lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccco2)ccc1O
InChIKey: GJVSYXBHCQSASC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 3.5, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: LNQRQQNRENNENZ-WWOYOULDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 484.68, ALogP 5.32, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: KHCZTDWYSGVKSZ-VWNIWGECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.66, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: YSMZPJJULQBQCD-VFTKGZTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 456.63, ALogP 5, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP2(=O)OCc3ccccc3O2)[C@H]1OC(C)=O
InChIKey: PXYOTVGJZCZUIH-JGIHKXRXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 680.59, ALogP 2.02, HBA 16, HBD 1, PSA 223.76, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: YHBUJUQRTOTCGO-CMPUJJQDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 880.95, ALogP 4.05, HBA 20, HBD 1, PSA 257.9, QED 0.1
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: WTCLEDMBIMLGKI-BDHVOXNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 737.8, ALogP 2.56, HBA 17, HBD 1, PSA 227.19, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: BOICQXOCDFLCGX-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 466.37, ALogP -2.32, HBA 11, HBD 6, PSA 227.55, QED 0.25
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QINVFZVKGNHIIH-DVKNGEFBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 323.22, ALogP -3.81, HBA 8, HBD 6, PSA 196.84, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: IMXJHHQPHUBYBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.35, ALogP 2.21, HBA 7, HBD 3, PSA 112.24, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: QMRCGCBWNRHDTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.31, ALogP 2.44, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: CTGTWMKGYMJBNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.51, ALogP 4.36, HBA 6, HBD 3, PSA 103.01, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: CVKDTMOMVBGJJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.35, ALogP 2.21, HBA 7, HBD 3, PSA 112.24, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: KTIDFNQTLHQGAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.55, ALogP 4.13, HBA 7, HBD 3, PSA 112.24, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)o1
InChIKey: ZXRTUBHUTXPXNM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of APOBEC3G (unknown origin) fluorescence-based ssDNA C-to-U deaminase assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 413.46, ALogP 4.97, HBA 7, HBD 1, PSA 93.8, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: AJSCFMQGMBREFM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 2651 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.56, ALogP 3.6, HBA 5, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: JDFJNFZFMUBTOW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.44, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.72
Compound (SMILES): O=C(NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1)Nc1ccccc1
InChIKey: FFFSXZNDIJPPFO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.56, ALogP 3.9, HBA 4, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccccc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: JZJTWWHAIRCWSY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.6, ALogP 3.05, HBA 5, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): O=C(NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1)c1ccccc1
InChIKey: KIOYUUIZXULWSF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.55, ALogP 3.5, HBA 4, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: WJEXMOCWZSKYTJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.61, ALogP 4.66, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: WLGUPSVJWVWDIP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.64, ALogP 5.17, HBA 4, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): O=C(NCCNC(=O)c1nc(-c2ccccc2)oc1C(F)(F)F)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: WOLIBVYALKJNTG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.59, ALogP 5.18, HBA 6, HBD 3, PSA 130.76, QED 0.29
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: DXSFEUTZXWVERY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.61, ALogP 4.71, HBA 6, HBD 3, PSA 122.55, QED 0.31
Compound (SMILES): O=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc5ccccc5c4)cc1)(C3)C2
InChIKey: VQKUNGNAWOVCCL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.63, ALogP 5.05, HBA 4, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): O=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc(-c5ccccc5)cc4)cc1)(C3)C2
InChIKey: HDBLIXDLHGSTFE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.67, ALogP 5.56, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): O=C(NCCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: KVOLTTSEPIQEQN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 5.05, HBA 4, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): O=C(NCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIKey: JHDIYLMIOGQUPZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.67, ALogP 5.56, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: WJEXMOCWZSKYTJ-OTTGDMPZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.61, ALogP 4.66, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(O[C@H]2C3CC4CC2C[C@@](C(=O)O)(C4)C3)cc1
InChIKey: WJEXMOCWZSKYTJ-HYJQKSFASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.61, ALogP 4.66, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: WLGUPSVJWVWDIP-QTQCVQKQSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.64, ALogP 5.17, HBA 4, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@@](C(=O)O)(C4)C3)cc1
InChIKey: WLGUPSVJWVWDIP-TXJGWBSOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.64, ALogP 5.17, HBA 4, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(O[C@H]3C4CC5CC3C[C@](C(=O)O)(C5)C4)cc2)cc1
InChIKey: JNHUICIANQTFML-DVMICJFOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.67, ALogP 5.48, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: DFLGGVGMBOPGNL-OWZKXTJZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 606.64, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2Cl)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: TYNCVQGCKGQBJF-OWZKXTJZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 573.09, ALogP 5.83, HBA 4, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2)c(Cl)c1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: TZIXRFJNOOSVNH-OWZKXTJZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.09, ALogP 5.83, HBA 4, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C(=O)NCCNC(=O)c2ccc(O[C@H]3C4CC5CC3C[C@](C(=O)O)(C5)C4)cc2)cc1
