lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NGVKQXNJLILPFW-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 2.39, HBA 4, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GAUCVRJLVINBLM-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.49, ALogP 2.39, HBA 4, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OVSRFDPZSPSZOR-IBGZPJMESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.52, ALogP 2.78, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: AVCNNANJOCHIKF-IBGZPJMESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.52, ALogP 2.64, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GXOLJFRWPSOMRZ-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.52, ALogP 2.78, HBA 4, HBD 3, PSA 112.57, QED 0.61
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: YDZNXFWUNLRONX-FQEVSTJZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.54, ALogP 3.17, HBA 4, HBD 3, PSA 112.57, QED 0.45
Compound (SMILES): CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QASGJNZOZYCBGQ-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.57, ALogP 3.56, HBA 4, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1
InChIKey: DJDWNBGULWSWLG-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.55, ALogP 3.31, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1
InChIKey: BITKIWWLFIJBSD-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 438.51, ALogP 3.5, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: YNSXKATXVIZKSB-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.53, ALogP 3.18, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCCc1ccccc1
InChIKey: ZWFVIZGPXNSREN-QHCPKHFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 by colorimetric analysis
Measurement: IC50 = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.56, ALogP 3.22, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NGAIIAIQFJWZDJ-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 5494 nM (pChEMBL 5.260000228881836)
Descriptors: MW 511.44, ALogP 3.93, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: CZSGRURJAABSTP-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 5991 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.43, ALogP 3.94, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LAWJVQIYGPZMHA-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 588.53, ALogP 5.22, HBA 4, HBD 3, PSA 112.57, QED 0.28
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(Cl)cc1
InChIKey: HQVJYNXTKZNYGV-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.98, ALogP 3.84, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1Cl
InChIKey: RSGNLFDKUXBMRT-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486.98, ALogP 3.84, HBA 4, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccc(F)cc1
InChIKey: HBXKDLPCZIPLFA-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by colorimetric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.52, ALogP 3.32, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: GWYLGQNRYIGRDX-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by colorimetric analysis
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 482.56, ALogP 3.19, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): COCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 61.94 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: WQVQASAGIHVFJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.62, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccccc1
InChIKey: BZZVTPZKPMXERH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1
InChIKey: KMQAVDUVVBJBAN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.59, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VGFAMRABAXJUTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 2432.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 514.67, ALogP 5.54, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: VHDLIHHMSRFRJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 5.794 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.57, ALogP 2.97, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 1581.25 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: SLWFEUITEJIEHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.55, ALogP 3.55, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CNC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: RPEMCHYEPZNXLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.47, ALogP 2.38, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1
InChIKey: WVUNKWULDOXHJH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 416.56, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC(C)(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XJTUBPYIIOWNPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 3.396 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.64, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): COCC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LYTGQQFBDSMLSD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.64, ALogP 3.56, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: IHPHOLWJEHZAOF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 779.83 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.69, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1
InChIKey: GBABKPSGHJLCTJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 6.397 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.53, ALogP 3.66, HBA 4, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccncc1
InChIKey: ITYFHVLIAPNWSK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.54, ALogP 3.09, HBA 5, HBD 4, PSA 120.42, QED 0.33
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 60.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)C(O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NXKGLSOWQLOKML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.68, ALogP 3.93, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: YWZDVYPIFZUSBG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 309.74 nM (pChEMBL 6.510000228881836)
Descriptors: MW 605.78, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FKSBYESEMYJJHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.71, ALogP 5.6, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): Cc1cc(CCCC(CC(=O)NO)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 1790.61 nM (pChEMBL 5.75)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): COc1cc(CCCC(CC(=O)NO)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: PCGCWQHPTVXXQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 573.73, ALogP 5.6, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZWHGWUJFPYMQHK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 623.77, ALogP 6.76, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CCc1cc(CCCC(CC(=O)NO)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: FCZUABNOVRUEJK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 6807.69 nM (pChEMBL 5.170000076293945)
