lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccccc1
InChIKey: JGLOGDIUSBZLOV-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 = 1 nM (pChEMBL 9)
Descriptors: MW 439.56, ALogP 3.69, HBA 4, HBD 4, PSA 107.53, QED 0.33
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 = 50 nM (pChEMBL 7.300000190734863)
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 = 5105.05 nM (pChEMBL 5.289999961853027)
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 = 84 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 = 11 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 = 54 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 = 3.4 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 = 15 nM (pChEMBL 7.820000171661377)
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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.69, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
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 = 6.4 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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.54, ALogP 3.09, HBA 5, HBD 4, PSA 120.42, QED 0.33
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCC1
InChIKey: OFJQHDDSKOHCOJ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.58, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCCC1
InChIKey: WTMNDZGXJUPIBE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.6, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)NO)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: DJWZYQPRHLAHAP-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 543.71, ALogP 5.13, HBA 4, HBD 4, PSA 107.53, QED 0.19
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 = 0.4 nM (pChEMBL 9.399999618530273)
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 = 270 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 = 310 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 = 34 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 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 = 1700 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(CCCc1ccccc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HMXIGWYKQCGDNX-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.68, ALogP 4.96, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): CC(NC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDHGHVZOCBQJRL-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 = 51999.6 nM (pChEMBL 4.28000020980835)
Descriptors: MW 611.71, ALogP 6.62, HBA 4, HBD 4, PSA 107.53, QED 0.14
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 nM (pChEMBL 7.389999866485596)
Descriptors: MW 623.77, ALogP 6.76, HBA 4, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CNC(=O)C(NC(=O)C(CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C
InChIKey: FHLVTPHOAMUXFU-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 = 1 nM (pChEMBL 9)
Descriptors: MW 467.61, ALogP 3.77, HBA 4, HBD 4, PSA 107.53, QED 0.32
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 = 6800 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 = 210 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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.69, ALogP 4.76, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCCCCCCCCC(CC(=O)NO)C(=O)NC(C(=O)NC(C)c1ccccc1)C(C)(C)C
InChIKey: MSDABIFBXLTNAU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 475.67, ALogP 5.05, HBA 4, HBD 4, PSA 107.53, QED 0.16
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 = 11 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 = 335 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 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 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 = 0.4 nM (pChEMBL 9.399999618530273)
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 = 28 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 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 = 4.6 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 17800 nM (pChEMBL 4.75)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 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 = 0.7 nM (pChEMBL 9.149999618530273)
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 = 6.6 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(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: VAQVSMUJBPTVIS-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CNC(=O)C(NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-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 nM (pChEMBL 8)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
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 = 110 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 = 6.6 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 = 12 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 = 39 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 = 34200.3 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 = 6 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 = 750 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(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cccc3c2N1CC1CC=CC31
InChIKey: LINVDAPEIYDTLW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.99, ALogP 5.41, HBA 5, HBD 1, PSA 83.68, QED 0.27
Compound (SMILES): Cc1cc(C)c2c3c1C1C=CCC1CN3C(C(=O)O)C1CC=CC21
InChIKey: JAJKMVIDKDCQDH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.42, ALogP 3.91, HBA 2, HBD 1, PSA 40.54, QED 0.8
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: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.26, ALogP 4.06, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1cc2c3c(c1)C1C=CCC1C(C(=O)O)N3CC1CC=CC21
