lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1
InChIKey: UBNSODBHXVTOOB-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.5, ALogP 3.4, HBA 6, HBD 1, PSA 85.4, QED 0.69
Compound (SMILES): CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)cc1
InChIKey: ALSIYHKELLVYMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 4.38, HBA 3, HBD 3, PSA 69.81, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNCC(F)(F)F)cc3)[nH]n2)c1
InChIKey: XNUGQQDGTQJPAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.45, ALogP 4.53, HBA 3, HBD 3, PSA 69.81, QED 0.53
Compound (SMILES): CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)n[nH]2)cc1
InChIKey: TXDVLJPWDLIFHD-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 387.49, ALogP 3.88, HBA 4, HBD 3, PSA 93.6, QED 0.57
Compound (SMILES): CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1
InChIKey: GOFDARSHJJLGRM-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.47, ALogP 4.15, HBA 5, HBD 2, PSA 90.95, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: HZPGURGJRBWQDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.53, ALogP 4.42, HBA 5, HBD 2, PSA 76.39, QED 0.59
Compound (SMILES): N#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: KLLMAOKFQYIYBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.48, ALogP 3.53, HBA 6, HBD 2, PSA 100.18, QED 0.57
Compound (SMILES): CC(C)(C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: WWJPXQHKUSHQQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 444.54, ALogP 4.31, HBA 6, HBD 2, PSA 100.18, QED 0.56
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIKey: LSEXYAQECWMUPY-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.51, ALogP 3.92, HBA 6, HBD 2, PSA 100.18, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: QHDATSVKOLPQLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.48, ALogP 3.45, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KLCHUAUMSZUJEX-KXBFYZLASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.51, ALogP 1.62, HBA 7, HBD 1, PSA 106.94, QED 0.34
Compound (SMILES): C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BGUXTVRZPYKBBN-KXBFYZLASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.45, ALogP 3.64, HBA 7, HBD 1, PSA 112.93, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MEGFCBVTRXVKDO-KKSFZXQISA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.54, ALogP 2.01, HBA 7, HBD 1, PSA 106.94, QED 0.33
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KPFZRWSNHNPUHB-SBUREZEXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 562.5, ALogP 3.21, HBA 7, HBD 1, PSA 106.94, QED 0.25
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: QGHSUDAHRCBUBZ-XDHUDOTRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 561.51, ALogP 4.7, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(NCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: MILMZYRMOZEUPR-HJPURHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 562.5, ALogP 3.61, HBA 7, HBD 2, PSA 115.73, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: KFGJNQLPIZMSFB-XDHUDOTRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 595.06, ALogP 5.06, HBA 6, HBD 1, PSA 103.7, QED 0.17
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UDTXDKDGZMYOBK-DFBJGRDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 541.09, ALogP 4.35, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: AFXZHRNVMMQHOL-XDHUDOTRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 589.5, ALogP 4.29, HBA 6, HBD 1, PSA 103.7, QED 0.24
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JAPLGNWCNXCEJT-XDHUDOTRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 545.05, ALogP 4.18, HBA 6, HBD 1, PSA 103.7, QED 0.26
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2C(F)(F)F)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: JGAIDLBSMBNOAG-XDHUDOTRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 578.6, ALogP 4.55, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: IXKRFERDVUXQLW-DFBJGRDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 524.63, ALogP 3.84, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: AYZCFZMCYDMFMY-DFBJGRDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 574.64, ALogP 4.72, HBA 6, HBD 1, PSA 103.7, QED 0.18
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: HUWMGZNULSXXSW-PPHZAIPVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 600.68, ALogP 5.29, HBA 6, HBD 1, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: NYJKRUFCTNREQN-LVXARBLLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 520.67, ALogP 4.01, HBA 6, HBD 1, PSA 103.7, QED 0.27
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)cn1
InChIKey: SOTNGZPOQMJOPI-BVZFJXPGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
InChIKey: PQEGPXRQOCZFEH-DFBJGRDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: YAQNYFRHXMKRGE-HJPURHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 527.69, ALogP 3.46, HBA 8, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)cn1
InChIKey: ICCQWMPCYVXIPA-DFBJGRDBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 521.66, ALogP 3.4, HBA 7, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ncc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: WTIUPHRWVGHPRH-HJPURHCSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 596.05, ALogP 4.46, HBA 7, HBD 1, PSA 116.59, QED 0.18
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: SVXOKXGEZUGFFS-UUOWRZLLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 575.63, ALogP 4.11, HBA 7, HBD 1, PSA 116.59, QED 0.19
