lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5c(C)cccc5C)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DBSGJIPIKKIBIF-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 653.71, ALogP 6.24, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: HBWDOFMWXFSQKQ-LKUDQCMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 643.65, ALogP 5.76, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5F)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: VNUJEGAGDMPEJX-FCDQGJHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 12.39 nM (pChEMBL 7.909999847412109)
Descriptors: MW 661.64, ALogP 5.9, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: RSJQQGAPVMIJRS-HPNDGRJYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 653.71, ALogP 6.32, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5c(C)cccc5C)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: QKLVIKMIZOEFFF-HPNDGRJYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 667.74, ALogP 6.63, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: ZXTQQNYRMCOIST-XTCLZLMSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 639.68, ALogP 6.01, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(Cl)cc1.Cl
InChIKey: FPEQRHPKZCNCGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.92, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(C)cc1.Cl
InChIKey: DJLJIXHZGCTUJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.51, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1cccc2ccccc12.Cl
InChIKey: CALXFOMAWBXAHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.54, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc2ccccc2c1.Cl
InChIKey: PCNKHPLLQAAZLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.54, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccccc1.Cl
InChIKey: IPMFAMMJLSODRN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 370.92, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc(Cl)cc1.Cl
InChIKey: QSDOKWYHCRBALO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.37, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc(C)cc1.Cl
InChIKey: FKZRGNZPBWXERT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.95, ALogP 5.02, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc(OC)cc1.Cl
InChIKey: WXEVFPGLJHSRIY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.95, ALogP 4.72, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1cccc2ccccc12.Cl
InChIKey: VOQACPSTFYHRIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.98, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc2ccccc2c1.Cl
InChIKey: CCHJCSYBJFVUOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 420.98, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: AKAKPUBWKJQZDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.58, ALogP 5.73, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccco1.Cl
InChIKey: IQRQRWWNAURTBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 326.44, ALogP 3.65, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(OC)cc1.Cl
InChIKey: UGSXUXLTWNLYFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.51, ALogP 4.07, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: IFMKUIOHXZGAMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.02, ALogP 6.38, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccco1.Cl
InChIKey: GNFCNYLNANVAHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 360.88, ALogP 4.31, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1.Cl
InChIKey: ZUOSDGPVAVLVLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.48, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC[C@H]1CN(c2ncc(C#N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: JBCZCRDJYWCRCV-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.43, ALogP 4.96, HBA 5, HBD 0, PSA 46.4, QED 0.61
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: CSDQKSDODZFEOX-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.48, ALogP 5.48, HBA 5, HBD 1, PSA 51.29, QED 0.47
Compound (SMILES): CC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: GCVYMVHKOARNEP-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.5, ALogP 4.44, HBA 6, HBD 1, PSA 47, QED 0.61
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: TUAHPCBZDUMIPN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 518.47, ALogP 4.88, HBA 6, HBD 1, PSA 64.18, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnn[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: FAHWZKRRVQTVKR-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 519.46, ALogP 4.27, HBA 7, HBD 1, PSA 77.07, QED 0.52
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3noc(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: OCYROWFWTXOUBU-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.45, ALogP 4.44, HBA 7, HBD 1, PSA 81.5, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3ncon3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: BDSGFLHMKUKCCT-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.45, ALogP 5.14, HBA 7, HBD 0, PSA 61.53, QED 0.45
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: IRFWKBVXRGRZHN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.45, ALogP 5.14, HBA 7, HBD 0, PSA 61.53, QED 0.45
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnco3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PGVPAJGJNWPYEO-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 517.47, ALogP 3.98, HBA 9, HBD 1, PSA 100.44, QED 0.52
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: TZQOPZGWEWCZJX-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.49, ALogP 4.29, HBA 9, HBD 1, PSA 100.44, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: OYJDZOOZHGNEHH-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 545.48, ALogP 3.93, HBA 9, HBD 1, PSA 117.51, QED 0.51
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: ZZGDKADUOLXMKJ-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.48, ALogP 2.91, HBA 11, HBD 2, PSA 156.42, QED 0.44
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(C4CC4)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: NIXRVIKDVDAZGO-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.52, ALogP 3.48, HBA 11, HBD 2, PSA 156.42, QED 0.41
