZSDWXGJOEAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIKey: MVICTLGKGURDRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FUTCURITYYGPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: ORHMDEPRGDBBCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FDNXWEUROWLDDO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Cl)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: XLPXWVVFGRJJCY-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.69, ALogP 1.37, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccoc1)N1CC2CNCC2C1
InChIKey: KIUXROKMRBBOBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ncco1)N1CC2CNCC2C1
InChIKey: CWYMBKHGVCNXNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: AGMOFKKOVMRGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 433.52, ALogP 2.41, HBA 5, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: SOPZQKVIRRZVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at rat 5HT4E receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.54, ALogP 2.33, HBA 7, HBD 2, PSA 88.73, QED 0.73
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 3.64, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIKey: RBQZSTHTHNKFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.93, ALogP 6, HBA 5, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: BUZSAAKSFZMGDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 5.54, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: PPCUNFCLHSRGJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.92, ALogP 6.27, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZZANZGQVTYIQHJ-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 605.18, ALogP 7.46, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: QKDLBYSWRHMFOW-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 460.96, ALogP 4.68, HBA 5, HBD 1, PSA 54.82, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: YYSCTYIWGJPHIQ-OUDZLNJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 537.06, ALogP 6.25, HBA 5, HBD 1, PSA 54.82, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC/C=C/c2ccccc2)[C@H]1C5
InChIKey: SHNLAVNKNFYRDC-YKYMNFOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 563.1, ALogP 6.76, HBA 5, HBD 1, PSA 54.82, QED 0.29
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: AQMQWKFSMIRRJA-OGICNVKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 565.11, ALogP 6.68, HBA 5, HBD 1, PSA 54.82, QED 0.26
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)Cc2ccccc2)[C@H]1C5
InChIKey: JUNNRNPPDPOZCZ-WDJKZLNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 565.07, ALogP 5.82, HBA 6, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)CCc2ccccc2)[C@H]1C5
InChIKey: IJYIYBWQZQDHRW-JJVQHPENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 579.1, ALogP 6.21, HBA 6, HBD 1, PSA 71.89, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BDTNDASRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from human CB2 receptor
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1
InChIKey: CGJVMKJGKFEHTL-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 523.64, ALogP 5.11, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SJJNZHHGZMUFIM-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 537.67, ALogP 4.65, HBA 7, HBD 2, PSA 119.03, QED 0.35
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: QMMOUPNLBRDPCF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.48, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RBDDOEXDQAPTRT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GMGPXHZXUDDIDY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.37, ALogP 4.76, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Nc1ncccc1-c1nc2cc(C3CCCC3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: NSAYDSOCAFUODA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.6, ALogP 5.65, HBA 6, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c3n2)c1
InChIKey: HELQJUWSTQCERT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 553.63, ALogP 5.87, HBA 7, HBD 3, PSA 127.82, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5cccc(F)c5)cc4)c3n2)c1
InChIKey: XZDBUFJDOOKECF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.62, ALogP 6.01, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.56, ALogP 5.31, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GBDIQLKYOXQPND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: WVQVQQXBOHNXQR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: CUYYDAXVKOOZIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: UPHGVXCHTAFIFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIKey: ODXGZMFSEOVGAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.63, ALogP 5.62, HBA 7, HBD 3, PSA 127.82, QED 0.24
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: AOMCLUHHIWNPGC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31