InChIKey: MWQDELXFQPFTJG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.39, ALogP 3.6, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): O=C(O)C1C2CC=CC2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIKey: XIFMNZHDPSPECA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.81, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3Cl)C2)cc1
InChIKey: CTWMOMKBYLJAHK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta 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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.84, ALogP 4.19, HBA 3, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1O
InChIKey: VULAOWDMCOHWSW-XYOKQWHBSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.42, ALogP 2.47, HBA 6, HBD 2, PSA 87.07, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)/C(=N\Nc1ccccc1C(=O)O)C(=O)c1ccccc1
InChIKey: APUIWSSQICBQCY-DIBXZPPDSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 456.29, ALogP 4.98, HBA 5, HBD 3, PSA 107.86, QED 0.2
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccccc1[N+](=O)[O-])C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: OTHQNINSJWIIPA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): COc1ccc(Cc2c(C)[nH]c3ccc(C(=O)O)cc23)cc1
InChIKey: HJXCVUVMOWZKTI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 295.34, ALogP 3.77, HBA 2, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C
InChIKey: QSWGNXLABLKGBE-MOSHPQCFSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.49, ALogP 4.68, HBA 5, HBD 2, PSA 83.69, QED 0.6
Compound (SMILES): CCCOc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1Cl
InChIKey: OPJAJWGXEYCJNI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.83, ALogP 3.63, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIKey: LLGKQAVFOOLYNJ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.5, ALogP 4.61, HBA 4, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): C=CCn1c(C)c(C(=O)OCC)s/c1=N\c1sc2c(c1C(=O)OCC)CCCC2
InChIKey: UOPDFJMPZHIGIE-DQRAZIAOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate measured after 5 mins by spectrofluorimetry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 434.58, ALogP 4.57, HBA 8, HBD 0, PSA 69.89, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: SEONSDFSIHPWGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
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), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 647.61, ALogP 5.05, HBA 8, HBD 4, PSA 174.32, QED 0.07
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12
InChIKey: OALBIHPJWQTRLK-MDZDMXLPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 19280 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.44, ALogP 4.04, HBA 7, HBD 0, PSA 75.47, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccc(OC)cc12
InChIKey: MPAHRDNHJNGRCY-BQYQJAHWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 439.46, ALogP 4.05, HBA 8, HBD 0, PSA 84.7, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(C(=O)O)c3c(C)cc(C)cn23)cc(OC)c1OC
InChIKey: DLBJTGOEYREYFT-VOTSOKGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(C)cc(C)cn23)cc(OC)c1OC
InChIKey: OLUQTIOGWNDPII-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.43, ALogP 4.48, HBA 5, HBD 0, PSA 49.17, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12
InChIKey: CBTOXPPXHWCWGI-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.83, ALogP 4.67, HBA 5, HBD 0, PSA 57.01, QED 0.35
Compound (SMILES): COc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1
InChIKey: NBUSOTWHAKLNLD-QPJJXVBHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 355.78, ALogP 4.2, HBA 4, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Br)cc2)n2ccc(OC)cc12
InChIKey: DZAIAPALPTXITL-RMKNXTFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.28, ALogP 4.78, HBA 5, HBD 0, PSA 57.01, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12
InChIKey: HPTUKFFFFVGZIK-CMDGGOBGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.4, ALogP 3.89, HBA 6, HBD 0, PSA 80.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12
InChIKey: UZBXGBBGRVAPNZ-SDNWHVSQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.48, ALogP 5.69, HBA 5, HBD 0, PSA 57.01, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12
InChIKey: DEBGEDXBSMFDAS-WYMLVPIESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.55, ALogP 6.24, HBA 6, HBD 0, PSA 51.02, QED 0.2
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2c(C)cccc12
InChIKey: UOZSXSDLAGEQQS-FYWRMAATSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.58, ALogP 6.55, HBA 6, HBD 0, PSA 51.02, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12
InChIKey: IOEGPODFVGQGJX-ZRDIBKRKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 468.58, ALogP 6.55, HBA 6, HBD 0, PSA 51.02, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12
InChIKey: QQSBGVPDKMNMLX-ZRDIBKRKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.58, ALogP 6.25, HBA 7, HBD 0, PSA 60.25, QED 0.18
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 Y93H mutant
Measurement: EC50 = 100 nM (pChEMBL 7)
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 Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 833.99, ALogP 7.48, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): C=CCN1C(=O)C(CC(=O)O)S/C1=N\c1sc2c(c1C(=O)OCC)CCCC2
InChIKey: WEPQKTOMDZFBCT-VXPUYCOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate measured after 5 mins by spectrofluorimetry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.53, ALogP 3.4, HBA 7, HBD 1, PSA 96.27, QED 0.53
Compound (SMILES): C=CCn1c(-c2ccccc2)cs/c1=N\c1sc2c(c1C(=O)OCC)CCCC2
InChIKey: XMTJOWLGJSFZED-VHXPQNKSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate measured after 5 mins by spectrofluorimetry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.59, ALogP 5.75, HBA 6, HBD 0, PSA 43.59, QED 0.37