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(CO)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: OXORPFUVHKBMER-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 577.48, ALogP 2.09, HBA 12, HBD 3, PSA 176.65, QED 0.36
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: ZCLNYBIWYSEZGG-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 562.47, ALogP 2.18, HBA 12, HBD 3, PSA 182.44, QED 0.39
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(NS(C)(=O)=O)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: SCBUJZHWIZWZOY-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 640.56, ALogP 1.97, HBA 13, HBD 3, PSA 202.59, QED 0.32
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(N(C)C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: IRFUWVMQSIYRNE-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 590.52, ALogP 2.66, HBA 12, HBD 2, PSA 159.66, QED 0.4
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(NCCO)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: HLUWPHXJQROFAX-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 606.52, ALogP 2, HBA 13, HBD 4, PSA 188.68, QED 0.27
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: GFPISBCEPAILHU-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 576.49, ALogP 2.64, HBA 12, HBD 3, PSA 168.45, QED 0.37
Compound (SMILES): CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)nc2N)o1
InChIKey: PBJHFMFNDCDXRJ-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.52, ALogP 3.03, HBA 12, HBD 3, PSA 168.45, QED 0.34
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(Cl)n2)o1
InChIKey: NSSVIPMUXWWNIH-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.5, ALogP 3.45, HBA 11, HBD 2, PSA 142.43, QED 0.4
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIKey: TYZQHQRIQUPYRU-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 555.09, ALogP 3.1, HBA 11, HBD 2, PSA 142.43, QED 0.42
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C(F)(F)F)n2)o1
InChIKey: LBPUQNFLUJTXNI-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 609.06, ALogP 3.81, HBA 11, HBD 2, PSA 142.43, QED 0.38
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(CC)n2)o1
InChIKey: GMHZLTVEAIGJJD-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 569.11, ALogP 3.36, HBA 11, HBD 2, PSA 142.43, QED 0.39
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C3CC3)n2)o1
InChIKey: FNWLOJIPAPLASC-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 581.12, ALogP 3.67, HBA 11, HBD 2, PSA 142.43, QED 0.38
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C(C)C)n2)o1
InChIKey: PLTNLBRLQFIGTL-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 583.14, ALogP 3.92, HBA 11, HBD 2, PSA 142.43, QED 0.37
Compound (SMILES): CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C)n2)o1
InChIKey: RJGSIDJRNNLVKT-AEFFLSMTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 569.11, ALogP 3.49, HBA 11, HBD 2, PSA 142.43, QED 0.4
Compound (SMILES): CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIKey: SGVFDERDUYGIFF-CVEARBPZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 623.08, ALogP 4.2, HBA 11, HBD 2, PSA 142.43, QED 0.37
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIKey: JROWVCANYSYIFH-AEFFLSMTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.07, ALogP 3.4, HBA 8, HBD 2, PSA 120.16, QED 0.49
Compound (SMILES): CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIKey: SJHKZUZRGBEPFZ-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.08, ALogP 4.13, HBA 9, HBD 1, PSA 103.52, QED 0.48
Compound (SMILES): CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIKey: MDHIGNOFHUSPMA-GCJKJVERSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 553.11, ALogP 4.51, HBA 9, HBD 1, PSA 103.52, QED 0.45
Compound (SMILES): CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIKey: JVDPAJJJSDTVEH-XLIONFOSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 607.08, ALogP 5.22, HBA 9, HBD 1, PSA 103.52, QED 0.39
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnc(NC)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: FAYGVZCNVVTEKX-UTKZUKDTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 539.08, ALogP 4.12, HBA 9, HBD 1, PSA 103.52, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: PATAHDLWOUIKMS-UZLBHIALSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 525.06, ALogP 3.66, HBA 9, HBD 1, PSA 117.51, QED 0.53
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYJUYNXEXBHJIC-GCJKJVERSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.07, ALogP 4.42, HBA 6, HBD 1, PSA 81.25, QED 0.55
Compound (SMILES): CC[C@H]1CN(c2ncc(-c3nnc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: CKMASVQQGFXGPL-UTKZUKDTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 receptor
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.06, ALogP 3.82, HBA 7, HBD 1, PSA 94.14, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase H274Y mutant in Oseltamivir-resistant Influenza A virus A/Berlin/55/08(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: ZJEQGJQQTHSFFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.9, ALogP 4.25, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)Nc3ccc(C)cc3)c2=O)cc1
InChIKey: BXDBXZJXBLYBJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.88, ALogP 4.75, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: ZVILMDFEAURYHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 410.91, ALogP 4.55, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: FDASZPACAYUEQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.93, ALogP 4.61, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: CITYMLNAFHCPNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.49, ALogP 3.91, HBA 6, HBD 1, PSA 78.15, QED 0.71
Compound (SMILES): COc1ccc(-c2nn(C(=O)Nc3ccc(Cl)cc3)c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: NIIGNORJWADRGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.88, ALogP 4.75, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(-c3ccc(C)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: CHYSWBCIWZVCOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.51, ALogP 4.27, HBA 5, HBD 1, PSA 68.92, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(-c3ccc(C)cc3)nn(C(=O)Nc3ccc(Cl)cc3)c2=O)cc1
