lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1
InChIKey: ITJZUMSEROSFBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.22, ALogP 3.83, HBA 1, HBD 1, PSA 36.1, QED 0.89
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1
InChIKey: NPCXVQNSWZDIKS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.25, ALogP 4.22, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CCCCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1
InChIKey: INLYRDFMVMSBDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.27, ALogP 4.61, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccccc1)CC1CC1
InChIKey: RXIOBMBVZVLZMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.23, ALogP 3.83, HBA 1, HBD 1, PSA 36.1, QED 0.89
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccccc1)CC1CCC1
InChIKey: XSYWTUAJEWZMFQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.26, ALogP 4.22, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccc(O)cc1)CC1CCC1
InChIKey: SMPZXVZKUBABBW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.26, ALogP 3.93, HBA 2, HBD 2, PSA 56.33, QED 0.85
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1cccc(O)c1)CC1CCC1
InChIKey: UIHFLGOSTQXBLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.26, ALogP 3.93, HBA 2, HBD 2, PSA 56.33, QED 0.85
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccccc1O)CC1CCC1
InChIKey: CKGHAZLTGFNZLH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.26, ALogP 3.93, HBA 2, HBD 2, PSA 56.33, QED 0.85
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccc(F)cc1)CC1CCC1
InChIKey: SPHBAMBQMBFQLI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.25, ALogP 4.36, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1cccc(F)c1)CC1CCC1
InChIKey: JCCLBCZUAUAZBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.25, ALogP 4.36, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccccc1F)CC1CCC1
InChIKey: GRINFKXJMILOTQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.25, ALogP 4.36, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: GEFQHBCUBXSGGC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.25, ALogP 4.06, HBA 2, HBD 2, PSA 56.33, QED 0.82
Compound (SMILES): O=C(c1cc(Br)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: GPZXSUBMLXFURT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.23, ALogP 3.46, HBA 3, HBD 2, PSA 69.22, QED 0.83
Compound (SMILES): O=C(c1cc(Br)n[nH]1)N(Cc1cccc2[nH]cnc12)CC1CCC1
InChIKey: KJKYHPDPRSQWIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 388.27, ALogP 3.49, HBA 3, HBD 2, PSA 77.67, QED 0.7
Compound (SMILES): O=C(c1cc(Br)n[nH]1)N(Cc1cccc2[nH]c(=O)sc12)CC1CCC1
InChIKey: JFZPSVRZFCOPIB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.32, ALogP 3.52, HBA 4, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): O=C(c1cc(Br)n[nH]1)N(Cc1cccc2[nH]ncc12)CC1CCC1
InChIKey: SFOJHYJIXMKIGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 388.27, ALogP 3.49, HBA 3, HBD 2, PSA 77.67, QED 0.7
Compound (SMILES): O=C(c1cc(Cl)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: VPBPUWJPKOCSNX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.78, ALogP 3.35, HBA 3, HBD 2, PSA 69.22, QED 0.88
Compound (SMILES): O=C(c1cc(Cl)n[nH]1)N(Cc1cccc2[nH]ccc12)CC1CCC1
InChIKey: CISLGIZTSRLFTL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.83, ALogP 3.99, HBA 2, HBD 2, PSA 64.78, QED 0.74
Compound (SMILES): O=C(c1cc(Cl)n[nH]1)N(Cc1cccc2[nH]ncc12)CC1CCC1
InChIKey: VAGNNGALDZWAEQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.82, ALogP 3.38, HBA 3, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): O=C(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: DDRVQSNEKTZLSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.33, ALogP 3.72, HBA 3, HBD 2, PSA 69.22, QED 0.79
Compound (SMILES): O=C(c1cc(C(F)(F)F)n[nH]1)N(Cc1cccc2[nH]ccc12)CC1CCC1
InChIKey: NQUZMHMIMQODLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 376.38, ALogP 4.35, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): O=C(c1cc(C(F)(F)F)n[nH]1)N(Cc1cccc2c1CCN2)CC1CCC1
InChIKey: HNCJMRLHXBCEGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.4, ALogP 3.84, HBA 3, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): O=C(c1cc(C2CC2)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: RXJWEHCDANSLAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.4, ALogP 3.57, HBA 3, HBD 2, PSA 69.22, QED 0.84
Compound (SMILES): N#Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1
InChIKey: BTNRJUNCEFDNME-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.35, ALogP 2.57, HBA 4, HBD 2, PSA 93.01, QED 0.88
Compound (SMILES): Nc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1
InChIKey: SITWHZJEIPKUAS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.28, HBA 4, HBD 3, PSA 95.24, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1N
InChIKey: ZVRTZHNILOAEHH-HGZSSABNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 440.58, ALogP -0.67, HBA 9, HBD 7, PSA 162.34, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: BGOILNQFBXDSIU-NMZGEQPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 730.86, ALogP -3.75, HBA 16, HBD 12, PSA 324.68, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: JGHPRQQKDFHAJM-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 815.02, ALogP -1.41, HBA 16, HBD 12, PSA 324.68, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: KPTPQNPHFWLDNT-OFMZFATQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 806.91, ALogP -5.27, HBA 19, HBD 12, PSA 352.37, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: RTZLOVVPAKSPHI-HAQGRVFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 850.96, ALogP -5.25, HBA 20, HBD 12, PSA 361.6, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: AURWGZRIHLJACZ-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 895.01, ALogP -5.23, HBA 21, HBD 12, PSA 370.83, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: NJRKSIWMBYULBW-SATUNRSLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.63, ALogP -1.15, HBA 9, HBD 9, PSA 198.22, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: HDAXHZGMOAYXPE-GFDPCICPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 814.94, ALogP -4.71, HBA 16, HBD 16, PSA 396.44, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DWUXBQUULUCQLV-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 899.1, ALogP -2.37, HBA 16, HBD 16, PSA 396.44, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: WOLKAEPMTAISEP-HCMDNEKGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 890.99, ALogP -6.22, HBA 19, HBD 16, PSA 424.13, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JCQKVSSPIGOQAW-SWGNUSFHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 935.04, ALogP -6.2, HBA 20, HBD 16, PSA 433.36, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(N)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: ZMGHXWRCQCSLOO-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/California/07/2009 (H1N1) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 980.08, ALogP -6, HBA 21, HBD 15, PSA 435.81, QED 0.02
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ncco1
InChIKey: AEUQDGBKRPRYKM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.45, ALogP 2.95, HBA 6, HBD 1, PSA 91.57, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(N)=O
InChIKey: QMQSPGPSUGTADW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 334.38, ALogP 2.13, HBA 4, HBD 1, PSA 79.53, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)Cc2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: XNDFTRNFNLLUBC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.46, ALogP 3.56, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccc1
InChIKey: HXSWXRXBLJSSDO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.51, ALogP 3.82, HBA 4, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): Cc1nc(N2C[C@@H](Cc3ccccc3)NC2=O)sc1C(=O)NCc1ccccc1
InChIKey: ZLESCZTUYINREP-GOSISDBHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.51, ALogP 3.52, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Cc1nc(-c2cnc(Cc3ccccc3)o2)sc1C(=O)NCc1ccccc1
InChIKey: AYMGVVBGKQTIHD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.63, HBA 5, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): Cc1nc(-c2cc(Cc3ccccc3)no2)sc1C(=O)NCc1ccccc1
InChIKey: VVCCFRMGZHTIFG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.48, ALogP 4.63, HBA 5, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): Cc1nc(-c2noc(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: LHQOEJHESJBERR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.47, ALogP 4.02, HBA 6, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): Cc1nc(-c2cn(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIKey: FNRATZPGWXUVAU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 9983 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1nc(-n2cc(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIKey: FCNRROILAPCDRL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.48, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: WBOMGSWMSQYJSL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 497.46, ALogP 5.41, HBA 3, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCCN(C(=O)c3c(F)cccc3F)C2)CC1
InChIKey: BTOPPPOJTXEPFJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 497.46, ALogP 5.41, HBA 3, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: BVEDPNPKTCWQFK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 481.45, ALogP 4.26, HBA 4, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: QOYIGCLWYVSWHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.44, ALogP 4.52, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: CWFVCNLVORQBGW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.46, ALogP 4.24, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: MLCJTDKCAGMUIX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1
InChIKey: MKJAYGQAQAZOHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIKey: PYEOXPYXBJQBFB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: FSNRSDABTWWVIP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 504.51, ALogP 4.2, HBA 4, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIKey: JMTRLVFYHIGWKT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.47, ALogP 4.12, HBA 4, HBD 1, PSA 85.67, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCCCC2)c2ccccc21
InChIKey: WWIBSEFPLOTLRJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 481.52, ALogP 7.58, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccccc21
InChIKey: GPTSTWODEIAOAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 616.64, ALogP 8.05, HBA 5, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCNCC2)c2ccccc21
InChIKey: VICBISWWTBVDOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.51, ALogP 6, HBA 4, HBD 3, PSA 65.63, QED 0.43
Compound (SMILES): O=C(O)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: WIGWLFCKWJKTDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 540.54, ALogP 5.8, HBA 5, HBD 3, PSA 94.14, QED 0.37
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(CCO)CC2)c2ccccc21
InChIKey: NNDITEWNUACASZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.56, ALogP 5.71, HBA 5, HBD 3, PSA 77.07, QED 0.38
