lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RQHSTYNDFTYXBK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 560.52, ALogP 6.62, HBA 3, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CCCC1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: LQONCZWYZLNINV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.48, ALogP 4.69, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: IHBSSBISPQPZFN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.48, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: UVGQAXFTPWTFDK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.51, ALogP 5.87, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC(C)(C)OCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: YZNXPVWXOPQROK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 451.59, ALogP 5.24, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): C=CCOCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: PWEWHYBYAIEGEP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.54, ALogP 4.63, HBA 4, HBD 2, PSA 61.38, QED 0.38
Compound (SMILES): O=C(c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)C(F)(F)P(=O)(O)O
InChIKey: CFHYGXLSXLRHJZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.44, ALogP 3.94, HBA 6, HBD 2, PSA 155.12, QED 0.17
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: TVHAGEQIVNNPMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.53, ALogP 4.82, HBA 6, HBD 2, PSA 120.69, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIKey: VYKLYBIUABMCLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 704.46, ALogP 5.05, HBA 8, HBD 3, PSA 167.22, QED 0.17
Compound (SMILES): COc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)ccc1C(F)(F)P(=O)(O)O
InChIKey: NXLCBCPFILNDJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 655.59, ALogP 4.3, HBA 9, HBD 3, PSA 176.45, QED 0.18
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: YGZGHANEFYTVGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 727.5, ALogP 3.78, HBA 7, HBD 3, PSA 178.82, QED 0.22
Compound (SMILES): COc1cc(CN(Cc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)ccc1C(F)(F)P(=O)(O)O
InChIKey: AJBKTUZNIXGUJQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 678.63, ALogP 3.03, HBA 8, HBD 3, PSA 188.05, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: DRGILYSXCIOSKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 691.44, ALogP 3.99, HBA 6, HBD 3, PSA 161.75, QED 0.23
Compound (SMILES): OC(COc1ccccc1)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: KBKJJYJMBAVLQO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 471.58, ALogP 5.5, HBA 4, HBD 2, PSA 61.38, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: QUCQYWKXRBMJNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 512.43, ALogP 4.21, HBA 5, HBD 2, PSA 138.05, QED 0.25
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NTNNAUBRLBPNTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.43, ALogP 4.3, HBA 3, HBD 2, PSA 94.91, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccc(OCC(=O)O)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: BIPKVPVSZBSWAN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 562.51, ALogP 4.04, HBA 5, HBD 3, PSA 127.61, QED 0.27
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CNCc2ccc(-c3csnn3)cc2)cc1
InChIKey: XCJFBPOFXWOKJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 411.37, ALogP 3.72, HBA 5, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): OC(COCc1ccccc1)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VFDSMHHFIVMKKE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 485.6, ALogP 5.64, HBA 4, HBD 2, PSA 61.38, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: AQRKVSQSALSZQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.47, ALogP 3.77, HBA 5, HBD 3, PSA 141.44, QED 0.31
Compound (SMILES): O=C(c1ccc(O)cc1)N(Cc1ccc(-c2csnn2)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: MKYGAIOCZHQORX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 531.48, ALogP 4.98, HBA 6, HBD 3, PSA 123.85, QED 0.27
Compound (SMILES): O=C(O)COc1ccc(C(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: GMALMXCDHHXTFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.51, ALogP 4.74, HBA 7, HBD 3, PSA 150.15, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@H](CC1SCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: WSNJYSNNBVYSQQ-ZQSABATQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 749.95, ALogP 2.91, HBA 10, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CC1SCCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: CIMKRSGIQKYMHI-PWUMOYQDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 763.98, ALogP 3.3, HBA 10, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CC1SCc2ccccc2CS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: YYJVDGMGHQCCSK-AYFFUCQDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 826.05, ALogP 4.61, HBA 10, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CC1OCCO1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: GVXMKPVUSCNMNM-ZQSABATQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 717.82, ALogP 1.48, HBA 10, HBD 6, PSA 227.56, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CC1OCCCO1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: YBTIWYVRWNOJDE-PWUMOYQDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 731.84, ALogP 1.87, HBA 10, HBD 6, PSA 227.56, QED 0.11
