lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(OC)ncc21
InChIKey: WGPNGHPFMNUKDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.42, ALogP 3, HBA 7, HBD 1, PSA 95.59, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIKey: XEBRJGQKFLSEOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.37, ALogP 2.12, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(F)c(Cl)c3)c3ccccc32)c1
InChIKey: OZLCCDXVQZDQDV-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.93, ALogP 6.68, HBA 2, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: BPBOVHROVFJFAH-CYYJNZCTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3Cl)c3ccccc32)c1
InChIKey: QAAVACKXEXJBKY-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): CC(C)c1ccc(/C(=C2/C(=O)N(Cc3cccc(C(=O)O)c3)c3ccccc32)c2ccccc2)cc1
InChIKey: VDWZXUABVAUQGO-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.57, ALogP 7.01, HBA 2, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1
InChIKey: ICINAXKSSWVRFJ-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.49, ALogP 6.79, HBA 3, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cccnc3)c3ccccc32)c1
InChIKey: IHLPWSQJQIQBPW-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.48, ALogP 5.29, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: JYNUCGGUAIPMJH-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 6.15, HBA 2, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1
InChIKey: IEHKYPCVCDXRRX-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.98, ALogP 7.08, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1
InChIKey: OXQOQYXJZXMGOQ-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 5.5, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1
InChIKey: SHHPEHILSHYFOI-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.92, ALogP 5.94, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: HDCCOOJWZMEJMT-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.03, ALogP 6.98, HBA 2, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1
InChIKey: WJCHQNHAZNJMNW-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.93, ALogP 6.85, HBA 1, HBD 0, PSA 20.31, QED 0.33
Compound (SMILES): OC1C=CC(Cc2ccccc2)=CN1O
InChIKey: DPMFXHXIAGAGNR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 203.24, ALogP 1.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
InChIKey: ABLXOGHWKHJQAM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): O=c1cccc(Cc2ccccc2)n1O
InChIKey: VSEFGEXKMSLHPO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 201.22, ALogP 1.68, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC(C)c1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: ZGKKGFUQIAVMLN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 243.31, ALogP 2.8, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): Cc1cc(-c2ccccc2)n(O)c(=O)c1
InChIKey: FKBGNOWCADYGTR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.22, ALogP 2.06, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LTFSJEXVJFCDEL-SLHAJLBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-HIFRSBDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@H](CC(C)C)[C@@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIKey: HJAIBUOZTNJPKT-GOJCVTOHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 713.77, ALogP 7.58, HBA 6, HBD 0, PSA 82.52, QED 0.23
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIKey: ZZRODNWWALHZAJ-SZAHLOSFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 621.61, ALogP 7.13, HBA 4, HBD 1, PSA 74.24, QED 0.33
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNCC1
InChIKey: HPHUDNTXCKTLNK-SZAHLOSFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 607.63, ALogP 7.61, HBA 4, HBD 1, PSA 57.17, QED 0.33
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1
InChIKey: SPEPXXJBZXEJRQ-OIDHKYIRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 606.64, ALogP 9.19, HBA 3, HBD 0, PSA 45.14, QED 0.29
Compound (SMILES): OB(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: JAIJCTZQENPKBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.02
Compound (SMILES): FC(F)(F)c1ccc([B-]2(c3ccc(C(F)(F)F)cc3)[NH2+]CCO2)cc1
InChIKey: JZOXOJHUGOJDFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.09
Compound (SMILES): OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: KNMXUZFSCITFDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 218.01
Compound (SMILES): Fc1ccc([B-]2(c3ccc(F)cc3)[NH2+]CCO2)cc1
InChIKey: HIAUSIXEXUGJQR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.08
Compound (SMILES): COc1ccc([B-]2(c3ccc(OC)cc3)[NH2+]CCO2)cc1
InChIKey: OYBFTKIZWFNLOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.15
Compound (SMILES): Fc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: NASNXTXDDDFDIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.09
Compound (SMILES): Cc1ccccc1[B-]1(c2ccccc2)[NH2+]CCO1
InChIKey: HJRVYUICOSHAEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 239.13
Compound (SMILES): Cc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: XWDYILWIXQYLOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 239.13
Compound (SMILES): CCCCc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: JBNOMMNBVKFBFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.21
Compound (SMILES): c1ccc(-c2ccc([B-]3(c4ccccc4)[NH2+]CCO3)cc2)cc1
InChIKey: LKYXOFXGDRTLIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 301.2
Compound (SMILES): Cc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)s1
InChIKey: GHYBLWLPZXHEBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.16
Compound (SMILES): OB(c1ccccc1)c1ccc(Cl)cc1
InChIKey: FQOCWSQTTSRMGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 216.48
Compound (SMILES): Brc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: CTWQFCVVBDCBPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304
Compound (SMILES): Ic1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: KBSYJUUWVAIJOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 351
Compound (SMILES): OB(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: ORCBLDVCNWWKPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.03
