lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N1N=C(c2ccc[nH]2)CC1c1ccco1
InChIKey: IAPQNVVLMQBMTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 69380 nM (pChEMBL 4.159999847412109)
Descriptors: MW 260.32, ALogP 2, HBA 3, HBD 2, PSA 70.55, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZETNBIOYGMKTTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.36, ALogP 6.67, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: LXXLIPWREZJZHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.51, ALogP 7.75, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: PKHDDSKORXIELY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 591.61, ALogP 8.39, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1F
InChIKey: WLXLWVOPXADBHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 563.53, ALogP 6.87, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3cccc(OC(F)(F)F)c3)s2)ccc1OCC(=O)O
InChIKey: FMBDSCXDWQLLHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.59, ALogP 7.51, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC(C)C)cc2)cc1
InChIKey: NWBICGJVFHWHKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.67, ALogP 7.57, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: GWKSYJBRKKYKOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.69, ALogP 8.28, HBA 6, HBD 1, PSA 77.88, QED 0.17
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: NHZFTKDZUNZWTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.72, ALogP 7.33, HBA 7, HBD 1, PSA 81.12, QED 0.18
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(-c4ccccc4)cc3)o2)ccc1OCC(=O)O
InChIKey: JJRIABUJBAYSFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.53, ALogP 6.42, HBA 6, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: ZNDXPRCORYDEAP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 521.48, ALogP 6.21, HBA 6, HBD 3, PSA 96.24, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YVCVALMTTAHIAN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 537.93, ALogP 6.72, HBA 6, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1Cl
InChIKey: TZPLNHKPNWQUJC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.99, ALogP 5.72, HBA 8, HBD 3, PSA 114.7, QED 0.24
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc(Cl)cc1
InChIKey: AFWGTQNLSWWEGI-QYWMOJRTSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.86, ALogP 2.95, HBA 6, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: DFAOFJULTLAWFO-YDNJPRRHSA-N
Target: Casein kinase I isoform alpha/subunit beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1-alpha/CK2beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 2.32, HBA 9, HBD 1, PSA 103.21, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-CYBMUJFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-JSGCOSHPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-UUOWRZLLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-KOSHJBKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: LAFZAKOTAAWTHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 565.71, ALogP 7.22, HBA 8, HBD 1, PSA 87.11, QED 0.13
Compound (SMILES): COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: RCFYVQKZSZFPBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.54, ALogP 6.74, HBA 7, HBD 1, PSA 87.11, QED 0.24
Compound (SMILES): CCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QRABYFHSKVYFQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 559.56, ALogP 7.13, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SPJGDMFEODKEDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.59, ALogP 7.52, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1
InChIKey: LXWVGOVRRHPVKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.53, ALogP 5.11, HBA 8, HBD 1, PSA 116.8, QED 0.31
Compound (SMILES): Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O
InChIKey: YAVTYPZLGGLRSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.4, ALogP 5.54, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Cc2ccc(O)c(O)c2)cc1O
InChIKey: BZBZUGSXRITWQR-QPJJXVBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.35, ALogP 2.18, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2C[C@@H](O)[C@@H](O)[C@H]12
InChIKey: KSWHMQGAWBUNLD-XAZAIFFQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 205.21, ALogP -3.51, HBA 6, HBD 5, PSA 104.39, QED 0.28
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)[C@H](O)CN2[C@H](O)C[C@H]1O
InChIKey: HHLGVTQXFOVXKK-CVBHLRHXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.21, ALogP -3.16, HBA 6, HBD 5, PSA 104.39, QED 0.29
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1F
InChIKey: FFUATTBAGBGJMR-ONGXEEELSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 397.39, ALogP 0.94, HBA 8, HBD 2, PSA 150.22, QED 0.56
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1F
InChIKey: FPBMCZXBNNWRRZ-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.39, ALogP 1.04, HBA 6, HBD 2, PSA 107.08, QED 0.85
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1F
InChIKey: IYZAUDYNOFCLEW-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.29, ALogP 1.8, HBA 6, HBD 2, PSA 107.08, QED 0.77
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1
InChIKey: MDEJMNFUZCWVBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.35, ALogP 2.66, HBA 7, HBD 1, PSA 105.18, QED 0.5
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(Cl)cccc5Cl)c4n3)c2c1
InChIKey: GLGROCMJDUBCIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.26, ALogP 3.69, HBA 7, HBD 1, PSA 105.18, QED 0.46
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccccc21
InChIKey: IYQNSOWQLSAIBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 384.4, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.51
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cccc(F)c21
InChIKey: GWIYWVOOKZDFBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)cc(C(F)(F)F)c1
InChIKey: UQRTWHYVLZPZCE-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.49, ALogP 4.16, HBA 6, HBD 3, PSA 80.21, QED 0.27
Compound (SMILES): CNCCNCc1ccc2c(c1)n1nc(C(F)(F)F)cc1c(=O)n2Cc1ccccc1OC
InChIKey: IQABLZHKDBHKNU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of N-terminal His-tagged mouse recombinant CARM1 expressed in Sf9 cells by microbeta counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.47, ALogP 3.03, HBA 7, HBD 2, PSA 72.59, QED 0.4
Compound (SMILES): Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12
InChIKey: MTYYVNZCZPYFBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C
InChIKey: BCTONXHZFGFJIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
InChIKey: RFFMAFBDIYXZRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 280.38, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
InChIKey: GQQOBKGSKQCRQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): CCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: FBJYRNGBDFBGRM-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 506.59, ALogP 5.25, HBA 7, HBD 1, PSA 69.79, QED 0.35
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: JEJHYHQYTOXLOT-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.57, ALogP 4.78, HBA 7, HBD 1, PSA 86.86, QED 0.37
Compound (SMILES): COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1
InChIKey: VJWBZZIGIQBWNR-UPVQGACJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.57, ALogP 4.68, HBA 7, HBD 1, PSA 67.58, QED 0.4
Compound (SMILES): COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4F)ccnc23)c1
InChIKey: TVWBHTHGDNQIBV-UNMCSNQZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 492.56, ALogP 4.82, HBA 7, HBD 1, PSA 67.58, QED 0.38
Compound (SMILES): Cc1cccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc12
InChIKey: JPYIAZNUEVMQGY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.53, ALogP 4.77, HBA 6, HBD 2, PSA 49.31, QED 0.68
Compound (SMILES): COc1cccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc12
InChIKey: SCGPFWBPIKULAT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.53, ALogP 4.47, HBA 7, HBD 2, PSA 58.54, QED 0.66
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: SPLWCWUAHGPYAN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.53, ALogP 4.77, HBA 6, HBD 2, PSA 49.31, QED 0.68
Compound (SMILES): COc1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: QRZODNJIPHRQEX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 384.53, ALogP 4.47, HBA 7, HBD 2, PSA 58.54, QED 0.66
Compound (SMILES): Fc1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: OMGFHJFQESVHOZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.49, ALogP 4.6, HBA 6, HBD 2, PSA 49.31, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: RQGLQNLOJSOQJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.85, ALogP 5.71, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc2c(-c3cn[nH]c3)cnn12
InChIKey: QEEYCINITWXPKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 478.43, ALogP 5.07, HBA 6, HBD 2, PSA 97.2, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: AHQVZQVSHSOLDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.4, ALogP 5.2, HBA 5, HBD 2, PSA 87.97, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)ccc5F)ccnc34)cn2)CC1
InChIKey: PIGVLAUTQMIRBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.57, ALogP 5.62, HBA 7, HBD 1, PSA 78.66, QED 0.27
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCC2)c1)c1cccc(Cl)c1
InChIKey: UGESFCUNULNQRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.83, ALogP 4.72, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCC2)c1)c1cccc(Cl)c1
InChIKey: USMQWRRKHLRXFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.8, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CC2)c1)c1cccc(Cl)c1
InChIKey: DVPJKCSLNVJDNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.77, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: ZXAGKBUSUTVPML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.79, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XZMOBKLRYXTSSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.73, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: PSQLPTUXUAHHKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 3.18, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: JROJOBDTYUBCFO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.01, ALogP 3.7, HBA 8, HBD 3, PSA 117.29, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]c(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: NURBYSCFSBBMLZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.89, ALogP 5.56, HBA 6, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: QDGJXOSRDOUWFQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511, ALogP 5.14, HBA 6, HBD 3, PSA 95.17, QED 0.26
Compound (SMILES): O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: SJCQYTOHJMCKJL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.99, ALogP 4.9, HBA 6, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc4ccccc4n3)CC2)c2ccccc21
InChIKey: KATQCYLUQBDXID-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4082 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.52, ALogP 2.93, HBA 6, HBD 1, PSA 72.16, QED 0.53
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21
InChIKey: AZOXTSAKHFHPFD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.54, ALogP 3.54, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccccc3-c3ccccc3)CC2)c2ccccc21
InChIKey: NLYVZLTWGVINDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.57, ALogP 4.05, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)C)CC3)CC2)c2ccccc21
