lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCOC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1
InChIKey: RWFRVPZUGDMQKR-HHQHQPNISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 572.51, ALogP 1.16, HBA 7, HBD 5, PSA 197.59, QED 0.17
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCNC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1
InChIKey: FZCWALNRQNENPI-HHQHQPNISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 571.53, ALogP 0.73, HBA 6, HBD 6, PSA 200.39, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CC4CC(CC(I)(C4)C2)C3)c2ccccn2)CC1
InChIKey: UUEYSWOZRCNJJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.55, ALogP 5.02, HBA 5, HBD 0, PSA 48.91, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(I)(CC2)CC3)c2ccccn2)CC1
InChIKey: XWRMPFWJQSYTJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 574.51, ALogP 4.77, HBA 5, HBD 0, PSA 48.91, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(I)(CC2)C3)c2ccccn2)CC1
InChIKey: PQKAMJJSVWUVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.48, ALogP 4.38, HBA 5, HBD 0, PSA 48.91, QED 0.37
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3CC(C1)C(I)C(C3)C2
InChIKey: RTVFEMSFRIRUKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.52, ALogP 4.57, HBA 5, HBD 1, PSA 59.91, QED 0.4
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(I)(CC1)CC2
InChIKey: CLKRZINIDXJKNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 560.48, ALogP 4.47, HBA 5, HBD 1, PSA 59.91, QED 0.42
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(I)(CC1)C2
InChIKey: XCAAFLOQJTXUJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.45, ALogP 4.08, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc([18F])cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-KPVNRNJOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJUPMOPLUQHMLE-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 346.14, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VPKLCUYVISQZJY-UBEDBUPSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP -0.31, HBA 9, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DEPWNWWTVPHVGY-UBEDBUPSSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-tagged SIRT1 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.32, ALogP -0.2, HBA 10, HBD 5, PSA 186.07, QED 0.34
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(Cl)c3)ncnc21)c1ccccc1
InChIKey: XFCBZNMZGGDLOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.85, ALogP 5.03, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UWCATRMYQSEPKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.5, ALogP 5.63, HBA 8, HBD 1, PSA 68.1, QED 0.17
Compound (SMILES): ClC(Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: IAZQVBIIMHOAKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant c-Abl by filter-binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 523.11, ALogP 4.89, HBA 8, HBD 1, PSA 68.1, QED 0.17
Compound (SMILES): Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: CPDSRMMNSWFLRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 527.07, ALogP 4.98, HBA 8, HBD 1, PSA 68.1, QED 0.18
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: NBRVSSMSYRPVCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.08, ALogP 4.84, HBA 8, HBD 1, PSA 68.1, QED 0.19
Compound (SMILES): CCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: HTFHYSFOWXMDLS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.04, ALogP 4.05, HBA 8, HBD 1, PSA 68.1, QED 0.28
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: OTWMXTGUDMPDEI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 469.38, ALogP 5.04, HBA 7, HBD 1, PSA 68.1, QED 0.4
Compound (SMILES): OCCNc1nc(NCCc2ccccc2)c2cnn(/C=C\c3ccccc3)c2n1
InChIKey: LAOYAWHHLUVMFT-QINSGFPZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.49, ALogP 3.51, HBA 7, HBD 3, PSA 87.89, QED 0.4
Compound (SMILES): CS(=O)(=O)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SBOWFSJAIITCRO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441.94, ALogP 3.82, HBA 7, HBD 1, PSA 89.77, QED 0.35
Compound (SMILES): CCCNc1nc(S(C)(=O)=O)nc2c1cnn2/C=C\c1ccccc1
InChIKey: PQVNKMZSDXTGQJ-LUAWRHEFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.44, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: IMBPFCCEWUQKON-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: LHXWTIIFWARQLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: DRIJFUAWMVHGOZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.83, ALogP 3.95, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: JKEOLUJTQXIYQJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.83, ALogP 3.95, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IPUHCVKLUAHQPQ-PZZFGTBQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 973.11, ALogP -0.88, HBA 10, HBD 13, PSA 353.16, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-HAPMLZQOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-TXWRWGCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): Oc1ccc(NCn2nnc3ccccc32)cc1
InChIKey: FGZLHPMNJNFFNE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 240.27, ALogP 2.21, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1ccc(N2CCOCC2)cc1
InChIKey: NMFDNVJXDZBLQR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 337.38, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Cc1cc(N)cc2[nH]c(-c3ccccc3)nc12
InChIKey: SYANUMFPPNVWHF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3cc(N)cc(C)c3O)oc2c1
InChIKey: GXVKFQPECNZSJQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 254.29, ALogP 3.4, HBA 4, HBD 2, PSA 72.28, QED 0.52
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(O)cc2)C(=O)N1
InChIKey: RUQAZIFVMVELJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 248.2, ALogP -0.47, HBA 6, HBD 4, PSA 119.89, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)SNC(c1ccccc1)=N2
InChIKey: GAXKSUFPFQNLPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 260.75, ALogP 4.03, HBA 3, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1O)c1cnns1
