lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C)COCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OMASMFPYACLDGG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.57, ALogP 4.88, HBA 2, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCCOCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWBMCTSZMPYTAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.57, ALogP 4.26, HBA 3, HBD 2, PSA 59.59, QED 0.47
Compound (SMILES): CCCOCCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AFYDOTIPYLHFKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 394.6, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): O=C(NCCCCCOCCOCCOCC(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIKey: PNTLOPPWYLCDFX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.54, ALogP 4.04, HBA 4, HBD 2, PSA 68.82, QED 0.39
Compound (SMILES): CCc1ccc(OCCOCCOCCCCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: ZQIRMANZYPXWII-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.67, ALogP 5.1, HBA 4, HBD 2, PSA 68.82, QED 0.35
Compound (SMILES): COCCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VXOYJDSEHZJOTE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.6, ALogP 3.12, HBA 5, HBD 2, PSA 78.05, QED 0.37
Compound (SMILES): O=C(NCCCCCOCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WRCVFHXJUGYAGY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.6, ALogP 3.16, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): CS(=O)(=O)NCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WEJDINMBOMQSNH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.63, ALogP 2.01, HBA 5, HBD 3, PSA 105.76, QED 0.35
Compound (SMILES): CS(=O)(=O)NCCCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YPJIIDBSRRRANA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.65, ALogP 3.16, HBA 4, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): CCOCCOCCOCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CXVKUFRDNMGSNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 395.58, ALogP 4.09, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): CCOCCOCCOCCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: XQMRRQFMWJMVGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.58, ALogP 3.95, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): CCCCCOC1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VIWCJPKZDQYQRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.56, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CCOCCOCCOC1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: QFZFOAIFCJUCDP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.58, ALogP 3.64, HBA 4, HBD 2, PSA 68.82, QED 0.54
Compound (SMILES): O=C(NC1CCC(OCCCN2CCOCC2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: AQYQDZNJMIVKBI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.61, ALogP 3.3, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): CCOCCOCCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: UBOXNQVQQADXLL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.54, ALogP 4.21, HBA 4, HBD 2, PSA 68.82, QED 0.58
Compound (SMILES): CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: YGPOWVXRZIFBIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.54, ALogP 4.21, HBA 4, HBD 2, PSA 68.82, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DYGFYDWVTAWNJD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 413.56, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1
InChIKey: LSYSLIJSKJGOJX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 417.43, ALogP 5.18, HBA 5, HBD 4, PSA 117.37, QED 0.36
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DCFCBTICZZTNCX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 485.42, ALogP 6.2, HBA 5, HBD 4, PSA 117.37, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1
InChIKey: KADQEUOYNAPXRD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1
InChIKey: DZCUBLTYHLRLAF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 519.87, ALogP 6.85, HBA 5, HBD 4, PSA 117.37, QED 0.23
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIKey: IDBPJJQGJZOVMW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.48, ALogP 5.74, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1
InChIKey: MZWXPLVBKPHKNC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.32, ALogP 5.94, HBA 5, HBD 4, PSA 117.37, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1
InChIKey: XOMNBLZPGBTSHU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.87, ALogP 5.83, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1
InChIKey: KRAIQVKNMMQTGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.41, ALogP 5.46, HBA 5, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DQHFKDYMNMRFQA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.49, ALogP 6.79, HBA 6, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1
InChIKey: LILVTHVLIRBXAU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.52, ALogP 5.9, HBA 6, HBD 4, PSA 117.37, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(N)ccc4F)cc3)cc2[nH]1
InChIKey: KOBWXOJJEJSUST-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.43, ALogP 4.9, HBA 6, HBD 5, PSA 143.39, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)ccc2[nH]1
