lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1
InChIKey: PMVAJPLSONVFCO-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 432.88, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1
InChIKey: ARELVAWNSSZOMT-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.88, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3nc(C45CC6CC(CC(C6)C4)C5)cs3)NC2=O)ccc1O
InChIKey: XSYJDILFFHLZSW-UFWORHAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 467.62, ALogP 5.22, HBA 7, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3nc4ccccc4s3)NC2=O)cc1
InChIKey: CAFFLYYBQBVROH-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 367.46, ALogP 4.2, HBA 6, HBD 1, PSA 63.58, QED 0.7
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccncc2)C(=O)O1
InChIKey: WYHSZXXDFKLCGM-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccccc3n2)C(=O)O1
InChIKey: DRXBCTFIEPSCHE-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc3ccccc3n2)C(=O)O1
InChIKey: DRXBCTFIEPSCHE-UYRXBGFRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cnc3ccccc3c2)C(=O)O1
InChIKey: NZYNTDGHNYYHKJ-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cnc3ccccc3c2)C(=O)O1
InChIKey: NZYNTDGHNYYHKJ-NDENLUEZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC)cc2[nH]1
InChIKey: SIJUCHAWQHDVQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.35, ALogP 2.77, HBA 4, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(N3CCCCC3)cc2[nH]1
InChIKey: OTZGDJFOSDFRBQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.45, ALogP 3.76, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1
InChIKey: OWUDSPGWMNOZFU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.36, ALogP 2.55, HBA 5, HBD 3, PSA 109, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NC)c2[nH]1
InChIKey: VJBJRURYRWMPOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.37, ALogP 2.13, HBA 4, HBD 4, PSA 111.8, QED 0.58
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cccn3)c2[nH]1
InChIKey: DIIRMLRBGBCXMK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.38, ALogP 2.95, HBA 5, HBD 3, PSA 100.52, QED 0.53
Compound (SMILES): O=C(O)c1cc(/C=C2\SC(=S)N(c3ccc(C(F)(F)F)cc3)C2=O)ccc1O
InChIKey: DMIWVWYKHHMBIN-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.41, ALogP 4.52, HBA 5, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: HWNPLTRMJFWBFM-JYRVWZFOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.39, ALogP 4.51, HBA 4, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2O)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: ZHXNSAUKDCLEDQ-SDQBBNPISA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.4, ALogP 4.23, HBA 6, HBD 3, PSA 81, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc(S(=O)(=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+]
InChIKey: SBBWDUVQYCWSNM-ZXDBEMHSSA-M
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.47, ALogP 4.36, HBA 5, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)COc1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIKey: QOWSIQORRACASI-NVNXTCNLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.44, ALogP 4.57, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): O=C(Nc1ncccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZDADUOHWLCGTTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1ccncn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GELGBGXOTGHLQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): COc1cc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)ncn1
InChIKey: FSSQSECHPJLBSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.46, ALogP 2.36, HBA 8, HBD 1, PSA 96.37, QED 0.72
Compound (SMILES): N#Cc1cncnc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GRAWFCIXPWSUMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 392.45, ALogP 2.22, HBA 8, HBD 1, PSA 110.93, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)nn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: DEEYXHLCDLJBQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 401.88, ALogP 3, HBA 7, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC
InChIKey: SDLZTFYVGPVSQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.54, ALogP 4.73, HBA 7, HBD 1, PSA 62.75, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: HJQMVMHBYLQUMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.45, ALogP 5.22, HBA 7, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: HGXZQFOHAJZQST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccc(C)cc2)OC1=O)CC
InChIKey: URMIFSQXHSBVND-UNOMPAQXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.48, ALogP 3.97, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2ccccc2C)OC1=O)CC
InChIKey: WFEVCGXGHAEORJ-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.48, ALogP 3.97, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O)CC
InChIKey: DTLWYWFBUKJHGF-NDENLUEZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.53, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCC(/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O)CC
InChIKey: COCUGVDXZHJFOX-CFRMEGHHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 186.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 486.69, ALogP 7.03, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C)c1
InChIKey: HKOBNVXJNNSUJO-ZDLGFXPLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.44, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C(C)C)c1