InChIKey: QCZDUQMMGOOKGP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 221.24, ALogP 1.5, HBA 5, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(O)c1ccc(/N=N/c2ccc(O)c3ncccc23)cc1
InChIKey: WHYSDEAUKYVHBQ-VHEBQXMUSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XLIZDMWIBNVIPS-BUHFOSPRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 270.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 281.3, ALogP 0.64, HBA 7, HBD 4, PSA 165.6, QED 0.6
Compound (SMILES): N#Cc1nc(/N=N/c2ccccc2)[nH]c1O
InChIKey: QJEMLMZIGQTOAG-CCEZHUSRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.2, ALogP 2.4, HBA 5, HBD 2, PSA 97.42, QED 0.75
Compound (SMILES): Nc1nc2nc(O)nc(O)c2s1
InChIKey: BCEGWKBJRRLBBC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 184.18, ALogP 0.08, HBA 7, HBD 3, PSA 105.15, QED 0.54
Compound (SMILES): O=C(NNc1ccc(C(F)(F)F)cn1)c1ccccc1Cl
InChIKey: JIRNTLWLMRPLAY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 13180 nM (pChEMBL 4.880000114440918)
Descriptors: MW 315.68, ALogP 3.51, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Oc1ccc(-c2cnc3c(O)nc(O)nc3n2)cc1
InChIKey: HNJURXDJCHCAST-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 256.22, ALogP 1.2, HBA 7, HBD 3, PSA 112.25, QED 0.6
Compound (SMILES): Cc1c(O)ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c1C
InChIKey: QRUSUZHYKIOUKW-FOCLMDBBSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.34, ALogP 3.67, HBA 5, HBD 2, PSA 99.32, QED 0.67
Compound (SMILES): COc1cc(/C=N/n2cnnc2)cc(I)c1O
InChIKey: LUYJJBGVWZBKSL-LNKIKWGQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 after 60 mins
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 344.11, ALogP 1.48, HBA 6, HBD 1, PSA 72.53, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: RGUGRLMTFNHYLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: QMBCKMBMGKATJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDRRWJXUUKAASS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: MGVFPATWPRNDGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.77, HBA 7, HBD 0, PSA 107.98, QED 0.51
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)nc1
InChIKey: QUOCCWRYMRTUAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): c1cc(Oc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: JSABXXGQYHRWID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: VPIWKKRPOSAHRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WAYSMGBZMUGBIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IXJGVCBAVZVSPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: FEFBYPFLQSSWCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 3.27, HBA 7, HBD 0, PSA 98.98, QED 0.49
Compound (SMILES): c1cnc(Oc2ccc(OCCN3CCCC3)cc2)cn1
InChIKey: DCUHXHDPMHYMCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.35, ALogP 2.74, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccnc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: NOUAQKRFJDKMJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.26, HBA 6, HBD 0, PSA 77.73, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: MPJYOPKKQPYVHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: GZMOHFLTIPOQHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: FCWXIFIYEQGEEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JGIAAMGVHURZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.36, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Clc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: XDAYKTNCSZYIQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.82, ALogP 4.61, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Brc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: HFGGOKLWANRQQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.27, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Nc1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: DIGLKJKJXYQDDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: MIFWSCRZWBRZSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: QXNKKAWIRPNWSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): CS(=O)(=O)N(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: WPWIDUSGQRGIMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)N(c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1)S(C)(=O)=O
InChIKey: AEAGCPUXHQCXSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UVBPJCVBBCXOGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CN(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: NJRWCOYNVWNLFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.35, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: LZCNLEZPKDPKSO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.56, ALogP 3, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: AYMXTWMJUAASDF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.5, ALogP 2.22, HBA 9, HBD 0, PSA 116.51, QED 0.59
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: WMCWRFZUFUHFRB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.53, ALogP 2.61, HBA 9, HBD 0, PSA 116.51, QED 0.57
Compound (SMILES): CCCCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: NRJQNFPQCLDLSO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 473.56, ALogP 3, HBA 9, HBD 0, PSA 116.51, QED 0.48
Compound (SMILES): CC(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: CZAVZXWEZRFGSK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.56, ALogP 2.85, HBA 9, HBD 0, PSA 116.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC5CCCC5)CC4)ncnc32)cc1
InChIKey: DHRDKLVPQRXOQS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 485.57, ALogP 3.14, HBA 9, HBD 0, PSA 116.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC5CCOC5)CC4)ncnc32)cc1
InChIKey: AOGFVKCXWUDFAJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 487.54, ALogP 1.99, HBA 10, HBD 0, PSA 125.74, QED 0.53
Compound (SMILES): CC(C)(C)COC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: QZMJKQWYWOFUDT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.58, ALogP 3.24, HBA 9, HBD 0, PSA 116.51, QED 0.54
