lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: DPUJINFPDFJQHM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.49, ALogP 4.86, HBA 6, HBD 3, PSA 92.59, QED 0.32
Compound (SMILES): COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: MZUYZAKUMHAITK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.51, ALogP 4.44, HBA 7, HBD 4, PSA 118.61, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JWEUAXYYHBPUQY-SIZHRBNOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 610.67, ALogP 2.82, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): N[C@@H](CCCCC=O)C(=O)O
InChIKey: GSDLHWPNIOWYHJ-LURJTMIESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Displacement of [14C-guanidino]-L-arginine from human recombinant full length arginase 1 expressed in Escherichia coli BL21(DE3) by fixed point assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 159.18, ALogP 0.16, HBA 3, HBD 2, PSA 80.39, QED 0.43
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2ccccn2)nn1
InChIKey: DUUQLWDHNYFUPP-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 293.4, ALogP 4.14, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: PBYPEHHPPYTSQD-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.48, ALogP 3.8, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: PORBLGJUJCANDZ-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.46, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: NZVLYMJHQXCHFY-RPWUZVMVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.61, ALogP 4.72, HBA 3, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: SSUPGTNPEZPMHH-RBUKOAKNSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: RTJMNSAZVWRLKF-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.49, ALogP 3.89, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: WBSRKIBZUNHAJK-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.51, ALogP 3.9, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3cn4ccccc4n3)cc2)C1
InChIKey: UJGNDBJGAGNOIV-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.49, ALogP 3.66, HBA 4, HBD 1, PSA 66.71, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: STBXNCZYNRFWFR-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.46, ALogP 3.5, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: UQPXZORKDJUTMK-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.51, ALogP 4.13, HBA 3, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: WAIONEOSGQUHAH-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.5, ALogP 3.68, HBA 3, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: ZUMWOSBNAKTRNJ-YADHBBJMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.64, ALogP 4.6, HBA 4, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: OEAMUBIYDWCZGZ-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 3.69, HBA 4, HBD 2, PSA 79.26, QED 0.66
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: CGYQYUCLJUDKAW-PKTZIBPZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.66, ALogP 4.61, HBA 5, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: JMWPOZKRNXCSCZ-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.44, ALogP 3.76, HBA 4, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: REFWNDCLNNSVJA-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.44, QED 0.65
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@H](NC(=O)C(F)F)C1)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: VAACVJPHWQLZDB-CABCVRRESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.42, ALogP 4.01, HBA 4, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): COCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: BOPUZXPMNOAYAM-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.47, ALogP 3.39, HBA 5, HBD 1, PSA 84.67, QED 0.68
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: QMMKTTMNMBWFNU-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.49, ALogP 3.95, HBA 4, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: CANYKTYLSGWIPY-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.49, ALogP 3.9, HBA 4, HBD 1, PSA 78.68, QED 0.71
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: BEOUENOFTHVBTQ-YADHBBJMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.62, ALogP 4.86, HBA 5, HBD 1, PSA 78.68, QED 0.42
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-DLBZAZTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cn2)cc1)C(=O)O
InChIKey: JNJZZTXHUBXITE-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.47, ALogP 4.37, HBA 4, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cn2)cc1)C(=O)O
InChIKey: PTZXFUBWBFFRCW-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.47, ALogP 4.37, HBA 4, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cn2)cc1)C(=O)O
InChIKey: MGBNOGBOLVODFZ-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.48, ALogP 5.13, HBA 5, HBD 4, PSA 129.65, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1
InChIKey: OWFDKHQRFPSFTJ-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.51, ALogP 4.24, HBA 5, HBD 4, PSA 129.65, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cn2)cc1)C(=O)O
InChIKey: VRXSVSRXVXRMHT-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 assessed as formation of [14C]-triglyceride using [14C]oleoyl-CoA by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.46, ALogP 4.51, HBA 4, HBD 4, PSA 120.42, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1
InChIKey: IOQRTGZPCYYQLE-RTBURBONSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells assessed as formation of didecanoylglycerol product after 1 hr using 14C-decanoyl-CoA by beta scintillation counter
