lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5F)cccn4n3)c2)CC1
InChIKey: HUOBWLYYEVZCHK-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 = 180.36 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.52, ALogP 3.98, HBA 7, HBD 2, PSA 60.73, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(NCc5ccc(F)cc5)cccn4n3)c2)CC1
InChIKey: QRPRVGOMNATDBG-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 431.52, ALogP 3.98, HBA 7, HBD 2, PSA 60.73, QED 0.48
Compound (SMILES): COc1cccc(CNc2cccn3nc(Nc4ccnc(C)c4)nc23)c1
InChIKey: VCRMGZNTSMXXAG-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 360.42, ALogP 3.8, HBA 7, HBD 2, PSA 76.37, QED 0.54
Compound (SMILES): COc1cccc(CNc2cccn3nc(Nc4cccnc4)nc23)c1
InChIKey: OJTVONCJSHMDLL-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 = 816.37 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.39, ALogP 3.49, HBA 7, HBD 2, PSA 76.37, QED 0.56
Compound (SMILES): COc1cccc(CNc2cccn3nc(Nc4ccncc4)nc23)c1
InChIKey: YUUZHSXGMSLHTA-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 346.39, ALogP 3.49, HBA 7, HBD 2, PSA 76.37, QED 0.56
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3cccnc3)nc12
InChIKey: YRSJCJDBBQFLOM-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 = 32.27 nM (pChEMBL 7.489999771118164)
Descriptors: MW 346.39, ALogP 3.49, HBA 7, HBD 2, PSA 76.37, QED 0.56
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3ccncc3)nc12
InChIKey: GEMUQVWLYLVPMA-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 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.39, ALogP 3.49, HBA 7, HBD 2, PSA 76.37, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc3c(NCc4ccccc4OC)cccn3n2)cn1
InChIKey: JLHXPFIINGUGHE-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 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.42, ALogP 3.5, HBA 8, HBD 2, PSA 85.6, QED 0.51
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3ccc(C)nc3)nc12
InChIKey: LFVNMDRPCRBHPS-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 = 27.56 nM (pChEMBL 7.559999942779541)
Descriptors: MW 360.42, ALogP 3.8, HBA 7, HBD 2, PSA 76.37, QED 0.54
Compound (SMILES): COc1ccccc1CNc1cccn2nc(Nc3ccnc(C)c3)nc12
InChIKey: BPFZCTSREVOOBS-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 = 24.7 nM (pChEMBL 7.610000133514404)
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: 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 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: 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 = 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: 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(NCc4cccnc4)nc23)cc1
InChIKey: IVNOKEPUPKELRZ-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 = 2757.82 nM (pChEMBL 5.559999942779541)
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: 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 = 6499 nM (pChEMBL 5.190000057220459)
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: 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 = 658.33 nM (pChEMBL 6.179999828338623)
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: 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 = 1.62 nM (pChEMBL 8.789999961853027)
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 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 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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding Assay: ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 1.6, HBA 7, HBD 4, PSA 139.26, QED 0.56
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 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 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 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 = 110 nM (pChEMBL 6.960000038146973)
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 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 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 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 = 1170 nM (pChEMBL 5.929999828338623)
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 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 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 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 = 430 nM (pChEMBL 6.369999885559082)
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 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 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 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 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 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 = 820 nM (pChEMBL 6.090000152587891)
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 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 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 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 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 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 = 520 nM (pChEMBL 6.28000020980835)
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 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 = 160 nM (pChEMBL 6.800000190734863)
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 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 = 310 nM (pChEMBL 6.510000228881836)
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 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 = 110 nM (pChEMBL 6.960000038146973)
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 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 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 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 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 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 = 280 nM (pChEMBL 6.550000190734863)
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 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 = 260 nM (pChEMBL 6.579999923706055)
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 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 = 370 nM (pChEMBL 6.429999828338623)
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 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 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 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 = 830 nM (pChEMBL 6.079999923706055)
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 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 = 430 nM (pChEMBL 6.369999885559082)
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 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 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 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 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 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 = 140 nM (pChEMBL 6.849999904632568)