InChIKey: GUDLICATRRESCW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.43, ALogP 4.88, HBA 6, HBD 5, PSA 154.67, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: UXYOQWHGYMKOQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.49, ALogP 6.36, HBA 5, HBD 4, PSA 100.3, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Cc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: RPRXZJJRLZUSAZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.43, ALogP 5.73, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(CC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: KCJAPLFLYYZXFD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 502.42, ALogP 5.87, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)ccc2[nH]1
InChIKey: LQCMQMYFSPQXKA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1
InChIKey: VSMMGESTZLCGTL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c[n+]3[O-])cc2[nH]1
InChIKey: XAIJULJJMLLWOQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 520.4, ALogP 4.97, HBA 6, HBD 4, PSA 144.31, QED 0.17
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nc3)cc2[nH]1
InChIKey: BDUFSIJFMWAXAX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.4, ALogP 5.51, HBA 5, HBD 4, PSA 121.03, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: KBJVFZCXZGSCFO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.48, ALogP 6.69, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): COC(=O)Nc1nc2ccc([S+]([O-])c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: ZWWMPZYRVRZFEF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.48, ALogP 5.71, HBA 5, HBD 4, PSA 131.2, QED 0.19
Compound (SMILES): COC(=O)Nc1nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: RJOBEDHRAOYOQX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.48, ALogP 5.38, HBA 6, HBD 4, PSA 142.28, QED 0.25
Compound (SMILES): COC(=O)Nc1nc2ccc(C(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: ZTNZIYTUYLFXOO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.42, ALogP 5.77, HBA 5, HBD 4, PSA 125.21, QED 0.2
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CSCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: WXTSUIHQDZTKTM-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.56, ALogP 6.35, HBA 4, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CS(=O)(=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: FYKHCLPQNOQUPQ-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.56, ALogP 5.03, HBA 5, HBD 0, PSA 73.33, QED 0.55
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C
InChIKey: PXXIFHQHWGNCHG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 517.44, ALogP 6.35, HBA 6, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1C
InChIKey: WUFLMFMMXOYRBU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 517.44, ALogP 6.35, HBA 6, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIKey: CLOKCIDZTVIDMJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.46, ALogP 7.07, HBA 6, HBD 3, PSA 101.58, QED 0.24
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[S+]([O-])CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: XCDLIMSDFQHQOO-NNEUHNLYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.56, ALogP 5.36, HBA 4, HBD 0, PSA 62.25, QED 0.43
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: MCIFBFQHUSJYNA-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.49, ALogP 5.63, HBA 4, HBD 0, PSA 48.42, QED 0.56
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: MFBUEIIMPQUOMJ-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.49, ALogP 4.75, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2o1
InChIKey: LSWBBDJKWCZRAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.4, ALogP 6.6, HBA 6, HBD 3, PSA 114.72, QED 0.26
Compound (SMILES): COC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1
InChIKey: XXMJXRZJNGKMJK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.41, ALogP 6.11, HBA 6, HBD 3, PSA 105.99, QED 0.29
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nc2[nH]1
InChIKey: YZBMZVFTUOENSZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12
InChIKey: YWNFFAWWVXOKPA-CEBWBDALSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.49, ALogP 4.75, HBA 4, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4F)cn3)[C@H]12
InChIKey: GEHKUISWEDCPHH-OGXOYPHSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.48, ALogP 4.89, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4)cn3)[C@H]12
InChIKey: SHGMAHKRDGDQMQ-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.94, ALogP 5.27, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): COC(=O)Nc1nc2ncc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NAHMZQCMCNMUAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12
InChIKey: KRERNLAFZQQVRG-CEBWBDALSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.94, ALogP 5.27, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4Cl)cn3)[C@H]12
InChIKey: NXTVZQVDWVOIHU-OGXOYPHSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.39, ALogP 5.92, HBA 4, HBD 0, PSA 48.42, QED 0.54