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.52, ALogP 6.67, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-WDKOGISPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-JXLUEJIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-PVNHUGKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1Cl)N1CC(CC)C=N1
InChIKey: MVMXJZAAQMLRNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NCc2ccccc2)C1
InChIKey: BIHUZGIRKQUXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.92, ALogP 3.5, HBA 3, HBD 1, PSA 74.13, QED 0.61
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)Nc2ccccc2)C1
InChIKey: QEGIPVVTDFUDRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.82, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NC(C)C)C1
InChIKey: KKZYPSDWUOTJCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 356.88, ALogP 2.71, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1)N1CC(CC)C=N1
InChIKey: VNEUIKGLJZGLRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.41, ALogP 1.67, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: MKGZFKFZQDUADL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: ILAOCYKAWDFLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.88, ALogP 2.71, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)NC)C1
InChIKey: SNHKXOAXJXJUQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 328.83, ALogP 1.93, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCC1C=NN(/C(N)=N/S(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: OGKGWMDDDUMDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.8, ALogP 1.67, HBA 3, HBD 1, PSA 88.12, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)C=N1
InChIKey: XVCSVTHTIKCPCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.83, ALogP 1.93, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CCC=N1
InChIKey: FAHHQHKCTQQKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.8, ALogP 1.69, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CCC(C)=N1
InChIKey: PVXMBXSXTYCKQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.83, ALogP 2.08, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)N(C)C)C1
InChIKey: DBUZGONQGQCYAT-SAPNQHFASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 342.85, ALogP 2.27, HBA 3, HBD 0, PSA 65.34, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: WKVAITJZJBYHQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1
InChIKey: WKVAITJZJBYHQA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccccc1
InChIKey: WKVAITJZJBYHQA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccncc1
InChIKey: XOQFDDKNZFBJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.88, ALogP 2.82, HBA 4, HBD 1, PSA 87.02, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccco1
InChIKey: IHFGIQPNVHHNGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.86, ALogP 3.02, HBA 4, HBD 1, PSA 87.27, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(F)cc1
InChIKey: OCYWTBZQMATNNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.89, ALogP 3.57, HBA 3, HBD 1, PSA 74.13, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(CC)C=N1
InChIKey: RMRMGNRTOXJZLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(F)c1)N1CC(CC)C=N1
InChIKey: NYRNJCUCECMHEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.4, ALogP 1.81, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIKey: MUXQJHWPMFQURI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 376.4, ALogP 2.69, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(C)c1)N1CC(CC)C=N1
InChIKey: DXYCXZTUUILQEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.43, ALogP 1.98, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-FYSHCQJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-DCMIEBIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-LGKCOBPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-XGRCMKMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 0.0832 nM (pChEMBL 10.079999923706055)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-URZJWIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain Mu-type opioid receptor by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O
InChIKey: HUVJHCQIPGJLPU-WRSJQDBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Mu-type opioid receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 814.9, ALogP -1.78, HBA 11, HBD 9, PSA 286.82, QED 0.08
Compound (SMILES): C[C@H](C(=O)NC1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2CC(N)C1=O
InChIKey: ACFTTXWQZSBVGL-OZJRSANCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Mu-type opioid receptor
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): c1ccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: ZRTBNZDRQWDDGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.44, ALogP 3.79, HBA 3, HBD 0, PSA 19.62, QED 0.71
Compound (SMILES): COc1ccccc1CCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: QLZUEQSDNKXKCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: MHCJXKAQTROZGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): COc1ccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: CSMHLFJVMMGFBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): c1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MKKXAOFXDHLBSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 334.46, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): COc1ccccc1CCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZDMSIBPMTYWVFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1cccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: UKEJTUFMACRNBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MCDYBOWODFHEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YNDXOTSFHNIDSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.49, ALogP 4.57, HBA 3, HBD 0, PSA 19.62, QED 0.58
