lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc3c(c(Cc4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: LIRXYOSHRDKVEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.53, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: VBVXWYMKVOTMBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.51, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccc(F)cc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: BASLFXHBMHSLDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4cccc(F)c4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: OUIASJZGMFCFQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc3c2C(=O)NCC3)cc1
InChIKey: MNPDTLDITGFXDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.53, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)nn1C
InChIKey: BPFIWOZDVMGAQI-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 638.73, ALogP 8.44, HBA 7, HBD 1, PSA 77.85, QED 0.12
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nn1C
InChIKey: HRRAPMWPLALIBT-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 588.72, ALogP 7.56, HBA 7, HBD 1, PSA 77.85, QED 0.14
Compound (SMILES): CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)c(OC)c3)cc2)nn1C
InChIKey: GKMSOZOEZOVMAK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE assessed as bound amyloid beta level after 60 mins by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 635.21, ALogP 8.08, HBA 8, HBD 1, PSA 87.08, QED 0.12
Compound (SMILES): CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1CO
InChIKey: IJCSNVRTCJOFHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.37, ALogP 3.44, HBA 4, HBD 2, PSA 96.23, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIKey: VJXRDRMNYWCCEG-HNNXBMFYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.4, ALogP 0.2, HBA 6, HBD 3, PSA 124.62, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCc1ccccc1)CC(=O)O
InChIKey: GGPUXIJTYUPCEL-INIZCTEOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.42, ALogP 0.24, HBA 6, HBD 3, PSA 124.62, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: OLFNGPVNZBLJOR-KRWDZBQOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.45, ALogP 0.63, HBA 6, HBD 3, PSA 124.62, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIKey: FBCQLKPAEPSOTR-HNNXBMFYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.41, ALogP -0.23, HBA 5, HBD 4, PSA 127.42, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIKey: PWWWVTKDNUHNSM-SFHVURJKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 1.47, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)c1ccccc1
InChIKey: IHZXQORULBBLAE-AWEZNQCLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP -0.16, HBA 6, HBD 3, PSA 141.69, QED 0.51
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)OC
InChIKey: ZGKUZTBMHBLUOR-SFHVURJKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated amyloid beta (16 to 23) hydrolysis using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 0.29, HBA 6, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)c1ncc(-c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)s1
InChIKey: VNXMUOVJCDBPFV-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 72.85 nM (pChEMBL 7.139999866485596)
Descriptors: MW 584.58, ALogP 6.11, HBA 7, HBD 3, PSA 134.42, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)c1cc(F)cc(F)c1
InChIKey: RXWPTOHWBAZAQR-QUWSVYMGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 75.59 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.51, ALogP 4.71, HBA 5, HBD 3, PSA 108.39, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1cc(F)cc(F)c1
InChIKey: BKMPKGJUMXRZOW-CZIWCDLHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 34.15 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.53, ALogP 5.11, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1
InChIKey: IVBSTGWUTNTRNQ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.57, ALogP 4.84, HBA 6, HBD 4, PSA 129.65, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1ccccc1F
InChIKey: BGDAJQBEOHHXLM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 482.54, ALogP 4.97, HBA 5, HBD 4, PSA 120.42, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1ccccc1Cl
InChIKey: KSYYGFDIIHAOOP-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 498.99, ALogP 5.48, HBA 5, HBD 4, PSA 120.42, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1ccc(F)cc1F
InChIKey: FLPBWBYEDXCMRP-KOMQPUFPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 38.88 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.53, ALogP 5.11, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1)Nc1cc(F)c(F)cc1F
InChIKey: XCCDXMALVPQGDU-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.52, ALogP 5.24, HBA 5, HBD 4, PSA 120.42, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N[C@H]3CC[C@H](C(=O)O)CC3)s2)cc1
InChIKey: SVJBKVBBFFKKAE-SAABIXHNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate assessed as [14C]-triglyceride formation after 10 mins by scintillation counting analysis
Measurement: IC50 = 54.85 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.55, ALogP 4.83, HBA 5, HBD 4, PSA 120.42, QED 0.42
Compound (SMILES): O=C1CCc2ccc(OCCN3CCOCC3)cc2N1Cc1ccccc1
InChIKey: VDNZKXAGUMZERR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.46, ALogP 2.88, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCOCC3)cc2N1Cc1ccccc1
InChIKey: XYDLQMCRWIMEFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 380.49, ALogP 3.27, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCOCC3)cc2N1Cc1ccccc1
InChIKey: ZEXJHJZCCFTGQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.52, ALogP 3.66, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCOCC3)cc2N1Cc1ccccc1