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 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 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 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 = 370 nM (pChEMBL 6.429999828338623)
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 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 = 10 nM (pChEMBL 8)
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 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 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 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 476.99, ALogP 3.06, HBA 6, HBD 2, PSA 104.53, QED 0.52
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: ZBSXBKJYFUQTEU-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 562.49, ALogP 3.32, HBA 6, HBD 2, PSA 113.4, QED 0.39
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C3CCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: OQZURKZHRBUEEO-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 602.56, ALogP 4.1, HBA 6, HBD 2, PSA 113.4, QED 0.34
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCC3COC(C)(C)OC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: YWQNEOKUXRIHPA-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 605.56, ALogP 4.58, HBA 7, HBD 1, PSA 102.76, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCSC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: CWLCKBBMTUZKTH-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 551.53, ALogP 4.54, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCC(=O)OC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIKey: MCJPDCSQVOPNDL-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.47, ALogP 3.74, HBA 7, HBD 1, PSA 110.6, QED 0.4
Compound (SMILES): CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C3CCOC3)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: FLIBROUQZANMSJ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 648.76, ALogP 4.45, HBA 8, HBD 3, PSA 134.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIKey: WCLQUDCFQAVYPS-ACCUITESSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 5641 nM (pChEMBL 5.25)
Descriptors: MW 362.43, ALogP 5.1, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3cc(OC)ccc3c2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: CQLYGRBBQRSEDT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.51, ALogP 7.35, HBA 3, HBD 0, PSA 27.69, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIKey: ZTMKPXUZAMIYCW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assay: Inhibition assay using P450 CYP enzymes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.46, ALogP 5.39, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc3c(-c4cccc(S(=O)(=O)Nc5nccs5)c4)c(OC)ccc3c2)c1
InChIKey: OQPUWTISHAWZLK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.62, ALogP 6.45, HBA 6, HBD 1, PSA 77.52, QED 0.28
Compound (SMILES): CNC(=O)CCc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: OQDKFAJBEHUNKD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.43, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(C)=O)c(OC)c3)ccc2c1
InChIKey: KESSYXPZIFWCBQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 4.48, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CNC(=O)c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: QIZJAXXOKSWUNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 321.38, ALogP 3.88, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VAQWWCNEZPETPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): CNC(=O)/C=C/c1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: VIZKFHFQFJRUES-RUDMXATFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.41, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: DPZYBMURJGUYOT-DIPNUNPCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 645.74, ALogP 5.42, HBA 7, HBD 2, PSA 116.34, QED 0.22
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HBSAGEADSOENTM-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 631.71, ALogP 5.17, HBA 7, HBD 2, PSA 116.34, QED 0.24
Compound (SMILES): CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: GLQLDUWYXJEMIN-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 634.72, ALogP 4.2, HBA 8, HBD 2, PSA 119.58, QED 0.26
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: UHRFQLODOGBNCC-BHVANESWSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 647.78, ALogP 5.89, HBA 7, HBD 2, PSA 107.11, QED 0.22
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LDYITYSXTZVFHS-VSJLXWSYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.76, ALogP 5.83, HBA 7, HBD 4, PSA 142.61, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: YSSONUCZBHLAKQ-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 599.7, ALogP 4.95, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CO)cc1
InChIKey: HQOQKRHTKLWNAZ-FQLXRVMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.66, ALogP 3.63, HBA 7, HBD 4, PSA 134.16, QED 0.18
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCO2)cc1
InChIKey: ZEWOKKRACQOIMW-IWWXRALLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 621.74, ALogP 3.62, HBA 8, HBD 4, PSA 135.19, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: OMEYXMRIYJZPAD-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 632.77, ALogP 4.85, HBA 7, HBD 5, PSA 155.74, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DEQOTWGMVLLXTM-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.74, ALogP 4.46, HBA 7, HBD 5, PSA 155.74, QED 0.12
Compound (SMILES): CCCc1ccc(C(=O)N(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: LJMYQSJCZOBGHG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.41, ALogP 5.03, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): Cc1cccc(CN(c2ccc(O)cc2)c2ccc(O)cc2)c1C
InChIKey: FYJHZJIZNLBYPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.4, ALogP 5.05, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N(c2ccc(O)cc2)c2ccc(O)cc2)c1C
InChIKey: NJUCPSQPZWRTIE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.39, ALogP 4.69, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VZENDFWNJCXHBN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 355.39, ALogP 5.23, HBA 3, HBD 2, PSA 60.77, QED 0.53
Compound (SMILES): O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VLJZTJRWPPMWCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.32, ALogP 3.92, HBA 4, HBD 3, PSA 81, QED 0.68
Compound (SMILES): Oc1ccc(CN(c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: SFRJMOVODIYLPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.34, ALogP 4.58, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1C(F)(F)F)N(c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
InChIKey: HQZJXPHHIKXPCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 502.51, ALogP 6.39, HBA 4, HBD 1, PSA 53.01, QED 0.38