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: BWHNAQMOABQLDB-BVZFJXPGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 605.15, ALogP 3.45, HBA 8, HBD 1, PSA 137.84, QED 0.22
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1
InChIKey: PDHFGTGPEOIGCF-SBUREZEXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 510.64, ALogP 2.43, HBA 8, HBD 1, PSA 121.52, QED 0.28
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-NBFOKTCDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: FSXHELJSQFRYHW-WVQRXBFSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-RUINGEJQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: PJAVYAJQOLCAOO-LRHAYUFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 400.52, ALogP 1.15, HBA 5, HBD 2, PSA 123.4, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-IBYPIGCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 4964 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
InChIKey: BGDPHHMFGCHIEB-XPKAQORNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.55, ALogP 1.19, HBA 5, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-NBFOKTCDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 9711 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2
InChIKey: ACAYLVCPBSTIHV-WVQRXBFSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.5, ALogP 1.47, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-CMRZQDLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C
InChIKey: VUWSFOHOCYLFCT-XLJWCVSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydration assay
Measurement: Ki = 4382 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.53, ALogP -0.25, HBA 8, HBD 1, PSA 141.55, QED 0.73
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)O)Cc1cc(F)c(F)cc1F
InChIKey: SWYOAVDSKIKHMN-NGBPQLLPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.35, ALogP 1.35, HBA 4, HBD 2, PSA 83.63, QED 0.79
Compound (SMILES): COC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: ZFARZBFCWQXUEO-QNAPOOHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 362.37, ALogP 1.44, HBA 5, HBD 1, PSA 72.63, QED 0.63
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCC(=O)O)Cc1cc(F)c(F)cc1F
InChIKey: WOBGYAIWNDXNOL-RLVYXKAOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 405.4, ALogP 0.47, HBA 5, HBD 3, PSA 112.73, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: VTIJFMYSMRMGJB-QPSJMSKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 433.45, ALogP 0.94, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CN(C)C(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: UGWSVBCEPRSPNW-JQXFSTLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.42, ALogP 1.35, HBA 4, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCOCC1)Cc1cc(F)c(F)cc1F
InChIKey: RWYAQVWGWPOYEC-UEUZSHJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 417.45, ALogP 1.12, HBA 5, HBD 1, PSA 75.87, QED 0.73
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCNCC1)Cc1cc(F)c(F)cc1F
InChIKey: GZGWJWRJHKSFGD-UEUZSHJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.47, ALogP 0.7, HBA 5, HBD 2, PSA 78.67, QED 0.69
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F
InChIKey: DEZXMKKMSODBPR-LXGHZNGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.45, ALogP 2.17, HBA 5, HBD 2, PSA 88.57, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: NGZZRNQZCOOQHZ-NBDGTZBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.49, ALogP 2.58, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F
InChIKey: AGAOGDLZRGHECZ-VQISVFHGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.48, ALogP 1.98, HBA 5, HBD 2, PSA 88.32, QED 0.65
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AKZUJFHJLDTYHW-UTXBAKTLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.49, ALogP 2.29, HBA 5, HBD 3, PSA 95.66, QED 0.56
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: OYWKBRFETHNTIU-NBDGTZBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.5, ALogP 2.28, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): CCOC(=O)COc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: NFAHWEUEOAAQSM-FPDMAROZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.58, ALogP 2.52, HBA 7, HBD 2, PSA 110.96, QED 0.33
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(OCC(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: ODZNTZOWOBNYPK-YXZNYDIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 511.52, ALogP 2.05, HBA 6, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CCOC(=O)COc1cccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl
InChIKey: AHZPCHIMDHLWOY-FPDMAROZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 539.58, ALogP 2.52, HBA 7, HBD 2, PSA 110.96, QED 0.33
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1cccc(OCC(=O)O)c1)Cc1cc(F)c(F)cc1F
InChIKey: NHZRVCHNPGZUJM-YXZNYDIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 511.52, ALogP 2.05, HBA 6, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CCOC(=O)C1COc2cc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)ccc2O1.Cl
InChIKey: SPSJYTVMNHHFNU-MKTXYTBSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 567.59, ALogP 2.28, HBA 8, HBD 2, PSA 120.19, QED 0.35
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc2c(c1)OCC(C(=O)O)O2)Cc1cc(F)c(F)cc1F
InChIKey: GQGKZXFMPUHGDE-KRNMVPSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 539.53, ALogP 1.81, HBA 7, HBD 3, PSA 131.19, QED 0.43
