lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3ccnc(C)c3)nc12
InChIKey: BPFZCTSREVOOBS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2584.52 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.42, ALogP 3.8, HBA 7, HBD 2, PSA 76.37, QED 0.54
Compound (SMILES): COc1cccc(CNc2cccn3nc(Nc4ccc(C)nc4)nc23)c1
InChIKey: CEVGQFXSFOHNTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1018.22 nM (pChEMBL 5.989999771118164)
Descriptors: MW 360.42, ALogP 3.8, HBA 7, HBD 2, PSA 76.37, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(NCCc4ccccn4)nc23)cc1
InChIKey: WWRPNNAPEUSYLR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.85, HBA 7, HBD 1, PSA 89.25, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(NCCc4cccnc4)nc23)cc1
InChIKey: HHEHZRSPLVIGSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1977.01 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.47, ALogP 2.85, HBA 7, HBD 1, PSA 89.25, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(NCc4cccnc4)nc23)cc1
InChIKey: IVNOKEPUPKELRZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 2.81, HBA 7, HBD 1, PSA 89.25, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(NCc4ccccn4)nc23)cc1
InChIKey: GGERYBDUCVWWBL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 2.81, HBA 7, HBD 1, PSA 89.25, QED 0.57
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12
InChIKey: DPDRIPIWHJZODU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 75.48 nM (pChEMBL 7.119999885559082)
Descriptors: MW 552.6, ALogP 5.43, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CCN1CCP(=O)(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: BFEMVAYKIVOLEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1862.67 nM (pChEMBL 5.730000019073486)
Descriptors: MW 509.57, ALogP 3.87, HBA 8, HBD 1, PSA 96.67, QED 0.39
Compound (SMILES): COCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: AKRODORBCFIPKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.49, ALogP 1.19, HBA 8, HBD 3, PSA 125.71, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1CCCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)C1
InChIKey: CQNHZTVKOGLVDJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.49, ALogP 1.86, HBA 7, HBD 4, PSA 125.27, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIKey: PFDUPXGEXSITJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.52, ALogP 0.97, HBA 8, HBD 3, PSA 133.55, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)nc1NC1CC1
InChIKey: UNRTWZKXADNVLM-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In Vitro Assay: SYK tyrosine phosphorylation activity is measured using the LANCE Technology developed by Perkin Elmer Life and Analytical Sciences (Boston, Mass.). LANCE refers to homogeneous time resolved fluorometry applications using techniques such as time-resolved fluorescence resonance energy transfer assay (TR-FRET) (see generally for procedures in Perkin Elmer Application NoteHow to Optimize a Tyrosine Kinase Assay Using Time Resolved Fluorescence-Based LANCE Detection, wwww.perkinelmer.com/lifesciences). The assay principle involves detection of a phosphorylated substrate using energy transfer from a phosphospecific europium-labeled antibody to streptavidin-allophycocyanin as an acceptor.To test the ability of candidate molecules to inhibit SYK tyrosine phosphorylation activity, molecules are reconstituted in 30% DMSO and serially diluted 1:3 with the final dilution containing DMSO in the absence of the candidate molecule. The final DMSO concentration in the assay is 3%. Kinase assays are performed as a two part reaction. The first reaction is a kinase reaction and which comprises of a candidate molecule, full length active recombinant SYK enzyme (Millipore, CA) and biotin-labeled SYK-specific substrate biotin-DEEDYESP-OH. The second reaction involves termination of the kinase reaction and the simultaneous addition of the detection reagents-europium-labeled anti-phosphotyrosine reagent (Eu-W1024-PY100, Perkin Elmer, Boston, Mass.) and Streptavidin-Allophycocyanin detection reagent (SA-APC, Prozyme, CA). The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentration of 1 nM active SYK enzyme, 550 nM SYK-substrate, and 100 μM ATP diluted in a buffer containing 50 mM Tris pH 7.5, 5 mM MgCl2, and 1 mM DTT. The reaction is allowed to proceed for 1 hour at room temperature. The quench buffer contains 100 mM Tris pH 7.5, 300 mM NaCl2, 20 mM EDTA, 0.02% Brij35, and 0.5% BSA. The detection reagents are added to the reaction mixture at the following dilutions1:500 for Eu-W1024-PY100 and 1:250 for SA-APC. The kinase reaction is terminated by the addition of 50 μL quench buffer containing the detection reagents. The detection is allowed to proceed for 1 hr at room temperature.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.47, ALogP 1.6, HBA 7, HBD 4, PSA 139.26, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CC3OCO[C@@H]3C2)cc1
