lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: YKROMFXYBBYDLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.32, ALogP 3.12, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: BPIAKNZODYMQSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.29, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: ZJGZMIKREDOSOI-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4362 nM (pChEMBL 5.360000133514404)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.49
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: QOTHSGGBIBMIIM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 5.58, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: NAGYTHZNOCSROX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 6.22, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): CCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: AIWGKAXWPUWNNC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.07, HBA 3, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: LOSCOCADDAFDQI-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: XBDSEOYFFKGCSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.94, HBA 1, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: NKZOBXCTVKAVPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JHNAQAVZQKWQRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5333 nM (pChEMBL 5.269999980926514)
Descriptors: MW 534.62, ALogP 3.41, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: LOSCOCADDAFDQI-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: KPXVSFMQOAWOEC-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.67, ALogP 4.55, HBA 10, HBD 2, PSA 139.63, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: KPXVSFMQOAWOEC-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 585.67, ALogP 4.55, HBA 10, HBD 2, PSA 139.63, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccccc1)c1ccccc1-3
InChIKey: SGEMKLMMAJBEMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.93, HBA 2, HBD 1, PSA 45.33, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: VPYQLUBFHONSEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.41, ALogP 2.64, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: LHKWYVSHKLEEJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 461.45, ALogP 3.17, HBA 7, HBD 2, PSA 97.2, QED 0.62
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIKey: ZNGUTQNFFCSZCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.33, ALogP 6, HBA 1, HBD 1, PSA 36.1, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)Cc3c([nH]c4ccc(Br)cc34)-c3ccccc32)cc1
InChIKey: JHJLYILMESERSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.33, ALogP 5.7, HBA 2, HBD 1, PSA 45.33, QED 0.44
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: YKHJGTINLIVMSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 461.45, ALogP 3.17, HBA 7, HBD 2, PSA 97.2, QED 0.62
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: ZAEPCTWTCFBKRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 467.43, ALogP 2.98, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
InChIKey: VZNNJZGVQVNHCM-CDNLURBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 633.74, ALogP 1.54, HBA 8, HBD 6, PSA 166.45, QED 0.15
Compound (SMILES): CN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIKey: COBIADBVPGXSFP-OHMLLRHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 589.58, ALogP 5.73, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: RJGLKNSJUHURHU-QZTJIDSGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 510.48, ALogP 4.07, HBA 8, HBD 2, PSA 110.09, QED 0.42
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: XFWJNKPDHNMLIO-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.51, ALogP 2.87, HBA 7, HBD 1, PSA 88.93, QED 0.7
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-NVHWNKAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
InChIKey: FVOYQCUKGQGDKH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 294.36, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-LZITZJIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: BROUFXKDLPNALC-GTJCPKOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.45, ALogP 3.35, HBA 5, HBD 5, PSA 110.69, QED 0.39
Compound (SMILES): CC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: VWYPSWDBTYIGDI-CRAIPNDOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 365.48, ALogP 3.01, HBA 5, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: VBTOPTREEDAWSQ-CXAGYDPISA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.48, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): COCCOCCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: PVSGKYWYWGWPIF-WZRJCJTJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 566.5, ALogP 4.66, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: ZUUDJPWGLNVXOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.47, ALogP 3.93, HBA 8, HBD 2, PSA 110.09, QED 0.43
Compound (SMILES): CC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: PUGMRQMXTZPAIZ-RHSMWYFYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.45, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIKey: BXWXGVCDVQYCNW-HVHHDALESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 590.57, ALogP 4.25, HBA 5, HBD 3, PSA 76.71, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: QYRNAZNHSSTFBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: FBJORBQVOXYGJP-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: FYHKPZFIVNTTHR-ZZWVMVCISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: GXVMSDLIIROULV-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)n(C)n1
InChIKey: LLIYAZFYRUESNK-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 395.51, ALogP 2.51, HBA 7, HBD 1, PSA 84.63, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: IBRCKRMEQSGILN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: GBTSKWANNRXPIL-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.2, QED 0.64