InChIKey: BAJPSORGQQMJRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 432.91, ALogP 5.11, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Cc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: IUINALILLTVIHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.91, ALogP 4.55, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)n2nc(-c3ccc(C)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: QKKOCCWVDHJYBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.88, ALogP 5.05, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): COc1ccc(-c2nn(C(=O)Nc3ccc(C)cc3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: PFWWYINRDLSQHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.88, ALogP 4.75, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: WEVOFRYSYXJTPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.9, ALogP 4.25, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccccc3)cc2n1
InChIKey: NMPLWZQDWJTUPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.48, ALogP 3.76, HBA 6, HBD 2, PSA 53.08, QED 0.64
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIKey: RMLMSXWYFUNBRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 409.48, ALogP 4.78, HBA 6, HBD 2, PSA 53.08, QED 0.55
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1
InChIKey: ZCCSXSGQBCSILH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.48, ALogP 4.66, HBA 7, HBD 2, PSA 62.31, QED 0.51
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccc(OC)nc3)cc2n1
InChIKey: DVMOXOIWYCBMCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 372.5, ALogP 3.17, HBA 8, HBD 2, PSA 75.2, QED 0.59
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: SEKDLSFOYZJGHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.59, ALogP 3.6, HBA 8, HBD 2, PSA 65.55, QED 0.53
Compound (SMILES): CNc1nc(NCCCN(C)C)c2sc(-c3ccc4nonc4c3)cc2n1
InChIKey: ZIBAHCFPPOHWMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.48, ALogP 3.3, HBA 9, HBD 2, PSA 92, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: MHUHPOWTAWMWOK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 375.49, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: OASXJJFETRSRIE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 297.4, ALogP 4.96, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIKey: PHIKAOOZNGLKDI-QQTULTPQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.268 nM (pChEMBL 9.569999694824219)
Descriptors: MW 435.55, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: UFZZMZCIWOEUKP-HIXSDJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 405.52, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: LGTLOCBNEXITRB-XQNSMLJCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 391.49, ALogP 4.93, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: WLMLZKXAEFRSCP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCOc1cccc2c1/C(=C(/CC)c1cccc(N(CC)S(C)(=O)=O)c1)c1ccccc1OC2
InChIKey: JLPKDDOHJYKBDN-NFFVHWSESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 477.63, ALogP 6.13, HBA 4, HBD 0, PSA 55.84, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C=C1c2ccccc2CCc2ccccc21
InChIKey: UBBQAQASCRSODZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(C=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: AZIDXGQGLZQBNU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2)[nH]1)C(C)C
InChIKey: JQAPVYUJGNPKDM-OXTACIITSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 823.03, ALogP 7.93, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: VIEYATVGDANFPT-GRZCADDISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 13.47 nM (pChEMBL 7.869999885559082)
Descriptors: MW 975.22, ALogP 6.6, HBA 12, HBD 3, PSA 211.87, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCNCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: QJPGPWKEDSKYEI-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 875.1, ALogP 4.95, HBA 11, HBD 4, PSA 194.36, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HOJVSBFCOGVKKL-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 903.16, ALogP 5.69, HBA 11, HBD 3, PSA 185.57, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LXLBEFCZPYQOGT-JKHTYAJZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 929.19, ALogP 6.08, HBA 11, HBD 3, PSA 185.57, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JSDRGYGJHPXCRG-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RHOINRMKFHAUBR-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 987.15, ALogP 6.2, HBA 12, HBD 3, PSA 194.8, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCS(C)(=O)=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HNPVDMKKTBSQIX-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 981.25, ALogP 4.71, HBA 13, HBD 3, PSA 219.71, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: FLKZVXPHHVWBHT-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 957.13, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCF)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DFWKWHMBSYPUBX-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 921.15, ALogP 5.64, HBA 11, HBD 3, PSA 185.57, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RAXDAUAQGPMNGN-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 876.09, ALogP 5.38, HBA 11, HBD 3, PSA 191.56, QED 0.27
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WMCGMZIYWBASPZ-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 903.16, ALogP 5.73, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: CACPLCPGCAXTSF-UTEJEFIYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 939.14, ALogP 5.98, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LDQLVMJOLFWNSH-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 907.12, ALogP 5.25, HBA 11, HBD 3, PSA 185.57, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: ZXNOXPQYTKIPIH-GCFYMPQISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 925.11, ALogP 5.54, HBA 11, HBD 3, PSA 185.57, QED 0.18
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: PLXZPANQGYHHNJ-ZJYDXQDKSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 919.15, ALogP 4.92, HBA 12, HBD 3, PSA 194.8, QED 0.19