InChIKey: YKVBPHPKLLRHIO-CQIKIFLOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 562.69, ALogP 2.94, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC3OCO[C@@H]3C2)cc1
InChIKey: YKVBPHPKLLRHIO-MCAIJBPLSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.69, ALogP 2.94, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC3OCOCO[C@@H]3C2)cc1
InChIKey: DDTIHKFPDRADGZ-XMJIWAIOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 592.71, ALogP 2.92, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CC3OCOCO[C@@H]3C2)cc1
InChIKey: DDTIHKFPDRADGZ-PBLBUGOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 592.71, ALogP 2.92, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CC3OCCO[C@@H]3C2)cc1
InChIKey: JRXDKTCILCAIFM-PBLBUGOSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 576.71, ALogP 2.99, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC3OCCO[C@@H]3C2)cc1
InChIKey: JRXDKTCILCAIFM-XMJIWAIOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 576.71, ALogP 2.99, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2OCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: SAFXEJDRTKACGP-CQIKIFLOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 562.69, ALogP 2.43, HBA 8, HBD 3, PSA 134.63, QED 0.36
Compound (SMILES): CC(C)(NC(=O)c1sc2ccccc2c1OCCOc1ccccc1)C(=O)O
InChIKey: ILGRDFBODBCRJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 399.47, ALogP 3.95, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CC(CCc1ccccc1)Oc1c(C(=O)NC2(C(=O)O)CCCC2)ccc2ccccc12
InChIKey: GIIZQKNKHAEKQM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.53, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CC(C)CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccccc1)C(=O)O
InChIKey: ANNXRMWDEFSBDZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 435.52, ALogP 4.92, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)O
InChIKey: QEOOFORYFFDGJY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.87, ALogP 4.68, HBA 4, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1OCCOc1ccc(F)cc1
InChIKey: KTSRPYYTSZQQEJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.44, ALogP 4.17, HBA 4, HBD 2, PSA 84.86, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc2ccccc2c1C#CCCCc1ccccc1)C(=O)O
InChIKey: NXCJIJUWVULEDG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Calcium Fluorescence Assay (FLIPR) : CXCR2 inhibition using calcium fluorescence assay (FLIPR).
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 399.49, ALogP 4.81, HBA 2, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): CN(C)CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: FYJUTOMUTGFLQE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition Assay: SIRT1 inhibition assay.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 426.59, ALogP 4, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): CC(C)N1C(=O)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C2(CCCc3ccccc32)C1=O
InChIKey: GDFHLYIJWSBZQW-CDRRMRQFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 557.65, ALogP 5.02, HBA 5, HBD 1, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)N1C(=O)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C2(CCCCCC2)C1=O
InChIKey: LKPQQCXDPLXKAE-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 523.64, ALogP 4.88, HBA 5, HBD 1, PSA 95.5, QED 0.49
Compound (SMILES): O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CNC12CCCC2
InChIKey: VCQGONQFGTXLMA-IUDBTDONSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 565.62, ALogP 4.88, HBA 5, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCC12CCCC2
InChIKey: HXZMEBKAGLCINH-DODOAAEWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 564.64, ALogP 6.32, HBA 4, HBD 1, PSA 75.19, QED 0.32
Compound (SMILES): O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C(c2ccccc2Cl)=NC12CCCC2
InChIKey: XPLHYSYAIKHFPT-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 548.05, ALogP 5.37, HBA 5, HBD 1, PSA 87.55, QED 0.37
Compound (SMILES): CC(C)N1C(=O)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C(C)(c2ccccc2)C1=O
InChIKey: MPLXWSJVOSISNE-JYUUXGOASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 531.62, ALogP 4.71, HBA 5, HBD 1, PSA 95.5, QED 0.39