Compound (SMILES): c1ccc(B(OB(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: SNQFEECGHGUHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 346.05
Compound (SMILES): CCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIKey: MELDVKZTKCUOTK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.03, ALogP 5.31, HBA 5, HBD 4, PSA 90.15, QED 0.29
Compound (SMILES): CC(C)COCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIKey: ATNLLYCUBYIKDJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate after 2 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 555.06, ALogP 5.56, HBA 5, HBD 4, PSA 90.15, QED 0.35
Compound (SMILES): Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: YODSPXBTAHYILL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 421.25, ALogP 3.16, HBA 5, HBD 1, PSA 68.4, QED 0.51
Compound (SMILES): COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: IGJKPBXTWSIUPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 400.43, ALogP 3.68, HBA 5, HBD 1, PSA 73.47, QED 0.52
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21
InChIKey: AJQGFXXLBTYSBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 442.52, ALogP 4.85, HBA 5, HBD 1, PSA 73.47, QED 0.45
Compound (SMILES): COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12
InChIKey: PZPUTWXVIBPZLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.49, ALogP 3.79, HBA 6, HBD 1, PSA 82.7, QED 0.42
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-VHXPQNKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant microsomal aromatase using 7-methoxy-4-trifluoromethylcoumarin as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1)c1ccccc1
InChIKey: IZTUQONRDYAJIC-GYHWCHFESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-trifluoromethylcoumarin conversion to 7-hydroxytrifluoromethylcoumarin preincubated for 10 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 9257 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.45, ALogP 4.63, HBA 3, HBD 2, PSA 72.55, QED 0.59
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)=O)CC1
InChIKey: OHBOYVVVTREVDA-MPQUPPDSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 649.66, ALogP 7.87, HBA 4, HBD 0, PSA 65.45, QED 0.28
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(F)(F)F)CC1
InChIKey: MVGHTOGJZPPSRC-MPQUPPDSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 703.68, ALogP 9.27, HBA 4, HBD 0, PSA 48.38, QED 0.25
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
InChIKey: QEHAAELBCKBEBS-MPQUPPDSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 651.68, ALogP 7.31, HBA 5, HBD 1, PSA 68.61, QED 0.29
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIKey: QBGKPEROWUKSBK-QPPIDDCLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 727.8, ALogP 7.75, HBA 6, HBD 0, PSA 82.52, QED 0.23
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNS(C)(=O)=O)CC1
InChIKey: RLVHIMZOZMLGIX-PQQNNWGCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 728.79, ALogP 6.87, HBA 6, HBD 1, PSA 94.55, QED 0.26
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNC(C)=O)CC1
InChIKey: WOJXNSCIVSUSTO-QPPIDDCLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 692.73, ALogP 7.46, HBA 5, HBD 1, PSA 77.48, QED 0.27
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIKey: DVHSHICVMASNND-IOLBBIBUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 718.77, ALogP 7.94, HBA 5, HBD 0, PSA 68.69, QED 0.25
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIKey: DJZBZZRLUQDRII-IOLBBIBUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 734.77, ALogP 7.18, HBA 6, HBD 0, PSA 77.92, QED 0.26
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIKey: JSZMEICPYDYNJQ-IOLBBIBUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 755.85, ALogP 8.54, HBA 6, HBD 0, PSA 82.52, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIKey: KDIVDXIRWHFVLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human HNSCC1483 cells using [1-14C]-arachidonic acid as substrate assessed as inhibition of substrate oxygenation preincubated for 30 mins followed by substrate addition measured after 20 mins by thin layer chromatographic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.76, ALogP 4.64, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: KIZUBVPJNPVIIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused rat FFA1 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: NULHTRXWWDYHMK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: SANAOIPBOMMCKM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.35, ALogP 3.7, HBA 2, HBD 1, PSA 61.09, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cn1
InChIKey: UTQUKVNSRBOYNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)nc1
InChIKey: AKRJMXPWEDZRLB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 251.28, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)c(F)c1
InChIKey: MUDSEPRETBBUHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 268.29, ALogP 3.24, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cc1F
InChIKey: KWFZBQFFLDIYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.29, ALogP 3.24, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1c(F)cc(C#Cc2ccccc2)cc1F
InChIKey: GCUNZQYBKOEQAC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 286.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PRSOXNFLRAEQFX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.31, ALogP 3.55, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: MIGPPTICIDJWPN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.31, ALogP 3.55, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ITBHQTMFISWEAT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 307.32, ALogP 3.42, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cc(F)ccc2C(F)F)cc1F
InChIKey: NTIPATIJADYXAU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 336.28, ALogP 4.32, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F
InChIKey: XGXBPJNMEMVRKQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 337.18, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CS(=O)(=O)Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: BWKPBFNKGMRIBB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 2.79, HBA 3, HBD 1, PSA 71.44, QED 0.83
Compound (SMILES): CS(=O)(=O)Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: FUKMWJUBXLRZAE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 360.41, ALogP 2.79, HBA 3, HBD 1, PSA 71.44, QED 0.83
Compound (SMILES): CS(=O)(=O)CCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: UMRQJURSOGCUGX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.46, ALogP 2.8, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): CS(=O)(=O)CCOCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: BBMCULPOTOCQTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.46, ALogP 2.8, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): CS(=O)(=O)CCCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: NPKSNKFRLYXDLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.49, ALogP 3.19, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CS(=O)(=O)CCCOCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: VOWJFVOPITUVOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.49, ALogP 3.19, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CC(C)N.Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Br)o1)Oc1ccc(C(=O)O)cc1-3
InChIKey: TZNBGWXBTYKWOD-BQAIUKQQSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of wild type human CFTR chloride conductance expressed in forskolin-stimulated rat FRT cells by short-circuit current analysis in presence of transepithelial chloride gradient
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.46
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cccc(O)c12
InChIKey: WYUYCAISFRFDKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.24, ALogP 4.18, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cccc(O)c12
InChIKey: HCPGVFATDALPGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(F)c12
InChIKey: QQTBPEOVYLXYPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cccc(O)c12
InChIKey: OWWHGWVFDHUHCE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 283.24, ALogP 3.07, HBA 5, HBD 1, PSA 93.58, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: ABQVAYHSMQNMOL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.25, ALogP 3.04, HBA 4, HBD 1, PSA 74.23, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: KHFLDQLHGWUOCH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 281.31, ALogP 3.23, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: QLIKMPGMGZHYAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.65
Compound (SMILES): CSc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: JSQKILCVQHUAJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 284.34, ALogP 3.89, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cccc(F)c12
InChIKey: RMVSKTNVDGMDBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 274.68, ALogP 4.25, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cccc(F)c12
InChIKey: WBPZYOUTQDNASI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.22, ALogP 3.74, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3c(F)cccc3o2)cc1
InChIKey: AMARDZYZWOUIBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.24, ALogP 3.47, HBA 3, HBD 0, PSA 54, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: POPSEEMVZLAUDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 2.26, HBA 4, HBD 2, PSA 93.53, QED 0.75
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2cccc(F)c2)CC[C@@H]1CCc1cccc(F)c1
InChIKey: VTYMYPYFXZRGFR-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.49, ALogP 3.72, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccc(OC(F)F)cc2)CC[C@@H]1CCc1ccc(OC(F)F)cc1
InChIKey: IUOHFZVLXJSQCL-SXWPHCFWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 485.52, ALogP 4.64, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccc3c(c2)OCO3)CC[C@@H]1CCc1ccc2c(c1)OCO2
InChIKey: REOCRTZZKKBLHB-SXWPHCFWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.52, ALogP 2.9, HBA 7, HBD 2, PSA 80.62, QED 0.62
Compound (SMILES): O=C(CCCCc1cn(Cc2cccc(-c3ccccc3)c2)nn1)NO
InChIKey: HPBLAPCMXKCTJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.42, ALogP 3.21, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: CTYRXMVWPLIBKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 491.6, ALogP 5.06, HBA 10, HBD 2, PSA 133.46, QED 0.14
Compound (SMILES): CCOC(=O)CCCOc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1
InChIKey: PTPCMPUNFKHVCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 465.52, ALogP 1.9, HBA 12, HBD 2, PSA 147.89, QED 0.25
Compound (SMILES): CCCC(=O)Oc1ccc(CCNc2nc(N)c3nc(-n4nccn4)n(C)c3n2)cc1
InChIKey: CCZBDBDBWNEMRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.47, ALogP 1.89, HBA 11, HBD 2, PSA 138.66, QED 0.32
Compound (SMILES): Nc1nc(NCCc2ccc(Br)cc2)nc2nc(-c3ccco3)nn12
InChIKey: DNEPITSMRAOVOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.24, ALogP 2.78, HBA 8, HBD 2, PSA 107.16, QED 0.53
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: HWCWCJCMDSZBPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.33, ALogP 1.98, HBA 8, HBD 1, PSA 104.36, QED 0.6
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: OWPXMWZRGCOTOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.38, ALogP 2.57, HBA 8, HBD 3, PSA 115.02, QED 0.51
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: GDODELDMHFKBJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.37, ALogP 0.89, HBA 10, HBD 3, PSA 132.59, QED 0.48
Compound (SMILES): Cn1c(-n2ccnn2)nc2c(N)nc(NCCc3ccc(O)cc3)nc21
InChIKey: VUIFWFMNHOKVCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 351.37, ALogP 0.89, HBA 10, HBD 3, PSA 132.59, QED 0.48
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(O)c(OC)c3)n2C)n(CC)c1=O
InChIKey: OHGCYFOMTIEDMR-CSKARUKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 60 mins
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.41, ALogP 1.82, HBA 8, HBD 1, PSA 91.28, QED 0.74