Descriptors: MW 571.76, ALogP 6.16, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: ZFQPFNFJKNLTIW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): CNC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)NO)C(C)(C)C
InChIKey: DULNZCIUQFFMOE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.69, ALogP 4.76, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccc2c(c1)Cc1ccccc1-2)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: FLMHRETZLINTLJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.72, ALogP 5.5, HBA 4, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NXBDTIZSKZYBRI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 334.97 nM (pChEMBL 6.46999979019165)
Descriptors: MW 561.7, ALogP 5.74, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NKFQHGPGJWLOIN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 920.45 nM (pChEMBL 6.039999961853027)
Descriptors: MW 473.66, ALogP 4.66, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LOAUOKWVGGODSI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.15, ALogP 6.25, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CNC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: LPZWIAVKYXCHGC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 377.49, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C(NO)C1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): O=C(NO)C1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1
InChIKey: RUZDCFCMYATJSO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 59.02 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1
InChIKey: BSIZUMJRKYHEBR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 4.603 nM (pChEMBL 8.34000015258789)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: XJXOZVKBZZJUHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.75, ALogP 3.79, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: AGBFROYZKVNMRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.72, ALogP 3.39, HBA 7, HBD 1, PSA 93.84, QED 0.45
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(Cl)ncnc2s1
InChIKey: ZUGXGYFPBNSZEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.7, ALogP 3.76, HBA 5, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): Clc1ncnc2sc(Nc3cccc(Br)c3)nc12
InChIKey: ZHQDCGTZBYXLJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 341.62, ALogP 4.25, HBA 5, HBD 1, PSA 50.7, QED 0.71
Compound (SMILES): COc1cc(Nc2nc3c(Cl)ncnc3s2)cc(OC)c1OC
InChIKey: NIQZYMYTVFSKRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.8, ALogP 3.51, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): S=C(NCc1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)ncnc2s1
InChIKey: GMRJTVNCPZHTOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 425.97, ALogP 4.82, HBA 5, HBD 1, PSA 53.94, QED 0.37
Compound (SMILES): Clc1ncnc2sc(NCCN3CCOCC3)nc12
InChIKey: PLUPQORAZWHBMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.79, ALogP 1.48, HBA 7, HBD 1, PSA 63.17, QED 0.86
Compound (SMILES): CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 0.7499 nM (pChEMBL 9.119999885559082)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: WFQFQAQNCYHBTC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): O=C(NO)C1(O)COCCC1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): O=C(NO)C1CC(c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: TUIHSDQRXNNCLL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 38.99 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): COC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FOOIUOKCYUZPDW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 34197.94 nM (pChEMBL 4.46999979019165)
Descriptors: MW 558.72, ALogP 6.07, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(=O)NO)CC(C)C
InChIKey: QYZPDCGWIJYZMN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 1.03, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDNBGABATBOAOY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 by colorimetric analysis
Measurement: IC50 = 749.89 nM (pChEMBL 6.119999885559082)
Descriptors: MW 573.73, ALogP 5.49, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(O)C1C2CC=CC2c2cc(Br)cc3c2N1CC1CC=CC31
InChIKey: LBDYSHXIVYPQCI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Direct binding to His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.26, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3Cl)C2)cc1
InChIKey: CTWMOMKBYLJAHK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.84, ALogP 4.19, HBA 3, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: SEONSDFSIHPWGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 297.39, ALogP 3.43, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: LCWNMXKDPVGZGX-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.41, ALogP 2.79, HBA 7, HBD 2, PSA 74.17, QED 0.77
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: OULZDKXPNGIVQB-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.86, ALogP 3.44, HBA 7, HBD 2, PSA 74.17, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIKey: UTPNFCKIISZMII-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.44, ALogP 2.8, HBA 8, HBD 2, PSA 83.4, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: OKEHJXSCMXPKEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.41, ALogP 3.74, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc1
InChIKey: GCPLTYKAGFKTDB-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 341.44, ALogP 3.1, HBA 7, HBD 2, PSA 74.17, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: BGOMRRIRVJFVFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 342.38, ALogP 3.34, HBA 8, HBD 1, PSA 97.08, QED 0.57
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(N3CCCC3)ncnc2s1
InChIKey: DCQGCLTWVCOPKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.37, ALogP 3.71, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3c(F)cccc3F)nc12
InChIKey: GNNWCSOWJARYCL-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 363.39, ALogP 3.07, HBA 7, HBD 2, PSA 74.17, QED 0.74
Compound (SMILES): Brc1cccc(Nc2nc3c(N4CCCC4)ncnc3s2)c1
InChIKey: YQTYPSIBGJUFHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 376.28, ALogP 4.19, HBA 6, HBD 1, PSA 53.94, QED 0.74