Compound (SMILES): CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIKey: AMIBKXTXGGNEFX-DDBJRRRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.57, ALogP 6.07, HBA 5, HBD 0, PSA 68.73, QED 0.45
Compound (SMILES): Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: GKOMRRDSXJXWIK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.38, ALogP 5.74, HBA 4, HBD 4, PSA 105.06, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21
InChIKey: BFBXRAKKVQFSOB-IXOSIACLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.56, ALogP 5.34, HBA 5, HBD 0, PSA 68.73, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21
InChIKey: RUTRFXGIZZUUGW-KSVRSTANSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.56, ALogP 5.34, HBA 5, HBD 0, PSA 68.73, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4ccccc4C)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21
InChIKey: HJBJWUJDVYEQFK-FZVWNVEHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.6, ALogP 5.5, HBA 5, HBD 0, PSA 68.73, QED 0.55
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: PSQQJYVAJZSKPM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 487.41, ALogP 6.12, HBA 4, HBD 4, PSA 108.14, QED 0.25
Compound (SMILES): CCOC(=O)N1CCC[C@H]2[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]21
InChIKey: GIKWAZAKBHSRGE-GSRIFJSXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 485.58, ALogP 5.07, HBA 6, HBD 0, PSA 92.52, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccccc4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: BUBCSTHPMRUDOR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.48, ALogP 7.41, HBA 4, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4ccccc4-c4ccc[nH]4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SPDICIKFASBCHA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 614.56, ALogP 8.4, HBA 4, HBD 5, PSA 123.93, QED 0.12
Compound (SMILES): CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIKey: RUVDQLMHCHLHME-DDBJRRRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 478.56, ALogP 5.19, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccc3F)cn2)C1
InChIKey: MDBHFPDDMLNQOY-GACFIWOGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.56, ALogP 5.19, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ODKIFGJQIHHLAP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 539.45, ALogP 7, HBA 5, HBD 4, PSA 121.28, QED 0.17
Compound (SMILES): CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1
InChIKey: PWLHMMSJOIYUHW-XHLUTMRQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.56, ALogP 4.45, HBA 6, HBD 0, PSA 81.62, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WXYYRQNZFXOQGI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.47, ALogP 6.8, HBA 5, HBD 4, PSA 121.03, QED 0.17
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CNCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: RFSXOUSYMFLYNV-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.51, ALogP 5.2, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: MBRMBUVWGVAUBU-AREXFGDPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.54, ALogP 5.55, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): COCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NFUYWPLTEOKUJO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.49, ALogP 5.76, HBA 6, HBD 4, PSA 126.6, QED 0.14
Compound (SMILES): CC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIKey: GEWVWJQBDDWAEJ-GDGGNXDNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 498.55, ALogP 5.46, HBA 4, HBD 0, PSA 59.5, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIKey: QVSDPJCVSNAYKP-SOMGSJBOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 526.6, ALogP 6.1, HBA 4, HBD 0, PSA 59.5, QED 0.45
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: WUNXFRUDUJWGPQ-FKOGTFOSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.58, ALogP 5.85, HBA 4, HBD 0, PSA 59.5, QED 0.47
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: MAXXTCXGFPKCMQ-FKOGTFOSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 474.58, ALogP 4.97, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12
InChIKey: BZGUNGVHGQNCIA-QQCNDWJYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.58, ALogP 4.97, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(N)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: FBLQVORKPRKPTE-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 1, PSA 85.52, QED 0.71
Compound (SMILES): CN1CCN(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: WYSIIHBXZUVHPY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 585.56, ALogP 5.34, HBA 6, HBD 4, PSA 114.62, QED 0.22
Compound (SMILES): CN1CCN(CCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: UPGBUHOFLSJEEI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.58, ALogP 5.82, HBA 6, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): CCNC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIKey: XHORWCJGETUHBJ-DDBJRRRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 477.58, ALogP 4.77, HBA 4, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIKey: MVJOUDCJKKXKMC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 540.52, ALogP 6.26, HBA 6, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1
InChIKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranes