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: RIIZMIGAWDJDCC-HEVIKAOCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 593.68, ALogP 5.4, HBA 5, HBD 1, PSA 78.43, QED 0.34
Compound (SMILES): O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCNC12CCCC2
InChIKey: KXRRPJKJUYVHLS-ZQAZVOLISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 579.65, ALogP 5.27, HBA 5, HBD 2, PSA 87.22, QED 0.35
Compound (SMILES): O=C1N(Cc2ccc3nc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCNC12CCCC2
InChIKey: FIBNNPJFROULPW-ZQAZVOLISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 579.65, ALogP 5.27, HBA 5, HBD 2, PSA 87.22, QED 0.35
Compound (SMILES): O=C1NCCN(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C1c1ccc(F)cc1
InChIKey: USWLMQGMSHWOIS-QFCCLOIZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding Assay: Receptor binding assay.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.54, ALogP 3.43, HBA 5, HBD 2, PSA 87.22, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)c(C)o1
InChIKey: AFVVAWRGFVCRMO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.45, ALogP 3.82, HBA 5, HBD 2, PSA 80.62, QED 0.89
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)c(C)s1
InChIKey: VDAJFIYSGSXGEG-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.52, ALogP 4.28, HBA 5, HBD 2, PSA 67.48, QED 0.86
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1
InChIKey: MJQLZWQVGABNFN-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.5, ALogP 3.82, HBA 6, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C/C=C/COc1ccc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)nc1
InChIKey: CZJZHSDCMZLNRA-SHTLVRLNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.52, ALogP 3.96, HBA 6, HBD 2, PSA 89.6, QED 0.72
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1
InChIKey: ARMYNVLQTGPDFO-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.55, ALogP 4.53, HBA 6, HBD 2, PSA 67.48, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Br)s3)ccc2F)CCSC(N)=N1
InChIKey: FWIUNZDAWUCMID-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.35, ALogP 4.57, HBA 5, HBD 2, PSA 67.48, QED 0.75
Compound (SMILES): COCCOc1cnc(C(=O)Nc2cccc(C3(C)CCSC(N)=N3)c2)cn1
InChIKey: RJVJNKJJGQFNQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.49, ALogP 2.42, HBA 8, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): CC#CC(=O)Nc1cccc([C@]2(C)CCSC(N)=N2)c1
InChIKey: UHIXWFSSYYDGOE-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 287.39, ALogP 2.32, HBA 4, HBD 2, PSA 67.48, QED 0.82
Compound (SMILES): C=Cc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: LSEROVCCXRMHBS-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.45, ALogP 3.04, HBA 6, HBD 2, PSA 93.26, QED 0.88
Compound (SMILES): COCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: RJVJNKJJGQFNQK-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.49, ALogP 2.42, HBA 8, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): CCCCOc1cnc(C(=O)Nc2cccc(C3(C)CCSC(N)=N3)c2)cn1
InChIKey: YQPMKLRSAJIIJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.52, ALogP 3.57, HBA 7, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: PTUPJCRZTUKAKL-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.49, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.79
Compound (SMILES): CSCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: BRTGXFZYUZGBIL-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.56, ALogP 3.14, HBA 8, HBD 2, PSA 102.49, QED 0.67
Compound (SMILES): C=CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: WZFQYQRPZUHUOR-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.5, ALogP 3.35, HBA 7, HBD 2, PSA 102.49, QED 0.55
Compound (SMILES): CC(C)COc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: RBZOOOXHHFZGKS-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.52, ALogP 3.43, HBA 7, HBD 2, PSA 102.49, QED 0.77
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3cnc(OCC(F)F)cn3)c2)CCSC(N)=N1
InChIKey: WYIWOBJYOFQEAY-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.45, ALogP 3.04, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C2(C)CCSC(N)=N2)s1)c1ccccc1
InChIKey: ZBRHNTDGQMSNFS-GKOGFXNCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.52, ALogP 3.91, HBA 5, HBD 2, PSA 67.48, QED 0.87
Compound (SMILES): CC1(c2cc(Cl)cc(NC(=O)c3ccc(Br)cc3)c2)CCSC(N)=N1
InChIKey: RRGAZBYPOBROOI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.78, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.71
Compound (SMILES): CC1(c2cc(Cl)cc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1
