lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OHWBGKONMFYEKL-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.5, ALogP 3.52, HBA 3, HBD 2, PSA 69.11, QED 0.63
Compound (SMILES): Cc1nc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C=C3CCCC[C@H]32)ccc1-c1ccccc1
InChIKey: LWXIVVHOCKKOPB-LYMFRUIQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.53, ALogP 5.99, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): CCc1nc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C=C3CCCC[C@H]32)ccc1-c1ccccc1
InChIKey: UJUCMAZGTPAJAB-LPMKHGSZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.56, ALogP 6.25, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: KCVPASSMLHHOIF-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 405.52, ALogP 4.3, HBA 3, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: KLBPUVPNPAJWHZ-UMSFTDKQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 585.73, ALogP 7.7, HBA 4, HBD 2, PSA 75.63, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: JDTOWOURWBDELG-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 463.6, ALogP 5.69, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OJBZHLUHWUVJEL-LHEWISCISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 605.8, ALogP 8.75, HBA 3, HBD 2, PSA 49.33, QED 0.14
Compound (SMILES): COC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DXUZZMIANHJYIU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.51, ALogP 4.21, HBA 4, HBD 1, PSA 52.32, QED 0.49
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): CCc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: NODFTCCHDGGLRY-PTRZMELESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.48, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: MNTWBBGJJCVNIX-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.53, ALogP 4.14, HBA 5, HBD 2, PSA 81.78, QED 0.5
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(C4CCCC4)cn3)[C@H]12
InChIKey: JDOPDYUCYMTQGR-ZAWFVRFLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.54, ALogP 5.76, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WUMHPVXOKHPCMF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.48, ALogP 5.14, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCCC4)cn3)[C@H]12
InChIKey: LSKGPGZPROETCR-WWWYJZHZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.53, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIKey: JINSIHHRPCXDRA-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.54, ALogP 4.22, HBA 5, HBD 1, PSA 61.55, QED 0.45
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCN(c5ccccc5)CC4)cn3)[C@H]12
InChIKey: DPFTURWFPGEFQJ-WTEZSIDUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.65, ALogP 5.43, HBA 5, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccco4)cn3)[C@H]12
InChIKey: PCUKMEQFHYUYCJ-MQIYWLOKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.48, ALogP 5.36, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(C)=O
InChIKey: HOGYDJCZSZCIJZ-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 449.57, ALogP 4.4, HBA 5, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccs4)cn3)[C@H]12
InChIKey: JXLFQKBJRNPMCO-MQIYWLOKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.55, ALogP 5.83, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccc(Cl)s4)cn3)[C@H]12
InChIKey: PSAXFUJCKXKIHC-PNQRPMFQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428, ALogP 6.48, HBA 4, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccsc4)cn3)[C@H]12
InChIKey: RTPHIAYBKZBFDH-TWYGJLKISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.55, ALogP 5.83, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4nccs4)cn3)[C@H]12
InChIKey: XXXMGOMCKCAJSG-HEFOVYEXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.54, ALogP 5.22, HBA 5, HBD 0, PSA 52.08, QED 0.67
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ncc[nH]4)cn3)[C@H]12
InChIKey: QMDCWFQXSNKBOA-HEFOVYEXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.49, ALogP 4.49, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cncn4C)cn3)[C@H]12
InChIKey: NPNYHPPDAPQQJQ-VZROKPJISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.52, ALogP 4.5, HBA 5, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccn4)cn3)[C@H]12
InChIKey: CGLLRFUVHXYPRN-HJJWFIEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.51, ALogP 5.16, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@H]12
InChIKey: MKIYHQMSCDHPEK-KMGVMBCXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.51, ALogP 5.16, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccncc4)cn3)[C@H]12
InChIKey: JLUURTBDHLZPOO-XEJXUHEHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.51, ALogP 5.16, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccc[n+]([O-])c4)cn3)[C@H]12
InChIKey: VRPCVIOWCYJTKZ-KMGVMBCXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.51, ALogP 4.4, HBA 4, HBD 0, PSA 66.13, QED 0.43
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cnccn4)cn3)[C@H]12
InChIKey: CKCXDAHWODZSLT-FCFPXSHRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.5, ALogP 4.56, HBA 5, HBD 0, PSA 64.97, QED 0.72
Compound (SMILES): C=C(Cl)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: FFJHGSVQZVEPST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.3, ALogP 4.09, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: BKEJZGUHRMPHFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.84, ALogP 3.36, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PLCUFCIVSDOHPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.87, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AIVPFDDXUIQFAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): C=C(C)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: DJZXYCWDSWBPFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.88, ALogP 3.91, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: ZWTXLFQWYYTSCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.9, ALogP 3.99, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC(C)(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: FWGSEKBVXZXUET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCC(C)C)c2cc(Cl)ccc2CO)cc1
InChIKey: RFYJQDARMQPLBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.95, ALogP 4.77, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CCCCC2)c2cc(Cl)ccc2CO)cc1
InChIKey: ZUVKOTROYDETSO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.96, ALogP 4.92, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)CC(C)(C)C)cc1
InChIKey: LVTFUIQRTNZOGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.98, ALogP 5.16, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cc(Cl)ccc2CO)C(C)C2CCCCC2)cc1
InChIKey: OHUNPIUVKQUKEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.99, ALogP 5.3, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CCC(CC)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: AYAXCBOADSEVRW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccccc1
InChIKey: UPDUYUXEJPRPQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.9, ALogP 4.22, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(CC)cc1
InChIKey: IDTLQKORIRXNPU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.95, ALogP 4.78, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: HDKIHBKIKZJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.98, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1cccc(C)c1
InChIKey: JSUIRVYWNCMFRL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(F)cc1
InChIKey: OXDRUSUGTYNQAM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.89, ALogP 4.36, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: FIBNDASOWKUFPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.79, ALogP 4.98, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZSIJLACSNPTDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.9, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: JVTBVFIJWURDDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.91, ALogP 4.09, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCOCC4)cn3)[C@H]12
InChIKey: RAYWVVAODGMQFG-UOMKVAILSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.53, ALogP 3.94, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GFFWDASSKNDNQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.92, ALogP 4.22, HBA 4, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KYSMQITZYFWIGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: SSAGACZMJCYUGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.79, ALogP 5.52, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZQYXEYYRAMWFDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.23, ALogP 6.18, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(F)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: XZRSYIVDTQKOHC-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.44, ALogP 6.05, HBA 3, HBD 0, PSA 39.19, QED 0.36
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(F)cc(F)cc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: QHMIGEHNHWEAJG-FMNPMJHZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 471.43, ALogP 6.19, HBA 3, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(F)cc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: XCGHGEVOIRJOGO-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 453.44, ALogP 6.05, HBA 3, HBD 0, PSA 39.19, QED 0.36
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(Cl)cc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: ZFZFABHLOVSBCO-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.89, ALogP 6.56, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(Cl)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: NDEUAIZNHGVTBW-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.89, ALogP 6.56, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(F)cc(F)cc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: AKCPCGPSCPOQSA-FMNPMJHZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.87, ALogP 5.82, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(F)cc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: HGXRYZWVIHTACZ-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(Cl)cc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: LVPVKZQREAQZCU-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.34, ALogP 6.2, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(F)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: MSVPBGONMUALMI-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(Cl)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: IJHURODMFRMRBT-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.34, ALogP 6.2, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1cc(F)ccc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: AAWUYHSAVNUPEU-SRFLYUCYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): CCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AEHTZESQBYHSRV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.26, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCCCN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FBUMZIOJTRMPJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.32, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(ccc(F)c1F)[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: VMWGFDICCUXJAO-WAMAQVDTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 437.87, ALogP 5.82, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C)CC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JMFPNAQZNGBMQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.37, ALogP 5.12, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(CCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HUHQKIHUHFDTTD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.31, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1cccc(F)c1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: LEWQRFRNQUZBHZ-WFAGITPTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): CC(CCCF)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IJJGIPBZVZVSCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.33, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WZELMIGAHJXWFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.33, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(F)cc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BEWNXUIFEFYIAT-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.43, ALogP 5.17, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(F)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: CIITXDCSDLBBPO-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 403.43, ALogP 5.17, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): CC(C1CCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OCVSOISGGAYYKC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.35, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(C1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QFAZGRCQNSLFAZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.38, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(Cl)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: PDDQIXVFAPBIQI-AEXASODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): CC(C1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUYIHEGPYVNQBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.41, ALogP 5.65, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGUUKVAZOCMGFC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.81, ALogP 6.1, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccc(Cl)cc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: HNYHPPOCQUDQJB-TVUVQBGUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 419.88, ALogP 5.68, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): CC(Cc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RAFYYZKZNFJMJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.39, ALogP 5.31, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(c1ccc2ccccc2c1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICXUQBGVABCBTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.42, ALogP 6.6, HBA 3, HBD 1, PSA 57.61, QED 0.33