InChIKey: FZPSEIPGGICNSP-JJFYIABZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.6, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: NFHABFARQSVLML-WJDWOHSUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.42, ALogP 3.17, HBA 7, HBD 1, PSA 115.97, QED 0.21
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: AQWODVHYXIDBMB-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 405.45, ALogP 3.42, HBA 7, HBD 1, PSA 115.97, QED 0.27
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)c1ccccc1
InChIKey: ATJHVNRESWKJTC-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 477.33, ALogP 4.39, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccccc1C(F)(F)F
InChIKey: SSDHVHAQGOIIMQ-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.48, ALogP 5.14, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1cccc(C(F)(F)F)c1
InChIKey: UOXJYJVVYINAHR-HMAPJEAMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.48, ALogP 5.14, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LBUYFEIVVCGICQ-NHDPSOOVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 564.48, ALogP 6.16, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: NAFPZJBIGMBABA-NRFANRHFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 by Fluor de Lys fluorescence assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 469.59, ALogP 4.54, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3nc4ccccc4s3)NC2=O)cc(OC)c1O
InChIKey: WTYRLPROOFMPEA-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 413.48, ALogP 3.91, HBA 8, HBD 2, PSA 93.04, QED 0.63
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3nc4ccc([N+](=O)[O-])cc4s3)NC2=O)cc(OC)c1O
InChIKey: VKTONBLZKUEIMI-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.48, ALogP 3.82, HBA 10, HBD 2, PSA 136.18, QED 0.33
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KXBLZBZSMUAGFG-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: YDBTWNSZSNEURJ-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nsc4ccccc34)NC2=O)cc1
InChIKey: CUYKYRMAYZIOKD-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.46, ALogP 4.2, HBA 6, HBD 1, PSA 63.58, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CIDYLAWHEXYTGX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 573.57, ALogP 5.3, HBA 5, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIKey: OLGWNKHCHXVJMX-NQHRYMMQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.64, ALogP 5.83, HBA 4, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccccc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: ZXQXWCSWONAZDK-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 513.59, ALogP 5.06, HBA 4, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: YAJKYUVXRYCKPC-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.04, ALogP 5.71, HBA 4, HBD 4, PSA 118.97, QED 0.27
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: REIGIHUHXDNPSA-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 615.67, ALogP 6.76, HBA 5, HBD 4, PSA 118.97, QED 0.19
Compound (SMILES): N#Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIKey: ANMUHQCUTMTNRH-MUUNZHRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.62, ALogP 6.04, HBA 5, HBD 4, PSA 142.76, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIKey: AKFRCBAYXPRXSG-SSEXGKCCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.72, ALogP 6.45, HBA 4, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2[nH]1
InChIKey: IXXRRXMYIMRHHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.41, ALogP 3.83, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cccnc3)c2[nH]1
InChIKey: CWLNVKFAQINOMH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.41, ALogP 3.83, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(OCc3ccccc3)c2[nH]1
InChIKey: VMFOCQGPXUINDE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.44, ALogP 4.35, HBA 4, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+].[Na+]
InChIKey: UPNTYKZVRLZSAF-RLVKRUPBSA-L
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.53, ALogP 3.6, HBA 7, HBD 2, PSA 129.05, QED 0.35
Compound (SMILES): O=C(Nc1nccnn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: PSCPTSADLSBTCT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 368.43, ALogP 1.74, HBA 8, HBD 1, PSA 100.03, QED 0.75
Compound (SMILES): O=C(Nc1cnccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ISTKOWJOJRORQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1cccc2nsnc12)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: FLMDARMNUYRFMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 423.53, ALogP 3.56, HBA 8, HBD 1, PSA 87.14, QED 0.54
Compound (SMILES): O=C(Nc1ccn[nH]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RZQJFUXCPKGHDT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.43, ALogP 2.28, HBA 6, HBD 2, PSA 90.04, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)n[nH]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: KHMDATMNRPBGFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.53, ALogP 3.95, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)cc3)c2cc1OC
InChIKey: CMIJJLIIEAXIKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.55, ALogP 4.59, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCC(N(C)CCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: PZEJODHBRWCCMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.99, ALogP 3.94, HBA 8, HBD 2, PSA 82.98, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCC(N(C)CCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: COCWQKFCDRXFCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.02, ALogP 4.33, HBA 8, HBD 2, PSA 82.98, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCC(N(C)CCCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: FULJKBQKEUBPBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.04, ALogP 4.72, HBA 8, HBD 2, PSA 82.98, QED 0.39
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/C2CCCCC2)C(=O)O1
InChIKey: YOHGGNOICHXJBN-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.47, ALogP 3.68, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/C2CCCCC2)C(=O)O1
InChIKey: CLLFPTVUNVEEPH-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.5, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): O=C1OC(CO)(COC(=O)C2CCCCC2)C/C1=C/C1CCCCC1
InChIKey: FTGGWNQYVKVTHH-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.46, ALogP 3.29, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/C1CCCCC1
InChIKey: NZFVJNUMTXHJLH-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.41, ALogP 3.03, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/C3CCCCC3)C(=O)O2)cc1
InChIKey: UHXBXJPUNYNCPB-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 304.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: AQWODVHYXIDBMB-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.45, ALogP 3.42, HBA 7, HBD 1, PSA 115.97, QED 0.27
Compound (SMILES): O=C1OC(CO)(COC(=O)C2CCCCC2)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MSQFOOXUSJYDKU-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.4, ALogP 2.78, HBA 7, HBD 1, PSA 115.97, QED 0.34
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: FKTFZHROIDFMGC-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 319.8 nM (pChEMBL 6.5)
Descriptors: MW 383.36, ALogP 2.51, HBA 7, HBD 1, PSA 115.97, QED 0.35
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIKey: DQOQYRLHCNJDAP-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 496.48, ALogP 5.14, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(OC(F)(F)F)cc1
InChIKey: ODFZDTUVXQSVRT-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 512.48, ALogP 5.02, HBA 6, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KIHLNCRBATYBFY-USHMODERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.58, ALogP 6.81, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)cc1
InChIKey: XWZKCHULRCHLKY-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.47, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)cc1
InChIKey: BKVDILYPCYCTER-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 462.93, ALogP 4.78, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: PDFSDYZOTUUNJY-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: CTDIJZYVAGFCLC-OQLLNIDSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.35, ALogP 2.42, HBA 9, HBD 1, PSA 159.11, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: YSNGDZDGGGVGHU-ZHACJKMWSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.37, ALogP 3.54, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CS(=O)(=O)O
InChIKey: SCHHZFFMPJPBEP-OZYXQCEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.6, ALogP 4.3, HBA 5, HBD 1, PSA 46.86, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TYHUVMCMIRSIAI-KZNIJNHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in ddy mouse vas deferens assessed as inhibition of DPDPE-induced electrically-stimulated contraction
Measurement: Kd = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 472.56, ALogP 4.13, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3nsc4ccccc34)NC2=O)ccc1O
InChIKey: MVMPYCDFQNONAY-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: MRJZJRLNCMMRCZ-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.5, ALogP 6.46, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: SPYNVKYBDKGKEH-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 643.59, ALogP 6.07, HBA 6, HBD 4, PSA 137.43, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: YDAXDTSMRRYDQR-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.58, ALogP 6.22, HBA 4, HBD 4, PSA 118.97, QED 0.22
Compound (SMILES): CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIKey: SYWXLIGCTNVJDM-MUUNZHRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.7, ALogP 5.87, HBA 5, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)ccc1OC(F)(F)F
InChIKey: MYHQPEVOOWDUDW-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 675.68, ALogP 5.36, HBA 7, HBD 4, PSA 162.34, QED 0.21
Compound (SMILES): CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
InChIKey: ROOAZSFNNONQFB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 437.55, ALogP 2.65, HBA 7, HBD 1, PSA 107.15, QED 0.72
Compound (SMILES): FCCOCCOCCOc1ccc(C#Cc2ccc3[nH]ccc3c2)cc1
InChIKey: MSJMCPCMWUJNMH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in AD patient brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.42, ALogP 3.95, HBA 3, HBD 1, PSA 43.48, QED 0.46
Compound (SMILES): Cc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KHFPHQJDPNKPJV-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.41, ALogP 1.1, HBA 5, HBD 4, PSA 90.15, QED 0.67