Compound (SMILES): COc1ccccc1CCCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ILDMARCQRHEBPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: OPXZUCQAQHHXSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: AZKKMMRAFWUBCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): O=c1[nH]cnc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: VCVPLZYCGTZQPH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 in rat liver microsome
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.39, ALogP 3.45, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-CALCHBBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](CF)OC2=O)O1
InChIKey: RHGSNTAYBMYTJF-SLXQPGMDSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 582.88, ALogP 9.07, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)F)OC2=O)O1
InChIKey: DYHBJIBXSBCFQD-YKNMHBIISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 600.87, ALogP 9.36, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)(F)F)OC2=O)O1
InChIKey: ITAFHFMNKNBLSD-YKNMHBIISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 618.86, ALogP 9.66, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DWRQUFAXBKEFJN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.38, ALogP 5.55, HBA 5, HBD 1, PSA 92.91, QED 0.32
Compound (SMILES): O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIKey: BJQRSMFEPBJDIK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.28, ALogP 6.4, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: GAFHSCHWWVXONU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 493.39, ALogP 5.51, HBA 4, HBD 1, PSA 73.56, QED 0.47
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: SHIPRRRHWXEJSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.41, ALogP 2.67, HBA 7, HBD 4, PSA 122.27, QED 0.36
Compound (SMILES): COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: WOULQABIVOVBAT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.44, ALogP 2.68, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12
InChIKey: DYJUHHVTNJCLHY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.49, ALogP 3.46, HBA 8, HBD 4, PSA 131.5, QED 0.3
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1
InChIKey: BKVNXOAQHKZIMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.45, ALogP 3.59, HBA 7, HBD 4, PSA 122.27, QED 0.33
Compound (SMILES): COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12
InChIKey: SPPVBCJZCJPHMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.37, ALogP 1.88, HBA 7, HBD 5, PSA 142.36, QED 0.31
Compound (SMILES): COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12
InChIKey: VTODFYCOFJKJKP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.4, ALogP 1.89, HBA 8, HBD 4, PSA 131.5, QED 0.35
Compound (SMILES): COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12
InChIKey: GDZNMULGKOYBBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.51, ALogP 3.39, HBA 8, HBD 4, PSA 131.5, QED 0.27
Compound (SMILES): C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: BEOOHAUYYYZCER-SNVBAGLBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 413.41, ALogP 2.29, HBA 8, HBD 4, PSA 131.5, QED 0.36
Compound (SMILES): C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: BEOOHAUYYYZCER-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.41, ALogP 2.29, HBA 8, HBD 4, PSA 131.5, QED 0.36
Compound (SMILES): CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: ZIRAHAUOVJHDAU-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.46, ALogP 2.93, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: ZIRAHAUOVJHDAU-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.46, ALogP 2.93, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
InChIKey: FUIGNTOGYCMMEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.44, ALogP 2.47, HBA 8, HBD 4, PSA 131.5, QED 0.35
Compound (SMILES): CC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1
InChIKey: VIIBSAKUAWPNFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.44, ALogP 2.51, HBA 8, HBD 4, PSA 131.5, QED 0.35
Compound (SMILES): CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1
InChIKey: KCNIIWXXNVADKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.46, ALogP 2.76, HBA 8, HBD 4, PSA 131.5, QED 0.34
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2
InChIKey: LICRTEFFCPRCPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.45, ALogP 2.61, HBA 8, HBD 4, PSA 131.5, QED 0.34
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIKey: WAYOWHQFYFTAPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human HepG2 cells assessed as incorporation of [3H]glucose into glycogen after 3 hrs by liquid scintillation counting
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.47, ALogP 3, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1
InChIKey: DNBUELKLGZXIMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.41, ALogP 3.13, HBA 6, HBD 4, PSA 123.37, QED 0.46
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1CC(CC)C=N1
InChIKey: QGNIIKFYMGOEGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 338.43, ALogP 1.68, HBA 4, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CC(CC)C=N1
InChIKey: SVKWDYTWRDJBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65