Compound (SMILES): CCCC(NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: DXVWBGGHXAXREN-AGDVDVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 701.86, ALogP 3.15, HBA 8, HBD 6, PSA 209.1, QED 0.11
Compound (SMILES): CCCCC[C@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: PVQNEPRTDDNIEP-AGDVDVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 701.86, ALogP 3.29, HBA 8, HBD 6, PSA 209.1, QED 0.08
Compound (SMILES): CCCC(NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: UWVAIHDUFUEXNR-AGDVDVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 699.85, ALogP 2.9, HBA 8, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: ZHVMEZXHKSSDJL-ZLMDOPAYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 serine protease 1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 685.82, ALogP 2.51, HBA 8, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): OC(COCc1ccco1)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VSUZTXVBVZBVPK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 475.56, ALogP 5.23, HBA 5, HBD 2, PSA 74.52, QED 0.35
Compound (SMILES): OCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: WPTONNKYVZALRU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 395.48, ALogP 3.42, HBA 4, HBD 3, PSA 72.38, QED 0.6
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1F
InChIKey: STMYHCJDMXAMCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.46, ALogP 3.91, HBA 5, HBD 3, PSA 141.44, QED 0.3
Compound (SMILES): CCOc1cccnc1Nc1cccc(C)n1
InChIKey: ORDSOSQROZOFQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.28, ALogP 2.93, HBA 4, HBD 1, PSA 47.04, QED 0.88
Compound (SMILES): CCOc1cccnc1Nc1ccccn1
InChIKey: QXDACVHUAQTTKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 215.26, ALogP 2.62, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): CCOc1cccnc1Nc1cccc(OC)n1
InChIKey: GJTVCRARAGKWSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 245.28, ALogP 2.63, HBA 5, HBD 1, PSA 56.27, QED 0.88
Compound (SMILES): COc1cccc(N(NC2=NCCO2)c2ccc(C)cc2)c1
InChIKey: IOEIAXGHDJMROV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1A adrenergic receptor expressed in human embryonic kidney (HEK293) cells
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 297.36, ALogP 3.03, HBA 5, HBD 1, PSA 46.09, QED 0.88
Compound (SMILES): CC(O)[C@H](CO)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: LORFCRZQKHJHLR-KESSSICBSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 409.51, ALogP 3.8, HBA 4, HBD 3, PSA 72.38, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1Cl
InChIKey: BBSSZOUBSLKQBN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.91, ALogP 4.42, HBA 5, HBD 3, PSA 141.44, QED 0.29
Compound (SMILES): CCOc1cccnc1Nc1cccc(C(F)(F)F)n1
InChIKey: MDYAJCYWMZKJFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.25, ALogP 3.64, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): CCOc1cccnc1Nc1cccc(C(=O)OC)n1
InChIKey: RCDZSTBIPOCJJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 273.29, ALogP 2.41, HBA 6, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): Cc1ccc(N(NC2=NCCO2)c2cccc(O)c2)cc1
InChIKey: HAIKGHUWKLUYNG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1A adrenergic receptor expressed in human embryonic kidney (HEK293) cells
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 283.33, ALogP 2.73, HBA 5, HBD 2, PSA 57.09, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CF)cc1
InChIKey: DZUBHCGQYMMGJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant cyclooxygenase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.36, ALogP 3.13, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CC(O)[C@@H](CO)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: LORFCRZQKHJHLR-IJBYHRAESA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 409.51, ALogP 3.8, HBA 4, HBD 3, PSA 72.38, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1Br
InChIKey: JYLBOSQILQEHKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.36, ALogP 4.53, HBA 5, HBD 3, PSA 141.44, QED 0.27
Compound (SMILES): COc1cccnc1Nc1cccc(C)n1
InChIKey: AXYSWEVLAQUWGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 215.26, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1A adrenergic receptor expressed in human embryonic kidney (HEK293) cells
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1A adrenergic receptor expressed in human embryonic kidney (HEK293) cells
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)C(N)CCCCN
InChIKey: YKFORZPFABJQKU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 313.53, ALogP 3.48, HBA 3, HBD 3, PSA 81.14, QED 0.38
Compound (SMILES): CC(O)C(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: MGSUIVHUDISMOK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.5, ALogP 3.8, HBA 4, HBD 3, PSA 72.38, QED 0.58
Compound (SMILES): O=C(O)COc1c(F)cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1F
InChIKey: KGOIRKMQHQOQMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.45, ALogP 4.05, HBA 5, HBD 3, PSA 141.44, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1C(F)(F)F
InChIKey: PSOLNEHPQOHIIB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.46, ALogP 4.79, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1OC(F)(F)F
InChIKey: QDJRZWOHRAFBEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 625.46, ALogP 4.67, HBA 6, HBD 3, PSA 150.67, QED 0.19
Compound (SMILES): OCCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: YBMZEBSOWRGIRM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 393.51, ALogP 4.83, HBA 3, HBD 2, PSA 52.15, QED 0.57