InChIKey: XSGGRILSKJJOSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.56, ALogP 3.9, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): O=C1C[C@@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@]2(O)C=CC3=O
InChIKey: MTOHOIPTYJIUCH-VOBQZIQPSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.33, ALogP 1.75, HBA 6, HBD 4, PSA 115.06, QED 0.58
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)cc1F
InChIKey: YOOUBZAMNALQIB-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.49, ALogP 2.7, HBA 6, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)cc1F
InChIKey: ATZVSSYRFNGGBF-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.29, ALogP 1.8, HBA 6, HBD 2, PSA 107.08, QED 0.77
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2)cc1F
InChIKey: ZQXQPHLWVVDDHH-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.49, ALogP 2.7, HBA 6, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: VLPDMKHOWRSZAI-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.52, ALogP 3.01, HBA 6, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21
InChIKey: MRYVGOHMJFCIFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(Cl)cc21
InChIKey: UEMPIQREYQXXPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.84, ALogP 3.48, HBA 7, HBD 1, PSA 90.62, QED 0.47
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21
InChIKey: AWYBUVIAIMRQPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)[C@@H](c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12)[C@H](C(C)(C)O)O4
InChIKey: TXRIJCKIVJGAAY-OBVMIHPSSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 834.92, ALogP 8.94, HBA 13, HBD 6, PSA 209.49, QED 0.06
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c(C)c(C)[nH]c12
InChIKey: YIIXUMVWJVOYNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 279.39, ALogP 4.41, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1
InChIKey: YZIRPGUREXXEJC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 607.8, ALogP 5.04, HBA 5, HBD 0, PSA 77.06, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)CCNC(=S)Nc1ccc(O)c(NC(=O)CNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FDNCGFNUSOZDOH-LAZVRQORSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2 receptor expressed in COS7 cells assessed as stimulation of [3H]inositol phosphate formation
Measurement: ED50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1260.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)Nc1ccc(O)c(NC(=O)CNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WYWAMCZSXIJTGZ-PUEJQIECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2 receptor expressed in COS7 cells assessed as stimulation of [3H]inositol phosphate formation
Measurement: ED50 = 84.54 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1119.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)CCCCCNC(=S)Nc1ccc(O)c(NC(=O)CNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HQIMZXHZTVMKDI-JHSNEQDSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2 receptor expressed in COS7 cells assessed as stimulation of [3H]inositol phosphate formation
Measurement: ED50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1344.67
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1
InChIKey: VSKNCRWEPCCMFA-ROMGYVFFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 at 100 uM
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 473.45, ALogP 2.73, HBA 7, HBD 3, PSA 154.24, QED 0.37
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: WXEYWIXOJDRUIB-ZZXKWVIFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: SONJXLIPDOXRGA-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.6, ALogP 5.44, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc2[nH]ccc12
InChIKey: YXVARNRQCDABTC-VMPITWQZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.62, ALogP 5.83, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)ccc1F
InChIKey: ZZBKEJNYVUATIW-GMAHTHKFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 492.56, ALogP 4.82, HBA 7, HBD 1, PSA 67.58, QED 0.38
Compound (SMILES): COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4)ccnc23)c1
InChIKey: XGUFURVFQMAHHN-DQEYMECFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 488.6, ALogP 5.03, HBA 7, HBD 0, PSA 58.79, QED 0.35
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4)ccnc23)ccc1F
InChIKey: SRWHVBZLJOECLF-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.59, ALogP 5.17, HBA 7, HBD 0, PSA 58.79, QED 0.33
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4C)ccnc23)ccc1F
InChIKey: WVGILCCRPFXQQT-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.61, ALogP 5.47, HBA 7, HBD 0, PSA 58.79, QED 0.31
Compound (SMILES): Clc1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: LIQAHKYFQKUQHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.95, ALogP 5.12, HBA 6, HBD 2, PSA 49.31, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: LGGZIHWFCWXOHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.5, ALogP 4.37, HBA 8, HBD 2, PSA 92.45, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2c1
InChIKey: UNPSEWVRKIDQLW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.6, ALogP 3.87, HBA 8, HBD 2, PSA 83.45, QED 0.62
Compound (SMILES): Clc1cc2nc(NCCc3ccc(NC4=NCCS4)cc3)sc2cc1Cl
InChIKey: YLBSYBPVZUQWOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.39, ALogP 5.77, HBA 6, HBD 2, PSA 49.31, QED 0.55
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: YFLDXDKAJFYKMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 358.35, ALogP 3.45, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(OC)c1
InChIKey: QXJPKXOECIPUJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.41, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: LDHABZWBRPJHQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.38, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.71