InChIKey: VIMZRDNPELKHJO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.54, ALogP 4.05, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCOCC3)cc2N1Cc1ccccc1
InChIKey: QASMIENQMRFILN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.57, ALogP 4.44, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCOCC3)cc2N1CCc1ccccc1
InChIKey: QKEXIJJZWXKLJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 394.52, ALogP 3.31, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCOCC3)cc2N1CCc1ccccc1
InChIKey: MQVFHZJHWDTRGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.54, ALogP 3.7, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): O=C1CCc2cc(OCCN3CCOCC3)ccc2N1Cc1ccccc1
InChIKey: GZKKMCKHMWYIHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.46, ALogP 2.88, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C1CCc2cc(OCCCN3CCOCC3)ccc2N1Cc1ccccc1
InChIKey: QCDJPWSDUYKMND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.49, ALogP 3.27, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): O=C1CCc2cc(OCCCCN3CCOCC3)ccc2N1Cc1ccccc1
InChIKey: NQUIXXUCTTZOBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 394.52, ALogP 3.66, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C1CCc2cc(OCCCCCN3CCOCC3)ccc2N1Cc1ccccc1
InChIKey: QNBGWPXFHUBCJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.54, ALogP 4.05, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): O=C1CCc2cc(OCCCCCCN3CCOCC3)ccc2N1Cc1ccccc1
InChIKey: VSIXKVDXEWXXOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.57, ALogP 4.44, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): O=C1CCc2cc(OCCCN3CCOCC3)ccc2N1CCc1ccccc1
InChIKey: VIWXYMUZFSFUGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.52, ALogP 3.31, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C1CCc2cc(OCCCCN3CCOCC3)ccc2N1CCc1ccccc1
InChIKey: IHLBUBWSMMXXMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 408.54, ALogP 3.7, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1Cc1ccccc1
InChIKey: BYSCMHOLDXGENA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 378.52, ALogP 4.42, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1
InChIKey: XLOJJSMPIGMHSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.54, ALogP 4.67, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1
InChIKey: IJZXJTGPJNQOAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.5, ALogP 3.6, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CN1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1
InChIKey: LBFGDEHQKGFMNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.53, ALogP 3.18, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2N1Cc1ccccc1
InChIKey: CIZJPPDMQJRHQT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 340.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.6, ALogP 4.76, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCC3)cc2N1Cc1ccccc1
InChIKey: VTLUSCYTYDSNFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.49, ALogP 4.03, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC2
InChIKey: JPMNAEZYKQANPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.45, ALogP 3.5, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC2
InChIKey: UAMAHHQLNBZWGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.51, ALogP 4.28, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCCCC4)cc32)cc1
InChIKey: JLWDBMGXAWPKNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 392.54, ALogP 4.73, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1Cc1ccc(F)cc1
InChIKey: NIRFSFNEYSCOAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 396.51, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1
InChIKey: NAQINJPIEGPLKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN1C(=O)CCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: VEGJKZONEFQTHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.42, ALogP 2.85, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCC(C)CC4)cc32)cc1
InChIKey: YXRRCGOKLVJPKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 406.57, ALogP 4.98, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CC3)CC1
InChIKey: JSTWQXORTRKSOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 410.53, ALogP 4.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: NAKWTIASAXRRHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.42, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC1CCN(CCCOc2ccc3c(c2)N(C)C(=O)CC3)CC1
InChIKey: ODDRUAINJOFGTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.45, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: IJLVJTFZLLZXDN-RMKNXTFCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: XQHSUPFWQCTNGV-RUDMXATFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.52, ALogP 5.35, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 opioid receptor in rat brain
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(O)c3)[C@H]1C2
InChIKey: RJJAAHSNJCZQSF-UKWFNHDFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.43, ALogP 3.49, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(O)c3)[C@@H]1C2
InChIKey: RJJAAHSNJCZQSF-WNIXFANNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 349.43, ALogP 3.49, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: SSPWSCFMVXPMNL-COSXAGSESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 7436 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2cc(F)ccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: TYQSTXACTJXVQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc2c1S(=O)(=O)c1cc(N3CCN4CCC3CC4)ccc1-2
InChIKey: CTXSDFAIKXRHJK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 385.45, ALogP 2.69, HBA 6, HBD 0, PSA 83.76, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccc(N3CCN4CCC3CC4)cc1S2(=O)=O
InChIKey: WBOQGKDOKBETNS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 385.45, ALogP 2.69, HBA 6, HBD 0, PSA 83.76, QED 0.5