InChIKey: ZVUVZWBZCHXFFC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.96, ALogP 4.87, HBA 6, HBD 2, PSA 80.37, QED 0.64
Compound (SMILES): CC1(c2cc(Cl)cc(NC(=O)c3ccco3)c2)CCSC(N)=N1
InChIKey: LGCFSOXQSVXNQA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.84, ALogP 3.85, HBA 5, HBD 2, PSA 80.62, QED 0.88
Compound (SMILES): CC1(c2cc(Cl)cc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: ISFYHTGWOJKTMA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.32, ALogP 4.31, HBA 5, HBD 2, PSA 80.37, QED 0.81
Compound (SMILES): CC1(c2cc(Cl)cc(NC(=O)c3cc4ccccc4s3)c2)CCSC(N)=N1
InChIKey: KDLYSZWBMLLFGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 415.97, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.6
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1
InChIKey: FSIYTVBWWROBPT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.32, ALogP 3.76, HBA 5, HBD 2, PSA 80.37, QED 0.82
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)CCS1
InChIKey: BDACCOISZGTICY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.84, ALogP 3.48, HBA 5, HBD 2, PSA 80.37, QED 0.89
Compound (SMILES): Cc1cc(C)c(C(=O)Nc2cc(Br)cc(C3(C)CCSC(N)=N3)c2)o1
InChIKey: YBFOOYGOQXCPKH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.35, ALogP 4.58, HBA 5, HBD 2, PSA 80.62, QED 0.76
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: VVZZZUNCWSTIOI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)CCSC(N)=N1
InChIKey: NRRWRNWYWPFBKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.32, ALogP 4.31, HBA 5, HBD 2, PSA 80.37, QED 0.81
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(C(N)=O)cn3)c2)CCSC(N)=N1
InChIKey: DIQKWLYXJBCWSP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.45, ALogP 2.1, HBA 6, HBD 3, PSA 123.46, QED 0.76
Compound (SMILES): CC1(c2cccc(NC(=O)c3ncc(Cl)cc3Cl)c2)CCSC(N)=N1
InChIKey: AYXQTOHSSLPRLR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.32, ALogP 4.31, HBA 5, HBD 2, PSA 80.37, QED 0.81
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(C3(C)CCSC(N)=N3)c2)cn1
InChIKey: LERXARHEQLVFRC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 341.44, ALogP 2.7, HBA 6, HBD 2, PSA 93.26, QED 0.9
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc(Cl)cn2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: WAKBRVWIQUWQRJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.95, ALogP 4.44, HBA 6, HBD 2, PSA 89.6, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cn2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: CGAWUBIEAFQSLM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.9, ALogP 3.66, HBA 6, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: BFOOWBNSDMDFHJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.64, ALogP 4.29, HBA 7, HBD 3, PSA 116.56, QED 0.27
Compound (SMILES): CCN(c1cc2nn(-c3ccc(Nc4ccc(F)cc4)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: WCXFNNXNOQUUDC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.62, ALogP 4.93, HBA 6, HBD 2, PSA 96.33, QED 0.34
Compound (SMILES): CCN(c1cc2nn(-c3ccc(Oc4ccccc4F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: WIKNWPURDVYNBX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.6, ALogP 4.98, HBA 6, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCCCC3)S(C)(=O)=O)cc2nn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: OWNWWIIFZNDWJA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 619.76, ALogP 5.84, HBA 7, HBD 1, PSA 96.77, QED 0.23
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: SHTFLWGXAKRVFU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.71, ALogP 4.29, HBA 8, HBD 1, PSA 106, QED 0.29
Compound (SMILES): CCN(c1cc2nn(-c3ccc(NCC(C)C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: MEPZWOMCXYZOPT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.64, ALogP 4.12, HBA 6, HBD 2, PSA 96.33, QED 0.48
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: GDFKILQECCBXRF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.7, ALogP 4.44, HBA 7, HBD 3, PSA 125.43, QED 0.22
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNS(C)(=O)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: MQYZNEPTELORCS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 598.55, ALogP 2.73, HBA 7, HBD 2, PSA 130.47, QED 0.35
Compound (SMILES): CCN(c1cc2nn(-c3ccc(Oc4ccc(F)cc4)nc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: DTNILBMMHPGHBT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 523.59, ALogP 4.37, HBA 7, HBD 1, PSA 106.42, QED 0.37
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: CJNQOHZWJLMVQQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 590.54, ALogP 3.95, HBA 6, HBD 2, PSA 113.4, QED 0.35