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1cc(F)ccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: XHNCHWGKZZRYHX-SRFLYUCYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.43, ALogP 5.17, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): C/C=C/C(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: COYSKMOPPDEVFR-ONEGZZNKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1c(ccc(F)c1F)[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: JQCNPJDGMIEXGM-WAMAQVDTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.42, ALogP 5.31, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: OSHRDPYOVIJFMF-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.9, ALogP 4.13, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1cccc(F)c1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BNNQIOVCRPIUNS-WFAGITPTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.43, ALogP 5.17, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIKey: YEGVLLQDOGYWDQ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.93, ALogP 4.52, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVAXCDFYKXYUNJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.34, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): C=CC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: INNCORFAGBQIBY-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.33, ALogP 4.65, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): C[C@H](CCc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FRHYYMZXUMYAEY-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.41, ALogP 5.7, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKWFVZWLUGNVAC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta-APP cleavage in human H4 cells assessed by measuring Abeta40 production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.37, ALogP 5.26, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(C)c1O)C[C@H]3N(C)CC2
InChIKey: UHYZEOGGPBAXJR-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: UBCLTXIFVDEQLA-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HATGKOHTAYTUSG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 281.36, ALogP 2.64, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HPYHWVGULBZELQ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.41, ALogP 3.42, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccccc1[C@@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: PBRFZUOCABCOOY-DJJNJRNKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.45, ALogP 5.91, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: MAPHAVSITGYHDG-DJJNJRNKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.44, ALogP 5.03, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): O=C1OC[C@H]2[C@@H]1Cc1ccccc1[C@@H]2/C=C/c1ccc(-c2cccc(Cl)c2)cn1
InChIKey: OWGKJNOKBSHVFV-DJJNJRNKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 401.89, ALogP 5.54, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): O=C1OC[C@H]2[C@H](/C=C/c3ccccn3)c3ccccc3C[C@@H]12
InChIKey: ZFOMKRIYFBVMQA-JRIAPWDTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 291.35, ALogP 3.22, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: RNMYQCPIRFZQRK-YVMONPNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.45, ALogP 6.7, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: OLSUUWSGNPUGLF-SIZVABSNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.46, ALogP 4.77, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): COc1ccc(C#CC(/C=C\CSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: MAIMCUBAFTYMHJ-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.68, ALogP 7.62, HBA 4, HBD 1, PSA 55.76, QED 0.13
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3c4ccccc4C[C@@H]4C(=O)O[C@H](C)[C@@H]43)ccc2c1
InChIKey: OLSUUWSGNPUGLF-XTBNDLTHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.46, ALogP 4.77, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2ccccc2)ccc1OCC(=O)O
InChIKey: LCBGNDHANVRJRU-JYRVWZFOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: WNMKKMPFRUKQOQ-YVMONPNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 491.38, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3c4ccccc4C[C@@H]4C(=O)O[C@@H](C)[C@@H]43)ccc2c1
InChIKey: OLSUUWSGNPUGLF-BHLNEDFRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 385.46, ALogP 4.77, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)O[C@@H](C)[C@@H]34)ccc2c1
InChIKey: OLSUUWSGNPUGLF-HNWKXENCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 3139 nM (pChEMBL 5.5)
Descriptors: MW 385.46, ALogP 4.77, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: BKKQLMVEJSFFIA-PLNGDYQASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.37, ALogP 5.39, HBA 4, HBD 1, PSA 68.65, QED 0.34
Compound (SMILES): COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)OC(C)(C)[C@@H]34)ccc2c1
InChIKey: QFWLHDOJOUROSK-OECJEZGYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.49, ALogP 5.16, HBA 4, HBD 0, PSA 48.42, QED 0.57
Compound (SMILES): COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)OC[C@@H]34)ccc2c1
InChIKey: RXMYLZVQPHYFRX-MFHMPTHUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.44, ALogP 4.39, HBA 4, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: NSXPGFYHBMWYSN-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.38, ALogP 7.01, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(Cl)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: DHHAEXKQKQOKMF-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.83, ALogP 6.64, HBA 3, HBD 1, PSA 55.76, QED 0.26