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(I)c21
InChIKey: BJNBJBFZIZJIQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): [11CH3]n1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIKey: OLVVUUAFDSDUFF-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-BTX from rat alpha7-nAChR after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 273.34, ALogP 1.36, HBA 6, HBD 0, PSA 50.33, QED 0.83
Compound (SMILES): [18F]c1ccccc1-c1cnc2c(c1)CC1(CN3CCC1CC3)O2
InChIKey: IMWGWAYABKDJKD-LRFGSCOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from rat alpha7 nAChR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 310.37, ALogP 3.29, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc([18F])c21
InChIKey: JIGWWGDIEUWCOR-LRFGSCOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-alpha-BTX from rat alpha7 nAChR incubated for 30 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): [11CH3]N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat brain alpha7 nAChR
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): [11CH3]N1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from rat alpha7 nAChR
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): [11CH3]N1CC2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)CC2C1
InChIKey: QLRNTKYYDKUMQG-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): [11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from Sprague-Dawley rat brain alpha7-nAChR after 3 hrs
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): [11CH3]Nc1cccc(C(=O)O[C@H]2CN3CCC2CC3)c1
InChIKey: SBJKLBJJLRBSNZ-GHLRPZKESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat brain alpha7 nAChR
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 260.34, ALogP 1.98, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6CN([11CH3])[C@@H]6C5)ccc3-4)C[C@H]21
InChIKey: REZGXCQOMYFEFV-QGGUSARKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 400.53, ALogP 2.4, HBA 5, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): O=C(Oc1ccc([76Br])cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-RGEMYEQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from Sprague-Dawley rat brain alpha7-nAChR after 3 hrs
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): [125I]c1occc1-c1cnc2c(c1)CC1(CN3CCC1CC3)O2
InChIKey: BUCVBWUFAVREQB-HGTLKWEASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-BTX from rat alpha7-nAChR after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 408.24, ALogP 3.35, HBA 4, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): O=C(CCCOc1cccc2[nH]c3ccccc3c12)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SNHXSTFOPXTQSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 506.65, ALogP 6.53, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): c1ccc2c(NCCSSCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: WENTUEGJRGNGKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.76, ALogP 7.45, HBA 6, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: FPZRCKRPCKIAPX-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 287.4, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1c2c(cc3c1OCO3)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: KAXJIENEIMVASF-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 271.36, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIKey: IICRALMYLRTBJM-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: HMXSXVNYDWEFIS-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: LEAKCGGRDMEORB-MIRNQTQTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)CCN1CCCC21
InChIKey: UPVYRZXWGMSCFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)C1CCCN1CC2
InChIKey: DWRNFZKLXGRMQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 219.28, ALogP 2.09, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Br.Oc1cc2c(cc1O)C1CCCN1CC2
InChIKey: HTUZPGCRCQEZOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 205.26, ALogP 1.79, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): COc1cc2c(cc1O)CCN(C)C2
InChIKey: VKAPHOQGGQKBAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C)CC2
InChIKey: RGWXPKHNJZAKID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCOc1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1
InChIKey: PHJVLPZRTKSVDL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.49, ALogP 5.47, HBA 4, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): O=C(CCc1cccc(Cl)c1)Nc1nc2ccccc2s1
InChIKey: KTMMFLMHTDDAIW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.81, ALogP 4.52, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: GYQWKTIZRYVFEM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.47, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1
InChIKey: SLPPRPLXTJJDSU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.35, ALogP 4.97, HBA 4, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
InChIKey: SADMGZAEISPPFX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.81, ALogP 4.44, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: OFFILALBDDWJHK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.78, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
InChIKey: JPRHZWUJFZBNAC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 332.81, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: UJDZOHOQANPPGS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 386.78, ALogP 5.03, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
InChIKey: DCFRVNRCHQVUOD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.84, ALogP 4.53, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: HXHBWAKMASIKBO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.78, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.69