lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): CCOC(=O)COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OTYANRQFXCFBSZ-QXQWIYNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.8, ALogP 7.11, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VVRRKSVMSIMNKI-FSRLMPQOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 621.3, ALogP 10.15, HBA 3, HBD 1, PSA 63.6, QED 0.21
Compound (SMILES): COc1ccc(/C=C\C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: SBQZKKBGRNQKBM-KBODKIPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 616.88, ALogP 9.51, HBA 4, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WCXZTKJFWJFMJG-AOIBKUJJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XTRKMZUNMCCXEL-RMZRDMGXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 559.84, ALogP 9.36, HBA 4, HBD 1, PSA 58.89, QED 0.17
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: YPRWDJLQPBDJAW-HHVNBPBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 732.88, ALogP 3.69, HBA 11, HBD 2, PSA 113.04, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: IWNZQRZTZRLAFI-AYMQSLGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 702.9, ALogP 4.84, HBA 9, HBD 1, PSA 75.74, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: RTWXKEHPBLKFOG-DWQSJKKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 716.88, ALogP 4.37, HBA 10, HBD 1, PSA 92.81, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
InChIKey: NBZWXYFEPDOJNW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using ATP by Dixon plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.33, ALogP 3.12, HBA 4, HBD 2, PSA 77.34, QED 0.57
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VZEACOSTAPFDQY-UJKPBMPQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 512.78, ALogP 6.68, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): COS(=O)(=O)[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: GVDVWIZEFWQMCT-BIURPMPOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 640.93, ALogP 7.7, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: TVCRDUNOEXZXBB-NCEWJPANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 600.79, ALogP 6.36, HBA 7, HBD 1, PSA 116.2, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-RYMRHRFCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XDHAJOLXJPTQBY-SXDAWEGESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 560.82, ALogP 8.07, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VZRIIPWYZCJJHH-CXLHGBMPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.71, ALogP 6.67, HBA 4, HBD 3, PSA 90.12, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YBQNDQPJEDCKNJ-WYHZHJHGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 483.69, ALogP 6.88, HBA 4, HBD 2, PSA 86.96, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PBDXAWBWCWNTHY-OATMGNKPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 573.82, ALogP 8.54, HBA 5, HBD 1, PSA 75.96, QED 0.17
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LBKKQYHFQZZJHK-AKHBPGAASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 573.82, ALogP 8.4, HBA 5, HBD 1, PSA 75.96, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=N\O)/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QPNCOGYYNUSGOI-CLQHHVMVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 588.83, ALogP 8.8, HBA 6, HBD 2, PSA 91.48, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FZUUGIRJEFEFDU-NKBSNGPZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 663.94, ALogP 10.28, HBA 5, HBD 0, PSA 64.96, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KEMVYVHXUKAHGL-GNPIBRFDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 732.83, ALogP 11.59, HBA 5, HBD 0, PSA 64.96, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6C=NOC6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DOFHSVISBGLOLB-PEESKVCBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.72, ALogP 7.48, HBA 3, HBD 1, PSA 58.89, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6C=NOC6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IRNQNDBEZRMDML-OQRPTLMYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 571.85, ALogP 9.14, HBA 4, HBD 0, PSA 47.89, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PVMMAUQTRBJOMP-QRARIYCASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.69, ALogP 6.97, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WRRZIHKQJRMNDV-WDTJDXSOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.69, ALogP 6.83, HBA 4, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: CDLLYPQXLGNEQR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.66, ALogP 6.5, HBA 4, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccccc1Cl
InChIKey: HUDOROMBACNRCG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.67, ALogP 6.36, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl
InChIKey: LJIKVHFKPVRVLA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.12, ALogP 7.01, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1
InChIKey: JNWBTZFJGMCWBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.3, ALogP 5.77, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC(C)C)nc1
InChIKey: KHTOJAKOSMDONB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.3, ALogP 5.89, HBA 6, HBD 1, PSA 86.48, QED 0.52
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC2CCCC2)nc1
InChIKey: RCRIKUQWNCZJIN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.33, ALogP 6.42, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1ccc(OC(C)C)nc1
InChIKey: IATGTRYXSNHQJG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.32, ALogP 5.91, HBA 6, HBD 0, PSA 77.69, QED 0.46