Compound (SMILES): CCOC(=O)C1Oc2ccc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc2O1.Cl
InChIKey: BYCNNESRBOCZLP-XDTYDRSUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.56, ALogP 2.24, HBA 8, HBD 2, PSA 120.19, QED 0.36
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc2c(c1)OC(C(=O)O)O2)Cc1cc(F)c(F)cc1F
InChIKey: MZOKVSWGMWWEGE-VTLFYLDESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.51, ALogP 1.76, HBA 7, HBD 3, PSA 131.19, QED 0.44
Compound (SMILES): CC(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: KOLCMUBQCVGSJB-YDIZIPNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 525.55, ALogP 2.43, HBA 6, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: NNCLQAWPULZMKY-IUCRNYMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 539.58, ALogP 2.82, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(OC(Cc2ccccc2)C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: JDKWBDBKBPXAOR-VLNULLTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 601.65, ALogP 3.66, HBA 6, HBD 3, PSA 121.96, QED 0.27
Compound (SMILES): CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: ZIPBLKFAKRBQKW-RPOQZWNMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.6, ALogP 3.07, HBA 6, HBD 3, PSA 121.96, QED 0.37
Compound (SMILES): CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
InChIKey: ARLIQBRYLXYYRV-DRJRLWMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 581.66, ALogP 3.55, HBA 7, HBD 2, PSA 110.96, QED 0.29
Compound (SMILES): CC(C)C(C(=O)O)N(C)c1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: RXSQYUNMLGUJDZ-XYRFVEAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.65, ALogP 3.13, HBA 6, HBD 3, PSA 115.97, QED 0.36
Compound (SMILES): CCOC(=O)C(C(C)C)N(C)c1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: BZBIAWBKMFQBPC-BWABLSJJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 594.7, ALogP 3.61, HBA 7, HBD 2, PSA 104.97, QED 0.29
Compound (SMILES): CC(C)(Nc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: NSEPJDIZVXGYLG-IUCRNYMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.59, ALogP 2.86, HBA 6, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(C)Nc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: RJLDZKYGHDYTJL-YXEIYXCVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.65, ALogP 3.34, HBA 7, HBD 3, PSA 113.76, QED 0.28
Compound (SMILES): CC(C)C(Nc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-RPOQZWNMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): CCOC(=O)C(Nc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
InChIKey: SMZQAMWQTGREOW-DRJRLWMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.67, ALogP 3.58, HBA 7, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: WGTQOPKMWHLPHY-OZWXPUTRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
InChIKey: SMZQAMWQTGREOW-NTPUDNGRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.67, ALogP 3.58, HBA 7, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CC(C)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O
InChIKey: ZUNWVBNRQTWJFD-LAMXGVLKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): N[C@H]1CN(c2cc(-c3cc(F)cc(F)c3F)ncn2)C[C@@H]1c1ccccc1
InChIKey: FJQSYSMMQVIFQP-WBVHZDCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCC1=O
InChIKey: AHMISODBMDDBSB-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.37, ALogP 1.7, HBA 5, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O
InChIKey: ZSJZHAJFTNGTOQ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.4, ALogP 2.09, HBA 5, HBD 1, PSA 75.35, QED 0.81
Compound (SMILES): N[C@H]1CN(c2cc(N3CCc4nocc4C3)ncn2)C[C@@H]1c1ccccc1
InChIKey: NHALEDNWDATFQS-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.44, ALogP 1.96, HBA 7, HBD 1, PSA 84.31, QED 0.76
Compound (SMILES): N[C@H]1CN(c2cc(N3CCc4nocc4C3)ncn2)C[C@@H]1N1CCCC1=O
InChIKey: ZFVTUVIVTMWRSE-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.43, ALogP 0.17, HBA 8, HBD 1, PSA 104.62, QED 0.82
Compound (SMILES): N[C@H]1CN(c2cc(N3CCc4nocc4C3)ncn2)C[C@@H]1N1CCCCC1=O
InChIKey: FMEOYYNNCIVCTM-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.46, ALogP 0.56, HBA 8, HBD 1, PSA 104.62, QED 0.82
Compound (SMILES): N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1c1ccccc1
InChIKey: XLUFMQGEYVJJTG-CABCVRRESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.39, ALogP 1.98, HBA 5, HBD 2, PSA 67.07, QED 0.9
Compound (SMILES): N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCC1=O
InChIKey: LHPVKAQXRWDGKP-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.38, ALogP 0.19, HBA 6, HBD 2, PSA 87.38, QED 0.83
Compound (SMILES): N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCCC1=O
InChIKey: FWCJGYLNPZAQHS-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 316.41, ALogP 0.58, HBA 6, HBD 2, PSA 87.38, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1
InChIKey: WFQMLNDMSHISPI-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.44, ALogP 1.08, HBA 7, HBD 1, PSA 97.47, QED 0.86
Compound (SMILES): N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O
InChIKey: SMUMZRSAMBQLRE-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 338.42, ALogP 1.07, HBA 6, HBD 1, PSA 88.24, QED 0.9
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O
InChIKey: BCHZEUXVXZHVAQ-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.42, ALogP 0.85, HBA 6, HBD 1, PSA 78.59, QED 0.85
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CCCCC1=O
InChIKey: IGRHEHQIUFOEHV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.4, ALogP 0.25, HBA 7, HBD 1, PSA 91.48, QED 0.82