Compound (SMILES): OC[C@@H]1CCCN1c1ncnc2sc(Nc3cccc(Br)c3)nc12
InChIKey: MFGADMHJBQHFPU-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.31, ALogP 3.55, HBA 7, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): COc1cc(Nc2nc3c(N4CCCC4)ncnc3s2)cc(OC)c1OC
InChIKey: NICBIAZGYVMWPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.47, ALogP 3.46, HBA 9, HBD 1, PSA 81.63, QED 0.69
Compound (SMILES): COc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC
InChIKey: FCQRAGAWNCOGCD-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.49, ALogP 2.82, HBA 10, HBD 2, PSA 101.86, QED 0.6
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: PZYDOTXOIYNCTL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.42, ALogP 3.79, HBA 6, HBD 3, PSA 135.63, QED 0.3
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)C(F)(F)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: XXJFOVZZZZWBFG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.43, ALogP 4.42, HBA 6, HBD 3, PSA 135.63, QED 0.19
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(/C=C/P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: KYHIRTBCIMVJCB-MDZDMXLPSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.45, ALogP 4.62, HBA 5, HBD 3, PSA 118.56, QED 0.29
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(/C=C(\F)P(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: IYXCYGXMQOYQNS-WSDLNYQXSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.44, ALogP 4.91, HBA 5, HBD 3, PSA 118.56, QED 0.27
Compound (SMILES): COc1ccc(CCc2cnc3c(N)nc4cc(CCP(=O)(O)O)ccc4c3c2)c(C)c1
InChIKey: QDIIZWCSEUFKCD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.46, ALogP 4.19, HBA 5, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCP(=O)(O)O)cc3C)cc12
InChIKey: VQMOJMMCAWMCAQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.49, ALogP 4.71, HBA 5, HBD 3, PSA 118.56, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)P(=O)(O)O)cc3C)cc12
InChIKey: CNLLFFZUKYCCNQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 515.5, ALogP 5.7, HBA 5, HBD 3, PSA 118.56, QED 0.15
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCP(=O)(O)O)cc3C)cc12
InChIKey: QQUPAJYYIJEWMA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 539.57, ALogP 4.36, HBA 7, HBD 3, PSA 137.02, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)P(=O)(O)O)cc3C)cc12
InChIKey: BKWUSNSMJRGORT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 589.58, ALogP 5.34, HBA 7, HBD 3, PSA 137.02, QED 0.1
Compound (SMILES): Cc1cc(OCCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: SYZAYODKOIQUIP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 523.53, ALogP 4.42, HBA 6, HBD 4, PSA 155.86, QED 0.13
Compound (SMILES): Cc1cc(OCCCC(F)(F)P(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: QZDVNZBJWPXLRH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.53, ALogP 5.41, HBA 6, HBD 4, PSA 155.86, QED 0.1
Compound (SMILES): Cc1cc(OCCOCCOCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: FEMXQTNILSJYNG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 597.61, ALogP 4.07, HBA 8, HBD 4, PSA 174.32, QED 0.08
Compound (SMILES): Cc1cc(OCCOCCOCCC(F)(F)P(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
InChIKey: GYHWHZCJAIQDOJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in Balb/c mouse splenocytes assessed as induction of IL-6 secretion in supernatant after 18 hrs
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 647.61, ALogP 5.05, HBA 8, HBD 4, PSA 174.32, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: UKOFBQYBTQKOPR-SEXBWERRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 805.94, ALogP 6.53, HBA 10, HBD 4, PSA 188.8, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: LDSSDMCSCYRTPV-BPMASKIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 819.96, ALogP 7.09, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: CGWIQTMOZACRHO-JGWWVUOKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 833.99, ALogP 7.48, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): Cc1ccc(O)cc1O
InChIKey: FNYDIAAMUCQQDE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as diphenolase activity by spectrophotometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 124.14, ALogP 1.41, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: PLGAPCRWWULNNY-QIKRQHTMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 848.02, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): CCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: HVQPLOYCSSNTLU-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 862.04, ALogP 8.26, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): CCCCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: QRVIDJDIURURIK-XJYRJERZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 890.1, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(F)(F)F)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: MWGNIDWKJZDTGP-NNPWOPAYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 887.96, ALogP 8.02, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CCC#N)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: URPRLFFYSTWYDI-QIKRQHTMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 859, ALogP 7.37, HBA 11, HBD 4, PSA 212.59, QED 0.1
Compound (SMILES): COC(=O)CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: UOEKLEHHLDJPGK-IKXPDILISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 892.03, ALogP 7.02, HBA 12, HBD 4, PSA 215.1, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CCC(=O)O)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: QFPCIYLEIMVEII-XQCAYWGISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 878, ALogP 6.93, HBA 11, HBD 5, PSA 226.1, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: XSZNVZHMIMRTSW-AVNCCPHYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 848.02, ALogP 7.72, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: KSSPCKOUBGFLGY-AVNCCPHYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 846, ALogP 7.48, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: ZTKDISPEEJLVLZ-DYSJQOLXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 860.03, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: ZHDQPFPOWUOIDN-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 874.06, ALogP 8.26, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: WRCDRUFXYBYOMQ-MOKNKNHJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 888.08, ALogP 8.65, HBA 10, HBD 4, PSA 188.8, QED 0.1