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1c(F)cccc1Cl
InChIKey: WYDJTQKFXIRJPP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.69, ALogP 6.52, HBA 4, HBD 0, PSA 55.57, QED 0.46
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: ROTJCNMAIOYHGG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.69, ALogP 6.75, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): COCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccccc1Cl
InChIKey: JOLDGUMJUYYBCM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.7, ALogP 6.2, HBA 5, HBD 1, PSA 73.59, QED 0.49
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: XNCIYKIAVOBLBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.21, ALogP 5.98, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: OHNPMEHVPMTGTH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 388.83, ALogP 5.81, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1c(F)cccc1Cl
InChIKey: SOTPTWMXUTVXIV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 428.68, ALogP 6.07, HBA 3, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1c(F)cccc1Cl
InChIKey: ONUTZNXIOKRNNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.84, ALogP 5.38, HBA 3, HBD 2, PSA 67.16, QED 0.63
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: YFSZQDGGAJYUCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.38, ALogP 5.26, HBA 6, HBD 1, PSA 89.72, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: UIKFNFVOGNVNOT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.93, ALogP 4.6, HBA 6, HBD 1, PSA 89.72, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1N(C)C(=O)NCc1ccc(OC2CCOCC2)nc1
InChIKey: FGGFYAJILPGIFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.54, ALogP 4.57, HBA 6, HBD 1, PSA 89.72, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: UWCSVJUFNQXMON-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.48, ALogP 4.77, HBA 5, HBD 2, PSA 89.28, QED 0.63
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: ZIBODPJERIUPEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.31, ALogP 5.46, HBA 5, HBD 2, PSA 84.98, QED 0.43
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: BQCUXYRACVYLPD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 401.47, ALogP 4.77, HBA 5, HBD 2, PSA 84.98, QED 0.5
Compound (SMILES): Cc1onc(-c2c(Cl)cncc2Cl)c1NC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: LNGDCWJHLCMDDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.3, ALogP 4.86, HBA 6, HBD 2, PSA 102.17, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OC(C)C)nc1
InChIKey: OTVBTSKBMHVGBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.32, ALogP 5, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1
InChIKey: SOEIDCOJJGHLKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 474.27, ALogP 5.15, HBA 5, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1
InChIKey: BBXYEZZECJBDRM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 433.43, ALogP 4.46, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(-n2cccn2)cc1
InChIKey: VXMWDJDJGPLVJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 441.32, ALogP 5, HBA 5, HBD 1, PSA 72.95, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1cccc(OCCOCC(F)(F)F)n1
InChIKey: JUYDFOZPLNPPHM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.48, QED 0.43
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIKey: JAFSMSPUHYVEGB-UXBLZVDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 4.17, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: HXMDVJCWGPCIGP-RXLVGJJOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 568.85, ALogP 9.08, HBA 3, HBD 1, PSA 55.12, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7cc(F)cc(F)c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NRDRFWMFKVELNA-CZBYLUSZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 590.8, ALogP 9.05, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CC(C)c1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: QQDJGEGABLVZMD-MQUJLKKRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 596.9, ALogP 9.9, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDBUYJQKQIMNKT-UGEWKYJUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 679.39, ALogP 11.08, HBA 4, HBD 0, PSA 44.12, QED 0.2
Compound (SMILES): COc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@]54C)[C@@]2(C)C3)cc1
InChIKey: USTSNLZEJSRDJD-CFSNLWMVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 674.97, ALogP 10.44, HBA 5, HBD 0, PSA 53.35, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XRGZFPLRXKCKQU-RXLVGJJOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 568.85, ALogP 8.97, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SGQQOVQNFRSFEL-PLRBHBQHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 564.81, ALogP 7.63, HBA 4, HBD 2, PSA 92.28, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WYRCBYSHCFNMPH-SCKKLSKKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 478.72, ALogP 7.17, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HNHNECWADVAHRZ-WIFNPGHNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 568.85, ALogP 8.82, HBA 3, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): CCn1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@@]1(C)C2
InChIKey: NBVUWAWOOHIIKF-MQUJLKKRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 596.9, ALogP 9.46, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(C7CC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XKILHBCEOXDOFM-PVEIMHDZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 608.91, ALogP 9.78, HBA 4, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CC(=O)O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CSFVAFSXOJWKAO-CATTVGIASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 626.88, ALogP 8.53, HBA 5, HBD 1, PSA 81.42, QED 0.27