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 1127.28
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(S(C)(=O)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: ZOMCZWSHLMHBCG-AREXFGDPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.59, ALogP 4, HBA 5, HBD 0, PSA 76.57, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIKey: YYJDONITQUOTKO-SOMGSJBOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.65, ALogP 4.78, HBA 5, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(=O)OCc4ccccc4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: OZHIYZKZFSORGK-CCIOITAJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 590.64, ALogP 7.25, HBA 5, HBD 0, PSA 68.73, QED 0.29
Compound (SMILES): COCCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIKey: XNZMQCNPUXLUFV-DXQWTQTISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.59, ALogP 4.82, HBA 6, HBD 0, PSA 77.96, QED 0.41
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N3CCCC3)ccc2[nH]1
InChIKey: OGZDIJGRKKACIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.27, ALogP 3.15, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MJCSHBNDRSZPKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 296.29, ALogP 3.54, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-AOOOYVTPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-NXEZZACHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RJQYEUKBEQAJBR-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.32, ALogP 2.9, HBA 3, HBD 2, PSA 56.33, QED 0.89
Compound (SMILES): C[C@@H]1CC[C@H](CCl)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: KROLVKONLQIYIJ-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.76, ALogP 4.14, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NC(=O)CCl)n1
InChIKey: ZLIAMJQWKIUHTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.79, ALogP 0.51, HBA 8, HBD 3, PSA 98.72, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2N)cs1
InChIKey: NGLJEWVPKWMIAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 270.34, ALogP 0.29, HBA 8, HBD 3, PSA 98.72, QED 0.55
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: DLIQZVFUDBYCQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.41, ALogP 1.58, HBA 8, HBD 3, PSA 98.72, QED 0.5
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NCCC(=O)O)n1
InChIKey: OCDOLYOYOWZOEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.37, ALogP 0.21, HBA 9, HBD 4, PSA 118.95, QED 0.44
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: DDQWMUPDCRTRHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.9, ALogP 2.18, HBA 8, HBD 3, PSA 101.8, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: QABMZNIZCUUCAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.45, ALogP 1.96, HBA 8, HBD 3, PSA 101.8, QED 0.59
Compound (SMILES): O=C(Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIKey: AWGZLVOZDDBKNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.52, ALogP 3.25, HBA 8, HBD 3, PSA 101.8, QED 0.4
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: YGGKROFTECYMOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.48, ALogP 1.88, HBA 9, HBD 4, PSA 122.03, QED 0.42
Compound (SMILES): CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(CC3CCCN(CC)C3)c(=O)c2c1
InChIKey: MFHFVHMRADFDJS-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.64, ALogP 5.04, HBA 6, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(CC3CCCNC3)c(=O)c2c1
InChIKey: QTMCHHWITGOFQV-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.58, ALogP 4.31, HBA 6, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: DFVPKENAGIANKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 829.8, ALogP 4.93, HBA 16, HBD 4, PSA 203.6, QED 0.06
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: BUVYKPYRCDJPQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 760.91, ALogP 4.49, HBA 16, HBD 4, PSA 203.6, QED 0.09
Compound (SMILES): O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIKey: MWLCAVCUTIYDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 885.06, ALogP 7.08, HBA 16, HBD 4, PSA 203.6, QED 0.06
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: XBLLSJVXKUOZNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.93, ALogP 2.5, HBA 9, HBD 2, PSA 125.59, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccccc2)cs1
InChIKey: WDIWPOWDVBIWKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.49, ALogP 2.28, HBA 9, HBD 2, PSA 125.59, QED 0.57
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: QCPPFYUIILHREE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.56, ALogP 3.58, HBA 9, HBD 2, PSA 125.59, QED 0.37
Compound (SMILES): N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: FDDOKWKRYTUZJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.51, ALogP 2.21, HBA 10, HBD 3, PSA 145.82, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: YZWNTTPGTNYHNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.96, ALogP 2.15, HBA 10, HBD 2, PSA 128.1, QED 0.27
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIKey: WTXITEQXXBKUKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.51, ALogP 1.93, HBA 10, HBD 2, PSA 128.1, QED 0.4