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)no1
InChIKey: LRZBUWUBWWKUDL-SJKOYZFVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 382.47, ALogP 2.77, HBA 7, HBD 1, PSA 92.84, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2cn3ccccc3n2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JSAHYUSOARFYAP-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 417.52, ALogP 3.12, HBA 7, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@H]1CN(Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-KXBFYZLASA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: GBTSKWANNRXPIL-ZIAGYGMSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4632 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.2, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1
InChIKey: KPSKKPDRNSLZRB-HOTGVXAUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4052 nM (pChEMBL 5.389999866485596)
Descriptors: MW 473.46, ALogP 3.32, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: STXRQVNFUFZKSJ-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.49, ALogP 3.47, HBA 5, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): Cc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIKey: GYKSGQMBFSLYGY-OXQOHEQNSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.52, ALogP 3.78, HBA 5, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@H]4C[C@@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)NC1CC1
InChIKey: KPSKKPDRNSLZRB-HZPDHXFCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.46, ALogP 3.32, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NAOQNYFVXDLIDP-NXKDEWIBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 534.48, ALogP 3.6, HBA 5, HBD 5, PSA 110.69, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: RJGLKNSJUHURHU-ROUUACIJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.48, ALogP 4.07, HBA 8, HBD 2, PSA 110.09, QED 0.42
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: HXOYNKLVHFVKKC-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.48, ALogP 2.87, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: MWFQVRDQNUNZLC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.35, ALogP 3.87, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KYPWLTXIHUQMGA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.36, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KOVACENWBVASDG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)C[C@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HVGWIPGYAZVMDB-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 0.78, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: HDXADAWBGFXTBW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.31, ALogP 3.33, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)O[C@@]2(C3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NFZPVCJATUZNDG-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.89, ALogP 1.6, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): O=C(O)CSCCc1ccc(-c2ccccc2)cc1
InChIKey: VNCUHIXOCDBZGU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 272.37, ALogP 3.71, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)C[S+]([O-])CCc1ccc(-c2ccccc2)cc1
InChIKey: JPUWBNMOSGBVRW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.37, ALogP 2.73, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): O=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: PPYPHJNYICUMPA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.37, ALogP 2.4, HBA 3, HBD 1, PSA 71.44, QED 0.89
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: WAQGXNYSPYKOPK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.44, ALogP 4.69, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2ccc(CCC(O)CC(=O)O)cc2)c1
InChIKey: WILNYVYWCSPWAP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: YDAZWMGCTBJQEO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)oc2ccccc23)cc1
InChIKey: NNDUJQBMMUXFHC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.41, ALogP 5.02, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OEACPQMNTMJNAD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 4.91, HBA 3, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1O
InChIKey: VPOFFCAWPSKAPK-KGENOOAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.44, ALogP 1.66, HBA 5, HBD 2, PSA 68.17, QED 0.61
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AIHPHWKEGLUENQ-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 after 60 mins by fluorimetric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 413.54, ALogP 4.03, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XXZWGNHHYJXUFA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.45, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1
InChIKey: GKTAHEIFHHAQAK-RCCKNPSSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.44, ALogP 1.95, HBA 4, HBD 1, PSA 47.94, QED 0.65
Compound (SMILES): CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: QSVVRYPBRVSBDL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.37, ALogP 3.32, HBA 3, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: UCRQQCAIDRYGNO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.42, ALogP 3.84, HBA 3, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccncc2)cc1
InChIKey: TZHJNXZNYZBVDK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.32, ALogP 2.52, HBA 3, HBD 2, PSA 70.42, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(OC)c1)n1ccc2ccccc21
InChIKey: FQEQHKRYLKAFDD-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.4, ALogP 2.82, HBA 4, HBD 2, PSA 46.42, QED 0.74
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Br)c1)n1ccc2ccccc21