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccoc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: ZYZDQAZVDBMGSC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 614.52, ALogP 4.2, HBA 7, HBD 2, PSA 126.54, QED 0.26
Compound (SMILES): CCOC(=O)CCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: IRYDWTRHIRJSCG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 648.58, ALogP 3.64, HBA 8, HBD 2, PSA 139.7, QED 0.21
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccccc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: UGUXNFBCOWHAGR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 624.56, ALogP 4.61, HBA 6, HBD 2, PSA 113.4, QED 0.25
Compound (SMILES): CCCC(=O)NCCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: VVQAAUSRRGGPGO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.54, ALogP 4.1, HBA 6, HBD 2, PSA 113.4, QED 0.33
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(F)(F)F)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: OEILAGQOUDMARP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.46, ALogP 3.86, HBA 6, HBD 2, PSA 113.4, QED 0.35
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ncoc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: NSDWBNDWEUEGOK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.54, ALogP 3.91, HBA 8, HBD 2, PSA 139.43, QED 0.25
Compound (SMILES): CCN(c1cc2nn(-c3ccc(Cl)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIKey: ODJUHPMOQVYWAD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.96, ALogP 3.7, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccnc(OC)c3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: DZMRCMHSQVCXTD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.58, ALogP 4.01, HBA 8, HBD 2, PSA 135.52, QED 0.23
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3nonc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: ICDNOXRGCRALSG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.53, ALogP 3.3, HBA 9, HBD 2, PSA 152.32, QED 0.25
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cnn(C)c3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: VSAPZXNOEBLYMV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 642.58, ALogP 3.65, HBA 8, HBD 2, PSA 131.22, QED 0.25
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cccc(OC)c3F)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: SXWDIWHTXSYGLD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 672.58, ALogP 4.76, HBA 7, HBD 2, PSA 122.63, QED 0.22
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cccnc3OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: PBZBVEIDRQZFPL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 655.58, ALogP 4.01, HBA 8, HBD 2, PSA 135.52, QED 0.23
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3cccnc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: DPLBSVCORAUCFV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.55, ALogP 4.01, HBA 7, HBD 2, PSA 126.29, QED 0.26
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: MCJVNPJVNGOHPW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.54, ALogP 3.51, HBA 7, HBD 1, PSA 96.77, QED 0.41
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)[C@H]3CCC[C@@H]3C(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: DGWUFNYVRVBRDE-VXKWHMMOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 674.62, ALogP 3.89, HBA 8, HBD 2, PSA 139.7, QED 0.23
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: WNHZRNGIHSKSCU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.38, ALogP 3.42, HBA 5, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCC3COC(C)(C)OC3)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIKey: XIVMXDOFOYLGGG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.1, ALogP 4.47, HBA 7, HBD 1, PSA 102.76, QED 0.44
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCC(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(F)cc1
InChIKey: HVUQLQGVJYBFKE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.54, ALogP 2.73, HBA 7, HBD 1, PSA 110.6, QED 0.49
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: YKUQIUYIIZRUPH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.44, ALogP 3.17, HBA 6, HBD 2, PSA 104.53, QED 0.47
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccccc2F)cc1
InChIKey: FVVXCZIKZPZTOU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.64, ALogP 4.29, HBA 7, HBD 3, PSA 116.56, QED 0.27
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Cl)cc1
InChIKey: XIIHGNQGVILOET-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.99, ALogP 3.06, HBA 6, HBD 2, PSA 104.53, QED 0.52