Compound (SMILES): CC(O)[C@H](C)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ANNVGMWEQAWULD-BHWOMJMDSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 393.51, ALogP 4.83, HBA 3, HBD 2, PSA 52.15, QED 0.65
Compound (SMILES): CC(O)[C@@H](C)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ANNVGMWEQAWULD-TZHYSIJRSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 393.51, ALogP 4.83, HBA 3, HBD 2, PSA 52.15, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)ccc1OCC(=O)O
InChIKey: BHFXCWPDESVEHQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.49, ALogP 4.08, HBA 5, HBD 3, PSA 141.44, QED 0.3
Compound (SMILES): OCCCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: QKVRQEHPWSQASL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 407.53, ALogP 5.22, HBA 3, HBD 2, PSA 52.15, QED 0.5
Compound (SMILES): CC(=O)OCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: HOXDQBJIZIWTNT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.49, ALogP 4.63, HBA 4, HBD 1, PSA 58.22, QED 0.61
Compound (SMILES): O[C@H]1CNC(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1
InChIKey: NWUCCGFOUDIMGP-FOIFJWKZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 420.53, ALogP 3.79, HBA 4, HBD 3, PSA 64.18, QED 0.59
Compound (SMILES): CC(=O)N1C[C@H](O)CC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RNJWBAKLCQSABU-XMMISQBUSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.57, ALogP 4.04, HBA 4, HBD 2, PSA 72.46, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc(C)c1OCC(=O)O
InChIKey: TUQYBZWITCEUSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 569.52, ALogP 4.38, HBA 5, HBD 3, PSA 141.44, QED 0.29
Compound (SMILES): C[C@@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: BNZXWZGNVGNTIB-MRXNPFEDSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.48, ALogP 4.44, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WBLVHHHWMJPSGY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.69, ALogP 7.4, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: XJXGOZMPLSPCFU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 479.71, ALogP 7.43, HBA 4, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)ccc1O
InChIKey: RXPGKGGASDTTKD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.44, ALogP 3.71, HBA 5, HBD 4, PSA 152.44, QED 0.31
Compound (SMILES): Cc1ccc(C#N)c(Nc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)n1
InChIKey: ZSLMOYVTOZQGFI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 360.46, ALogP 4.78, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): C[C@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: BNZXWZGNVGNTIB-INIZCTEOSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 379.48, ALogP 4.44, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
InChIKey: MJCJZNBWYQMGKR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.72, ALogP 7.46, HBA 4, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): O=C(O)COc1c(F)ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c1F
InChIKey: HAYLLDHMNIZOAB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 577.45, ALogP 4.05, HBA 5, HBD 3, PSA 141.44, QED 0.23
Compound (SMILES): CCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ZCXGVZVTEWOJMU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.51, ALogP 4.83, HBA 3, HBD 2, PSA 52.15, QED 0.63
Compound (SMILES): CCCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: GUDLCZGAURQOQZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 407.53, ALogP 5.22, HBA 3, HBD 2, PSA 52.15, QED 0.56
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)C(C)(C)C)c(C)c1)c1ccc(NCC(O)C(C)(C)C)c(C)c1
InChIKey: JCWZJZVTGUGXSB-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.75, ALogP 7.05, HBA 4, HBD 4, PSA 64.52, QED 0.29
Compound (SMILES): CC(=O)c1cccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1
InChIKey: WPOUODNDDMGKFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 583.5, ALogP 3.97, HBA 6, HBD 3, PSA 158.51, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)c3ccccc3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: VTXUWEZRZAQYNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 660.59, ALogP 5.02, HBA 6, HBD 4, PSA 170.54, QED 0.14
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: OQGMUPUFKVSJLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 648.6, ALogP 3.02, HBA 7, HBD 3, PSA 178.82, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: CBNYIKBHZCSLNJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 612.54, ALogP 3.23, HBA 6, HBD 3, PSA 161.75, QED 0.25
Compound (SMILES): CCCCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: IQHQCVIBXRNUMY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 421.56, ALogP 5.61, HBA 3, HBD 2, PSA 52.15, QED 0.5
Compound (SMILES): CCCCCCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: QHBYPQQDZLFCSV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 449.61, ALogP 6.39, HBA 3, HBD 2, PSA 52.15, QED 0.35
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1
InChIKey: DRXQBXQHEJFWIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]testosterone
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 454.7, ALogP 6.56, HBA 4, HBD 4, PSA 64.52, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)Cc2cccs2)cc1
InChIKey: ABDQNRCWGSGNBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.49, ALogP 3.83, HBA 6, HBD 3, PSA 141.44, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: IWMFSFRUELQRAL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 634.57, ALogP 3.14, HBA 7, HBD 4, PSA 187.61, QED 0.2
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: FZKPYRVHIKXMTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 625.57, ALogP 4.29, HBA 8, HBD 3, PSA 167.22, QED 0.19
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(-c3csnn3)cc2)cc1
InChIKey: JRDQPXVMPURNFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 611.54, ALogP 4.29, HBA 8, HBD 3, PSA 167.22, QED 0.21
Compound (SMILES): OC(Cc1ccccc1)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: JHUBTAKOHPGTET-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.58, ALogP 5.67, HBA 3, HBD 2, PSA 52.15, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: LCMLIFNQTPEZII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]testosterone
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.69, ALogP 6.98, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CC(=O)NCCN(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: QSGDYSRGDZHSDW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.45, ALogP 1.7, HBA 6, HBD 4, PSA 170.54, QED 0.29
Compound (SMILES): CCOCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: XISSKUCOTAAYKE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 423.53, ALogP 4.46, HBA 4, HBD 2, PSA 61.38, QED 0.56
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: DMCUZJAZGBRFBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]testosterone
Measurement: Ki = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.66, ALogP 4.96, HBA 5, HBD 4, PSA 81.95, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: YUHGPRDTZYLKEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]testosterone
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 455.64, ALogP 5.17, HBA 5, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: XTPGWIXRAQSULL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 576.51, ALogP 2.58, HBA 6, HBD 3, PSA 161.75, QED 0.34
Compound (SMILES): CC(C)OCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: KEUKMNZDHGINNL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 437.56, ALogP 4.85, HBA 4, HBD 2, PSA 61.38, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C(F)(F)F)cn3)ccc2o1
InChIKey: SLJHHQVTTPPFTA-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 389.42, ALogP 5.62, HBA 4, HBD 1, PSA 41.3, QED 0.62
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
InChIKey: DITSBKTVHHYDRT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.56, ALogP 6.14, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: RVKDOPZXTQZHGI-CPCPMQCNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 800.01, ALogP 4.93, HBA 8, HBD 5, PSA 188.87, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: RYKGRKUXNVWMOG-KRMVMEJGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 743.9, ALogP 3.67, HBA 7, HBD 6, PSA 199.87, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)/C=C/CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: MLIBUDAAAPMPML-SBMFJFICSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 770.97, ALogP 3.67, HBA 7, HBD 5, PSA 182.88, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: SJLJRBLTLOOBIN-KPUIEATDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 802.03, ALogP 4.85, HBA 8, HBD 5, PSA 188.87, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: MRGBFMHIJSOQIX-KPMNLTOXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 745.92, ALogP 3.59, HBA 7, HBD 6, PSA 199.87, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: SVXTYUSNXFFBOB-HDRUWMPFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against NS3 serine protease of hepatitis c virus
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 772.99, ALogP 3.59, HBA 7, HBD 5, PSA 182.88, QED 0.2
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1
InChIKey: MJJDANHWHHWHME-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(Cl)c2c1
InChIKey: BATCSWBRXVCEJI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 289.69, ALogP 4.11, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): Oc1ccc(-c2cc(Br)c3cc(O)ccc3n2)cc1
InChIKey: XRUZUCBHVAMRMC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(Br)c2c1
InChIKey: AICOQICFGBXDBO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 334.14, ALogP 4.21, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): O=C(CNC1CC2CCCC1C2)N1CCC[C@H]1C(O)O
InChIKey: PVJXCUHDUBMQIG-SKQCGHHBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4 using Gly-Pro-AMC in fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.38, ALogP 0.46, HBA 4, HBD 3, PSA 72.8, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1
InChIKey: FGSBNIBNUVNBIW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc3c(Br)c(O)ccc3n2)cc1
InChIKey: BLXVDNNULRNBGB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CCF)cc1
InChIKey: FUDHASBGRVLGEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant cyclooxygenase 2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.38, ALogP 3.17, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: KKULHWAGAYCAAF-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 616.76, ALogP 3.95, HBA 8, HBD 2, PSA 101.6, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-]
InChIKey: KWCGQPMVBRBAJR-UHFFFAOYSA-M
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 393.72, ALogP 6.93, HBA 1, HBD 1, PSA 12.03, QED 0.23