InChIKey: NUGYHMCKGBYXDD-CXEWCXKXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.7, ALogP 5.79, HBA 4, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2c(Cl)cccc2Cl)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: MCWSZBQKJPIVDK-KLBVBXANSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 607.53, ALogP 6.48, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2c(F)cccc2F)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: ZJDCGBRTWJPRDL-KLBVBXANSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.62, ALogP 5.45, HBA 4, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(CC(=O)N(C)C)c3c4ccc(Cl)cc4n(C)c3c2=O)cc1
InChIKey: KHPQDGSLGKQMHL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 424.89, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: JOYMYAIDFULQBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 456.91, ALogP 3.51, HBA 6, HBD 0, PSA 69.36, QED 0.44
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: MDBWYRHHYMIGDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 470.93, ALogP 3.9, HBA 6, HBD 0, PSA 69.36, QED 0.38
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: ABZIJZLLUATJMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 484.96, ALogP 4.29, HBA 6, HBD 0, PSA 69.36, QED 0.35
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OC/C=C/CF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: KFYSURZJEVMQBR-SNAWJCMRSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 482.94, ALogP 4.07, HBA 6, HBD 0, PSA 69.36, QED 0.37
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCC#CCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: GLOIKGOGJWEZKZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.93, ALogP 3.51, HBA 6, HBD 0, PSA 69.36, QED 0.41
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: NNDQCNBYZVTUEX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 500.96, ALogP 3.53, HBA 7, HBD 0, PSA 78.59, QED 0.33
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccc(OCCOCCOCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: ODTOJSICCXJPCD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 545.01, ALogP 3.54, HBA 8, HBD 0, PSA 87.82, QED 0.25
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCF
InChIKey: CTDAETQCXLBIFY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.88, ALogP 3.59, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCF
InChIKey: MOEBBVLCYBQRPU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.91, ALogP 3.98, HBA 5, HBD 0, PSA 60.13, QED 0.46
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCCF
InChIKey: RIVQPKCAZZLOCS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.93, ALogP 4.37, HBA 5, HBD 0, PSA 60.13, QED 0.39
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C/C=C/CF
InChIKey: ZZIAPWWLGAAHMX-VOTSOKGWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 452.92, ALogP 4.15, HBA 5, HBD 0, PSA 60.13, QED 0.41
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CC#CCF
InChIKey: LAJURUPZWBNOEM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.9, ALogP 3.6, HBA 5, HBD 0, PSA 60.13, QED 0.45
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCOCCF
InChIKey: BJTVNLYHPCADAA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.93, ALogP 3.61, HBA 6, HBD 0, PSA 69.36, QED 0.37
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCOCCOCCF
InChIKey: NWYFAJJDTPQLSZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 514.99, ALogP 3.63, HBA 7, HBD 0, PSA 78.59, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(O)c(C(C)(C)C)c2)cc1
InChIKey: KEQGACGPJXTTOU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 4.22, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: AOULTJJLXQPPJM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.77, ALogP 4.56, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: OLZRHVFWMXZNMK-PXWFKLNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.881 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3969.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KOSCUQHNZXBJTN-QPSZLPFXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 4024.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: UNSSOSSHNBBFDP-UOZHVBSXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3978.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: YYFOLISOLSRUEH-QZJXYQOQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 3997.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](C)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GJEQUWMGUKXCSR-BLDZXNRBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3997.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: OVQPOMHBBAFOQK-LIDVSJNRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.301 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3988.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ISGYCGPNHNCKMX-KSIGKOHTSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 4038.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: JUIHQJSEZIKHIB-PXWFKLNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.327 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3994.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FCNHGNSESJZBMO-BLDZXNRBSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3997.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: CEWCTCXRVQGYIU-RUWANUCXSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 > 3.333 nM (pChEMBL 8.47700023651123)
Descriptors: MW 3962.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SPXOUPDUGWBDLT-PXWFKLNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 3969.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: QIPIGJQKZYTJRZ-BLDZXNRBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 4012.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ISHQEKHPGJKAOO-KSIGKOHTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 4038.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VSMRVDFLWXBTCO-UOZHVBSXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3978.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KWIHOEXEWRNRMW-PXWFKLNNSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.446 nM (pChEMBL 9.350000381469727)
Descriptors: MW 3969.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: PKRWQKKLJGZRCR-BLDZXNRBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 3997.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: BCPMPYAPSPQFAT-QPSZLPFXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 4024.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SUNRCNJXLTVWOT-RJWYTHCISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 4068.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KGCRYMMETKULEM-QPSZLPFXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 4024.82