InChIKey: PHMNKJGYIDQICY-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.27, ALogP 3.57, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(Cl)c21
InChIKey: YLXJJHBNSKFHOT-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(C)cccc21
InChIKey: VLLHQEDHCOUXKK-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(C(F)(F)F)c1)n1ccc2ccccc21
InChIKey: CNZYWYSSMUKCGY-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.37, ALogP 3.83, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(C)ccc21
InChIKey: HEBFYRLCWBRALV-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): Cc1c2cc(O)c(O)cc2cc2c3ccc(O)c(O)c3cc[n+]12.[Cl-]
InChIKey: KDCYEOXMDYYZDL-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 308.31, ALogP 2.86, HBA 4, HBD 4, PSA 85.02, QED 0.17
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1cc(C)c2ccccc21
InChIKey: SPBUAQRRWQFNRI-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PSRRUEPWXFJQOG-DXXRHUJXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 587.79
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-]
InChIKey: LBNLQYBVYOXOON-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.37, ALogP 3.4, HBA 4, HBD 2, PSA 62.8, QED 0.33
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(C)c21
InChIKey: OCYLDAPFNOMBGQ-MJGOQNOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.39, ALogP 3.26, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(F)cccc21
InChIKey: BTTZJAYHAIJMSO-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1Cl)n1ccc2ccccc21
InChIKey: DGZJTKQIMNNTQO-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Cl)c1)n1ccc2ccccc21
InChIKey: UIJBKUNWEPERDV-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(F)ccc21
InChIKey: DQPHXSWTVKEOEO-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21.[Cl-]
InChIKey: LEFFOXIYHMEMMB-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.31, ALogP 2.79, HBA 4, HBD 4, PSA 84.8, QED 0.23
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(Cl)cc1)n1ccc2ccccc21
InChIKey: KDLATVNCFJVLBE-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.82, ALogP 3.46, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1F)n1ccc2ccccc21
InChIKey: OSJVAFCFAQCABQ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(F)cc21
InChIKey: QLJOCRJOIIVENA-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CLZGVQMOEWULAZ-XSEFMFLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.52, ALogP 2.43, HBA 8, HBD 2, PSA 104.71, QED 0.51
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIKey: FUNHZIMGEJKDET-MNPDLOSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 583.8
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CYXOVJGWTISSSU-ZXSZDXTFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 711.93
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PKWYNQKMEONYAL-CNTBMXMRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 627.71, ALogP 4.15, HBA 10, HBD 1, PSA 127.85, QED 0.22
Compound (SMILES): CCc1cn([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc12
InChIKey: JHNQGHUWSOJCOC-UXHICEINSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.42, ALogP 3.51, HBA 3, HBD 2, PSA 37.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIKey: WLILWEIYLCPPKG-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(F)cc1)n1ccc2ccccc21
InChIKey: AKRRCLREANRVLZ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.36, ALogP 2.95, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1C)n1ccc2ccccc21
InChIKey: MPFXFPLOFFDVSF-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(F)c21
InChIKey: XQGCYOUBZLLPMY-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.35, ALogP 3.09, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(Br)cccc21
InChIKey: SKJWCGCNEAHUQZ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c(Cl)cccc21
InChIKey: SQRPNDYXHFVWJL-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Br)ccc21
InChIKey: VWWGPYFAWGEBAY-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(Br)cc21
InChIKey: NREAZRDUCYUONQ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COC(C)=O)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: FHVJGMXAQMTCSW-MNPDLOSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 515.56, ALogP 3, HBA 9, HBD 1, PSA 110.78, QED 0.36
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(C)c1)n1ccc2ccccc21
InChIKey: UUZFTXGGHPBIFW-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cccc(Br)c21
InChIKey: TUHQZGVWJDBKNN-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.26, ALogP 3.71, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CNCC[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: VDFAJYFMKVKZLC-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 264.37, ALogP 3.84, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): CNCC[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIKey: FFMLDCYSPNMTJA-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 282.36, ALogP 3.98, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Cl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3CN1CC2
InChIKey: KTIPNRVQZXOPBP-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.16, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(C)cc1)n1ccc2ccccc21
InChIKey: SGVYOOIAHHLONY-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(Cl)ccc21
InChIKey: MYBQVBFITHURNS-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): COc1cc2cc(-c3ccc(O)c(O)c3)nc(C)c2cc1OC.Cl
InChIKey: OKDQXZSKQMUSAA-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 3.64, HBA 5, HBD 2, PSA 71.81, QED 0.72
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(Cl)cc21
InChIKey: CXPIEWAMVILDLK-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CC1(C)O[C@@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIKey: HZWJSPQRTMLPAY-DTGGKOQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 543.73