Compound (SMILES): COCCN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: BBVFTRZTZQZVJZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.59, ALogP 6.36, HBA 5, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: OSOYSXQXYPULJI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 540.54, ALogP 6.48, HBA 5, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: JISHNSQUIKUQAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.61, ALogP 6.83, HBA 4, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: DYZFBGGEUZZMBC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.53, ALogP 6.34, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC(C)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: ORQPOUPGRVZEJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.59, ALogP 7.12, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: QPIGOGMYJFRVEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.61, ALogP 7.37, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PWQRCMJORPPEDM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 572.63, ALogP 7.91, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-OBNAOPLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-JYNRXONWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DYSIDVGQAIMCML-ZFCHPTNPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1104.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UZMIGSOIZBJATB-PJKCPVONSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 984.26, ALogP 1.15, HBA 13, HBD 11, PSA 313.27, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PHHPOPBJNOMNPB-UFPWOEGQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 944.19, ALogP 0.23, HBA 13, HBD 11, PSA 313.27, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PHHPOPBJNOMNPB-LEZLZINTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 944.19, ALogP 0.23, HBA 13, HBD 11, PSA 313.27, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: KRQDIZGZRSRUEP-YKGHHLIPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1054.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1029.26
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIKey: UPGNMHWUCFSKGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.49, ALogP 3.56, HBA 6, HBD 0, PSA 75.92, QED 0.54
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: IIHJPCWUEQCUOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.49, ALogP 4.56, HBA 5, HBD 1, PSA 72.36, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc(N)cc3C2=O)CC1
InChIKey: SCLDUEJHYBBAHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.8, QED 0.81
Compound (SMILES): O=C1CS/C(=C/c2nc3c(s2)CSc2ccccc2-3)N1
InChIKey: UTIMIQVCEOMHAQ-LFYBBSHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.45, ALogP 3.58, HBA 5, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: GMUIBBGFWUJDOP-IZZDOVSWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 245.31, ALogP 2.11, HBA 3, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cn1c(/C=C2\NC(=O)CS2)nc2ccccc21
InChIKey: AWNRUGWQYFGOKP-WUXMJOGZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 245.31, ALogP 1.73, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cc1cccc2nc(/C=C3\NC(=O)CS3)[nH]c12
InChIKey: XXVGDPZSBAARQA-VZUCSPMQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 245.31, ALogP 2.03, HBA 3, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cc1ccc2nc(/C=C3\NC(=O)CS3)[nH]c2c1
InChIKey: LKPNZUIJYRXNSP-LFYBBSHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.31, ALogP 2.03, HBA 3, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cc1cc2nc(/C=C3\NC(=O)CS3)[nH]c2cc1C
InChIKey: FTSORWQFNPIKOJ-WLRTZDKTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 259.33, ALogP 2.34, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): Cc1ccc2nc(/C=C3\NC(=O)CS3)[nH]c2c1C
InChIKey: OKFFNVACBZMPOV-LFYBBSHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.33, ALogP 2.34, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: ZUULJSNRCJNCGX-KPKJPENVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 259.33, ALogP 2.5, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CCCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VBCXCUCUQIJHCV-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.39, ALogP 3.28, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(O)CC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: SKRVUNLJQOEEKF-IZZDOVSWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 289.32, ALogP 1.57, HBA 4, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): O=C1N/C(=C\c2nc3ccccc3[nH]2)SC1CCO
InChIKey: GSGPETRMSFEDPF-KPKJPENVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 275.33, ALogP 1.48, HBA 4, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): CCCC1S/C(=C/c2nc3cccc(C)c3[nH]2)NC1=O
InChIKey: LXEOJPACYKDYGZ-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.39, ALogP 3.2, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCC1S/C(=C/c2nc3ccc(C)cc3[nH]2)NC1=O
InChIKey: QJZNSQAAPDKJBP-RIYZIHGNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.39, ALogP 3.2, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCC1S/C(=C/c2nc3cc(C)c(C)cc3[nH]2)NC1=O
InChIKey: YENONNCDSAGRHZ-OVCLIPMQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.42, ALogP 3.51, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCC1S/C(=C/c2nc3ccc(C(F)(F)F)cc3[nH]2)NC1=O
InChIKey: ZMKGMJBKIANZPJ-NTUHNPAUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.36, ALogP 3.91, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CCCC1S/C(=C/c2nc3ccc(F)cc3[nH]2)NC1=O
InChIKey: REAKZEFCXBYZMN-NTUHNPAUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 291.35, ALogP 3.03, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C1CS/C(=C/c2nc(-c3ccccn3)cs2)N1
InChIKey: CNGKWCVNSZRCOT-LFYBBSHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 275.36, ALogP 2.37, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C1CS/C(=C/c2nc(O)cs2)N1
InChIKey: WOIOAZMKGAMUNZ-LREOWRDNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.27, ALogP 1.01, HBA 5, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C1CS/C(=C/c2cccs2)N1
InChIKey: TXGNAPPWIVDEAT-XBXARRHUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 197.28, ALogP 1.91, HBA 3, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1CS/C(=C/c2cnc[nH]2)N1
InChIKey: VNNSKMKYTJEFNC-LREOWRDNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of aggrecan after 60 mins by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 181.22, ALogP 0.57, HBA 3, HBD 2, PSA 57.78, QED 0.67