lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIKey: DABNWVFIPGBOEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.44, ALogP 2.98, HBA 6, HBD 4, PSA 120, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccncc4)cc23)c1
InChIKey: UKXBJWFWOIBXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1
InChIKey: AYUVTOFTSPATMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.36, ALogP 1.31, HBA 6, HBD 4, PSA 137.07, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: RQNWKCHEEKHWBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.41, ALogP 2.76, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: SLDWVUQGWUNROC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.79, ALogP 2.26, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2[nH]ccc12
InChIKey: GHNAHBBVAPPKKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.39, ALogP 1.65, HBA 6, HBD 4, PSA 111.8, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: FRRDBCZMMUBGNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.42, ALogP 1.68, HBA 6, HBD 3, PSA 103.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDWFOYNZUZNVNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.45, ALogP 1.45, HBA 7, HBD 3, PSA 112.24, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: XCLJGHDOBNHEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 360.44, ALogP 1.98, HBA 6, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: JPELQPFYUQYAPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.31, ALogP 2.44, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: KDNOQIGPPRAKPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.48, ALogP 1.75, HBA 7, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccccc1
InChIKey: RRMKUKAQWZNRPS-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 291.27, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: XKJULWUDYXKPHJ-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4.37, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(O)cc1
InChIKey: JXSWLKUHYNNPAK-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.27, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(O)cc1
InChIKey: VXAOVZOZTWLVDB-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1cccc(O)c1
InChIKey: NVXUFYXBTGRDND-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.27, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1cccc(F)c1
InChIKey: YJRQWOYMCZCQJE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(F)c1
InChIKey: JZFLEBZUZJTNDO-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc(F)c1
InChIKey: JDVBXMAVRCSXPT-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1F
InChIKey: WBDDYNMUTIUCNG-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1
InChIKey: MQZDXDIETQXZBH-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Oc1ccccc1
InChIKey: CBRQKCRTXWENJV-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.26, ALogP 4.32, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1ccc(OC(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: LEDAGPDMLLMYHB-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.28, ALogP 4.33, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): COc1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: NXVGMVWPGARCGS-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 288.73, ALogP 3.97, HBA 3, HBD 0, PSA 35.53, QED 0.49
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 564 nM (pChEMBL 6.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
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 B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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 B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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 B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 = 50300 nM (pChEMBL 4.300000190734863)
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), 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 = 539 nM (pChEMBL 6.269999980926514)
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), 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 > 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), 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 = 201 nM (pChEMBL 6.699999809265137)
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), 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 > 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), 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 > 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), 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 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 12 nM (pChEMBL 7.920000076293945)
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), 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 = 89 nM (pChEMBL 7.050000190734863)
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), 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 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)c4ccc(-c5ccccc5)cc4)cc1)(C3)C2
InChIKey: HDBLIXDLHGSTFE-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 = 159 nM (pChEMBL 6.800000190734863)
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), 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 = 44 nM (pChEMBL 7.360000133514404)
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), 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 = 48 nM (pChEMBL 7.320000171661377)
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 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 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), 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 = 25 nM (pChEMBL 7.599999904632568)
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), 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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.67, ALogP 5.48, HBA 4, HBD 3, PSA 104.73, QED 0.31
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), 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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 566.7, ALogP 5.79, HBA 4, HBD 3, PSA 104.73, QED 0.28
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.795 nM (pChEMBL 9.100000381469727)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.158 nM (pChEMBL 9.800000190734863)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.556 nM (pChEMBL 9.260000228881836)
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 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 = 0.251 nM (pChEMBL 9.600000381469727)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
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 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 = 1.94 nM (pChEMBL 8.710000038146973)
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 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 = 3.09 nM (pChEMBL 8.510000228881836)
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 IFN-gamma 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 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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.641 nM (pChEMBL 9.1899995803833)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
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 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 = 2.88 nM (pChEMBL 8.539999961853027)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.308 nM (pChEMBL 9.510000228881836)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.222 nM (pChEMBL 9.649999618530273)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
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 IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 4024.82