Compound (SMILES): CC(=O)n1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: FCRHENABFDYBAH-CEJXBKOESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 520.76, ALogP 7.44, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(S(C)(=O)=O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WNPRTODMFDBUTE-QROXQBBHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 556.81, ALogP 6.59, HBA 5, HBD 1, PSA 89.26, QED 0.42
Compound (SMILES): CCC(=O)n1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: KGQCBUCYAZMWBC-WKSHVXBWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 534.79, ALogP 7.83, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: QQZTYBGLBQYXKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of methyl transferase activity of SET7/9 using biotinylated histone H3(1-21) substrate by In-vitro time resolved fluorescence immunosorbent methyltransferase assay
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.51, ALogP 5.02, HBA 4, HBD 2, PSA 89.26, QED 0.44
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LVNIRKVTQANHFY-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.49, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cc1cc(/C=C/CNCCC(=O)O)ccc1OCCCCc1ccccc1
InChIKey: MJVCPNGPPZCSFA-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl
InChIKey: ZJHORWWLGGSPHB-UXBLZVDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.91, ALogP 4.82, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): COc1cc(OCCCCc2ccccc2)ccc1/C=C/CNCCC(=O)O
InChIKey: RZVBWPXYDFOCRF-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.17, HBA 4, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): Cc1cc(OCCCCc2ccccc2)ccc1/C=C/CNCCC(=O)O
InChIKey: GAUBCPICJGRPMP-YRNVUSSQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.47, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)C1CN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)C1
InChIKey: ZSUDJDWTJJCLOM-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.45, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1
InChIKey: KVNGEXIYCPPLSD-XBXARRHUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.51, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C/C(=C\c1ccc(OCCCCc2ccccc2)cc1)CNCCC(=O)O
InChIKey: FPOGVZINQXODPA-HTXNQAPBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.49, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): O=C(O)CCNCC1=Cc2ccc(OCCCCc3ccccc3)cc2CC1
InChIKey: OKMUTJSBRCJDJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.5, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: BZGGHTWONOCPSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 4.87, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: CXHSQOQGMSWNKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.82, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCCc2cc(OCCCCc3ccccc3)ccc21
InChIKey: MQROVHDBIFKVPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1
InChIKey: IPUXISVPZLIZNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.39, ALogP 2.05, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC(=O)OCO/N=[N+](/[O-])N1CCC[C@@H]1C(=O)OCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: VKVMVOYMHRMXOY-HIDJJAHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.58, ALogP 2.4, HBA 11, HBD 0, PSA 163.94, QED 0.08
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1N2[C@H]4O[C@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)[C@@H]2O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: RYOONJOVNVZTKA-RFQDSNSESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1077.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: PKBIMJADIDERSN-ZWZIQLJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 1037.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5
InChIKey: GSQYWNQTRDEUEA-LJOSRPNMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 997.15, ALogP 2.92, HBA 16, HBD 6, PSA 189.72, QED 0.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5
InChIKey: BJGJEHKSYZQQRY-RNFGUWEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 957.09, ALogP 2.14, HBA 16, HBD 6, PSA 189.72, QED 0.19
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@H]5[C@@H](C2)N(CC2CC2)CC[C@@]351)O[C@@H]1N2[C@H]4O[C@]3(CC[C@H]4[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)[C@@H]2O[C@]12CC[C@H]1[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: AKRUZRBHEYKLPW-PTFQVOMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig cerebellum homogenates
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1029.29
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: NXSDVVJKXUGRLC-IMKBVMFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant F7a using S-2288 as substrate after 15 mins by linear fitting analysis
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 710.9, ALogP 3.39, HBA 6, HBD 6, PSA 183.34, QED 0.05
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
InChIKey: YSOAAENCNHGJBY-PUPDPRJKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant F7a using S-2288 as substrate after 15 mins by linear fitting analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 690.85, ALogP 4.2, HBA 6, HBD 6, PSA 175.5, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCNC(=N)N
InChIKey: NUJKROBYYGWCPQ-HOTGVXAUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated for 1 hr followed by Pyr-RTKR-AMC addition and measured after 30 mins by fluorescence method
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.58, ALogP -1.39, HBA 6, HBD 8, PSA 201.24, QED 0.08