Compound (SMILES): Cc1cccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIKey: GMIUHEOBZYBBHN-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.41, ALogP 1.1, HBA 5, HBD 4, PSA 90.15, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)cc(-n3cccn3)c2[nH]1
InChIKey: FZCBZBWWMSICME-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.37, ALogP 2.35, HBA 6, HBD 3, PSA 113.41, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-n3cccn3)c2[nH]1
InChIKey: YVYGZNXCUWXRQN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.45, ALogP 1.97, HBA 7, HBD 4, PSA 134.55, QED 0.38
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1
InChIKey: XTMGTPTXHXWURI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 2.84, HBA 6, HBD 4, PSA 129.62, QED 0.37
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)cc(-c3ncccc3F)c2[nH]1
InChIKey: JYWWBHCZYATUHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.42, ALogP 3.27, HBA 5, HBD 3, PSA 104.7, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZRXBBOAIQLVJAU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.58, ALogP 4.68, HBA 7, HBD 1, PSA 74.25, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)s1
InChIKey: BZNBQGZECIIUCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.51, ALogP 3.32, HBA 7, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(Nc1ccon1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BDANJOPHOBYPMQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 356.41, ALogP 2.55, HBA 7, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: DBZONAUQFSBVIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.4, ALogP 1.07, HBA 8, HBD 2, PSA 115.82, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCCN(C4CCCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: GWZYSTTVDWYLEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.06, ALogP 5.89, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): CCN(CC)CCN1CCCN(c2nc(Nc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: ABSJDAAPHZEZFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 513.09, ALogP 4.9, HBA 8, HBD 1, PSA 65.99, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCCN(CCN4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: YJLIDCZGFXMCEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.07, ALogP 4.65, HBA 8, HBD 1, PSA 65.99, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCCN(CCN4CCCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: MZMSTOZENSISQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.1, ALogP 5.04, HBA 8, HBD 1, PSA 65.99, QED 0.44
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/C3CCCCC3)C(=O)O2)cc1
InChIKey: WOICWQUYMWGJJH-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 260.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.43, ALogP 3.04, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/C1CCCCC1
InChIKey: ALUAJHJNQWUKDB-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 412.4, ALogP 4.05, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/C1CCCCC1
InChIKey: XBJIBMIAGQHWEK-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 426.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.4, ALogP 2.94, HBA 7, HBD 1, PSA 115.97, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)OCC2(CO)C/C(=C/C3CCCCC3)C(=O)O2)cc1
InChIKey: HKOMWFAIGNRGBR-WQRHYEAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.43, ALogP 3.34, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)OCC1(CO)C/C(=C/C2CCCCC2)C(=O)O1
InChIKey: PPXALMKAXPVEAT-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 109.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.43, ALogP 3.34, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: OVKXZUMJPYMUCZ-DHDCSXOGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 175.9 nM (pChEMBL 6.75)
Descriptors: MW 451.35, ALogP 3.53, HBA 7, HBD 1, PSA 115.97, QED 0.31
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Br)cc1
InChIKey: LLZBKXOZELRSNU-JCMHNJIXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 507.38, ALogP 4.89, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)c(Cl)c1
InChIKey: XBTQRCPQQYYQFT-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.92, ALogP 4.92, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1
InChIKey: WTOUPYGYBQKWHS-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.92, ALogP 4.92, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)c(Br)c1
InChIKey: RGRXDENBXFGDAU-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 525.37, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=c1cc(Cl)c2cc(CN3CCN(c4ccccc4)CC3)ccc2o1
InChIKey: DSGWDZPQHAEKLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.84, ALogP 3.77, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SZHXKKDXIWLWAN-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.38, ALogP 0.79, HBA 5, HBD 4, PSA 90.15, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(-c3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UQBOAFNWHZLIFA-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.35, ALogP 0.87, HBA 5, HBD 4, PSA 90.15, QED 0.67
Compound (SMILES): Cc1cccc(-c2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIKey: NCGITCMKOZTTKR-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.38, ALogP 1.18, HBA 5, HBD 4, PSA 90.15, QED 0.68
Compound (SMILES): Cc1ccc(-c2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: IZNJVARPFYJAJF-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.38, ALogP 1.18, HBA 5, HBD 4, PSA 90.15, QED 0.68