Compound (SMILES): CN(C)CCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: AIFHIHRKLSGBNE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 1.76, HBA 10, HBD 0, PSA 119.75, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: FEAQKOJMPVAIBR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by melanophore assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.55, ALogP 3.14, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XTRUQJBVQBUKSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.52, ALogP 2.75, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CCCCCCCCCSCC(=O)N[C@H]1CCOC1=O
InChIKey: BBFNPHOSVOHFJR-ZDUSSCGKSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR transfected with lasB-GFP by luminescence method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.45, ALogP 2.9, HBA 4, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccnc(NC3CCNCC3)n2)cc1
InChIKey: CRLCYUHWQKIZTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 288.78, ALogP 2.96, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: PQYORBMXWUHIGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.87, ALogP 2.63, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: GYDNRCSRFZVIPA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.86, ALogP 1.88, HBA 5, HBD 2, PSA 101.21, QED 0.86
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NCCO)n2)n[nH]1
InChIKey: DAAVOKPTDIEOGM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.31, ALogP 1.44, HBA 6, HBD 4, PSA 109.65, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCCO)n2)n[nH]1
InChIKey: BGZBKWGPSXTOCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 328.42, ALogP 3, HBA 6, HBD 4, PSA 109.65, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCO)n2)n[nH]1
InChIKey: DDUNPQWISLAUDG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 345.47, ALogP 3.68, HBA 6, HBD 3, PSA 97.62, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCN)n2)n[nH]1
InChIKey: LLPSKEYVKZRCJJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.49, ALogP 3.65, HBA 6, HBD 3, PSA 103.41, QED 0.47
Compound (SMILES): CCOc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JWPFCIXQOFVAHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.3, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(Br)cc2cc(-c3ccccc3)c(=O)oc12
InChIKey: BTGXOHHCAXUQJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
Measurement: IC50 = 83.48 nM (pChEMBL 7.079999923706055)
Descriptors: MW 331.17, ALogP 4.23, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3)c(=O)oc12
InChIKey: MZYDUIAIVPQMQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIKey: LGFYJOGTQYJEMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 361.19, ALogP 4.24, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccccc1
InChIKey: URQVILQIFIJNLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=c1oc2c(O)cc(Br)cc2cc1-c1ccccc1
InChIKey: VJODWGRJELWWFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
Measurement: IC50 = 30910 nM (pChEMBL 4.510000228881836)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1oc2c(O)cc(Br)cc2cc1-c1ccc(O)cc1
InChIKey: JRNZENXEHYOMCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.14, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: FMPYGTZFTZZLBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.16, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: MXQUVTBVVBEROT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.72, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(O)C(Cc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: WFCBSAGHROLWRJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.73, ALogP 4.48, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CC(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: GUUJYCWYHBMJMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 2484 nM (pChEMBL 5.610000133514404)
Descriptors: MW 325.19, ALogP 5.36, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2C)cc1
InChIKey: HDZWIFIVSXGBEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.35, ALogP 5.39, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIKey: FGWIQWCSFPANHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.78, ALogP 4.59, HBA 3, HBD 1, PSA 70.32, QED 0.81
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Br)cc1
InChIKey: VIXBOSFBBFQKIJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.23, ALogP 4.69, HBA 3, HBD 1, PSA 70.32, QED 0.76
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIKey: XXLJKNIPVFEZHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.39, ALogP 5.09, HBA 3, HBD 1, PSA 70.32, QED 0.65
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1
InChIKey: IUINAKSQPMKJJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.38, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KJKPJGXGFQYFKV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.75, ALogP 5.13, HBA 3, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(Br)cn2)cc1
InChIKey: USGBHZYCIIHVDP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.19, ALogP 3.61, HBA 4, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1
InChIKey: QPIICQXBXFBNLV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.31, ALogP 2.72, HBA 5, HBD 1, PSA 96.1, QED 0.85
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1
InChIKey: HKFFRSRBKJXQHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.37, ALogP 4.61, HBA 3, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIKey: PWKDPFKRLIKHTE-UUSAFJCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.39, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O
InChIKey: NANAVBKZZAPDSA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCc3nc(-c4ccc(C)cc4)sc32)cc1
InChIKey: RDGSLINMZIQBIF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.56, ALogP 6.16, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OC2CCCC2)cc1
InChIKey: SPFDBRKOJGXYJM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 272.34, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.83