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: RERVIROBQHWDJL-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 402.4, ALogP 1.1, HBA 6, HBD 1, PSA 78.59, QED 0.76
Compound (SMILES): N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O
InChIKey: UOCHFMVPMIYRHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.38, ALogP 0.49, HBA 7, HBD 1, PSA 91.48, QED 0.73
Compound (SMILES): Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIKey: WIIAQQPQDFVUFY-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.42, ALogP 1.4, HBA 6, HBD 1, PSA 78.59, QED 0.75
Compound (SMILES): Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1
InChIKey: MBFRJCJPZMFFMU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 291.74, ALogP 1.31, HBA 3, HBD 2, PSA 99.29, QED 0.66
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3cccc(OC(F)(F)F)c3)cn2)n1
InChIKey: RLIOGLONFBOCIA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.32, ALogP 2.82, HBA 6, HBD 1, PSA 73.97, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccn(C)n2)ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: DUTKICDSXNUMBM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 363.34, ALogP 3.24, HBA 5, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3cccc(C(F)(F)F)c3)cn2)n1
InChIKey: FZLHAQOWUUFKCS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.32, ALogP 2.94, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)cn2)n1
InChIKey: HAZKXILNWGLHKQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.76, ALogP 3.59, HBA 5, HBD 1, PSA 64.74, QED 0.75
Compound (SMILES): Cn1ncc(NC(=O)c2cn(Cc3cccc(C(F)(F)F)c3)cn2)n1
InChIKey: XWXJCCLNDUXMPC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.3, ALogP 2.33, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3cccc(Cl)c3)cn2)n1
InChIKey: NQRFBLBMZZNQMU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.76, ALogP 2.57, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cn1cnc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)cn2)n1
InChIKey: VUOVMAJLKDASEV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.75, ALogP 2.98, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): Cn1ccc(NC(=O)c2cn(CC3(CC4CC4)CCC3)cn2)n1
InChIKey: ICMCZTUJKRLGGL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 313.41, ALogP 2.84, HBA 5, HBD 1, PSA 64.74, QED 0.89
Compound (SMILES): Cn1ccc(NC(=O)c2cn(CCc3ccccc3Cl)cn2)n1
InChIKey: DHTQTCDGGVOYOY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.79, ALogP 2.77, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): CC(=O)NCCNC(=O)c1cn(Cc2ccc(F)c(C(F)(F)F)c2)cn1
InChIKey: JFAARJDEYWKLQP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.32, ALogP 1.96, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): Cn1ccc(NC(=O)c2cnn(Cc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: ACFDGEIOKJPZDC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.76, ALogP 3.59, HBA 5, HBD 1, PSA 64.74, QED 0.75
Compound (SMILES): Cn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(C(F)(F)F)c3)nn2)n1
InChIKey: ZRBNOTIGSBWAMK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.75, ALogP 2.98, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): Cn1ccc(NC(=O)c2ncn(Cc3cccc(C(F)(F)F)c3)n2)n1
InChIKey: WQYFWLITGIGCJR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.3, ALogP 2.33, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): Cn1ccc(NC(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)n1
InChIKey: GDHPWVSMSXBXQK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.32, ALogP 2.94, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C.[I-]
InChIKey: RVWOHCBHAGBLLT-UHFFFAOYSA-M
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1
InChIKey: VWGKSBAVRZYWGP-OYHYZBQNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 697.51, ALogP -1.74, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1
InChIKey: JWZHBTRKRUMAIX-OYHYZBQNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 731.52, ALogP -1.04, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: JGKVLOVOUVLRSP-ULYLSQCDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 673.51, ALogP 0.89, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: HEYCUIPMGIINHR-IWMLSVQMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 709.49, ALogP 1.48, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): CCOC(=O)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChIKey: YXBDCYDMXMSFAK-KAZGAHJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 580.67, ALogP 3.58, HBA 7, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CCOC(=O)[C@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChIKey: YXBDCYDMXMSFAK-DSSGHVNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 580.67, ALogP 3.58, HBA 7, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CC(C)[C@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O
InChIKey: ZUNWVBNRQTWJFD-WSNNEZGNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.62, ALogP 3.1, HBA 6, HBD 4, PSA 124.76, QED 0.32
Compound (SMILES): CCOC(=O)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChIKey: YXBDCYDMXMSFAK-WMTVXVAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 after 60 mins by fluorescence plate reader
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 580.67, ALogP 3.58, HBA 7, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SOOAIMVOTCSILP-IPNZSQQUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.55, ALogP 7.08, HBA 2, HBD 1, PSA 29.46, QED 0.44