lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)s1
InChIKey: UVDYNJXUCJCCQN-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.96, ALogP 3.62, HBA 5, HBD 1, PSA 79.61, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIKey: YBRCCTKNDQHCPN-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7181 nM (pChEMBL 5.144000053405762)
Descriptors: MW 402.48, ALogP 1.64, HBA 6, HBD 1, PSA 97.43, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: VNQYFGMDDSWIQG-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7054 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 417.49, ALogP 2.51, HBA 6, HBD 1, PSA 105.64, QED 0.68
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccn1
InChIKey: NOHCOUPVAPZIBR-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 7181 nM (pChEMBL 5.144000053405762)
Descriptors: MW 399.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): COc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: KAXMPFDXCLPAGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): COc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CECBDGKHOSMIRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)nc1
InChIKey: ZKNSCPDFVLIXAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: GAFJBHLQANNUBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)ccn1
InChIKey: GIFSZBKVFDQIIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): CC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CJKLNGBOTSHTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.49, ALogP 1.67, HBA 7, HBD 1, PSA 75, QED 0.71
Compound (SMILES): O=C1Cc2cc(OC3CN(c4c5c(nc6ccnn46)CCNCC5)C3)ccc2N1
InChIKey: BLAATJSMNSTOKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.45, ALogP 1.18, HBA 7, HBD 2, PSA 83.79, QED 0.7
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as decrease in 10 uM 5-chloroindole-induced increase in intracellular calcium release
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-GOOGKZTPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-CAUKCHDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes
Measurement: Ki = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes
Measurement: Ki = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: GACBJAOXQGFNDL-RAOGCBAWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.39, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of Alpha-2C adrenergic receptor
Measurement: Ki = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: CYGJYGBJMGYQGR-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VSGDYFXFEPKTGU-XUTJKUGGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.59, ALogP 5.99, HBA 6, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIKey: WQWMRDGYOCXAEA-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.51, ALogP 5.31, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1
InChIKey: SGYVANQNHBGWFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13xATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM beta-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 25C. with a 0.5 Î¼L volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 uL of the ATP/Tyr-Sox peptide substrate mix and monitored every 71 seconds for 60 minutes at lamda ex360/lamda em485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.94, ALogP 4.64, HBA 8, HBD 2, PSA 97.84, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: APHGZZPEOCCYNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of TEL fused BLK (unknown origin) transformed in mouse BaF3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(Cc2nn[nH]n2)cc1
InChIKey: FQIHMSNTPCUEJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.46, ALogP 4.08, HBA 6, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(Cc4nn[nH]n4)cc3)c2c1
InChIKey: OXHKCSROASTWEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.5, ALogP 3.99, HBA 5, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(-c4nn[nH]n4)cc3)c2c1
InChIKey: NYFIBTRUTSLHFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.47, ALogP 4.07, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCc4nn[nH]n4)cc3)c2c1
InChIKey: YSFBRPKSLZZJHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.53, ALogP 4.19, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1
InChIKey: QLWJDADNAVASIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.5, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SBSCNZXSTNYRFW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.68, ALogP 5.51, HBA 6, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)c2c1
InChIKey: YZAQXCXJBZNAJC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)NS(=O)(=O)c4ccccc4Cl)cc3)c2c1
InChIKey: BQLWDKQVDJDCRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 570.14, ALogP 5.77, HBA 5, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: JCRACIQTBPKNNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.74, ALogP 5.57, HBA 6, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CS(=O)(=O)NC(=O)C4(c5c(Cl)cccc5Cl)CC4)cc3)c2c1
InChIKey: XZXWOTHXDSTNOF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.6, ALogP 6.87, HBA 5, HBD 1, PSA 83.55, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: LAYMRPNOHFPLQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.66, ALogP 4.82, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): CNC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JIEGLGMKBRORCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 535.69, ALogP 5.08, HBA 5, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N4CCCC4)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: NJOGEUTXBVFHJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 575.76, ALogP 5.96, HBA 5, HBD 2, PSA 95.58, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(Cl)cc34)cc2)cc1
InChIKey: RGHPRBVJEZAKFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.55, ALogP 6.12, HBA 5, HBD 2, PSA 95.58, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(F)cc(F)cc34)cc2)cc1
InChIKey: FXQPEZRIFBHRPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 557.64, ALogP 5.09, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(Cl)cc(C(F)(F)F)cc34)cc2)cc1
InChIKey: MLWXAWHTWHMUAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.11, ALogP 6.48, HBA 5, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)ccc(C)c34)cc2)cc1
InChIKey: WFKRGDPJQBYBAD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)c2c1
InChIKey: ANRAKMNOGBONEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.62, ALogP 5.95, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(-c2c(C(=O)N(C)C)sc3c(C)cc(C)cc23)cc1
InChIKey: RFLCCBORSMQZKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.66, ALogP 5.8, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4ccccn4)cc3)c2c1
InChIKey: LSNPUSKSGBZRJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.63, ALogP 5.18, HBA 4, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): COc1ccccc1C1(C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)CC1
InChIKey: SOKXXCRNJNIPPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 526.7, ALogP 6.29, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNC(=O)Cc4c(Cl)cccc4Cl)cc3)c2c1
InChIKey: XDELQGDTMHXIBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.53, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.27
Compound (SMILES): Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCNc4ncccn4)cc3)c2c1
InChIKey: JITDPABHFPFTJJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Ratio of Ki for EP4 receptor to EP4 receptor in presence of 10% HSA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.58, ALogP 5.33, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIKey: HDEDHPBSKOEMPW-AQYVVDRMSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 567.62, ALogP 6.58, HBA 7, HBD 2, PSA 110.61, QED 0.26
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GZYITZKAMSNQMT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IQBYLOOYQGIZCS-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.35, ALogP 6.24, HBA 7, HBD 2, PSA 110.61, QED 0.24
Compound (SMILES): O=C(NCc1nn[nH]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NCKNXZMACSRNIH-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.38, ALogP 5.91, HBA 7, HBD 2, PSA 110.61, QED 0.23
Compound (SMILES): CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: UCXDATDHRBYGIQ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 603.48, ALogP 6.39, HBA 8, HBD 2, PSA 119.84, QED 0.2
Compound (SMILES): C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ODUUUGYLEOEHRQ-CCVNUDIWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.49, ALogP 5.85, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: ICMQWDRNYHZLHQ-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.52, ALogP 6.24, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): Cc1cc(/C(=N/OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C2CCCCC2)ccc1OCC(=O)O
InChIKey: RYEAHDYVEBVUFB-MHTZHOPKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 546.61, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.22
Compound (SMILES): C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: PBHDPGOAVGEBLP-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.43, ALogP 4.36, HBA 6, HBD 1, PSA 94.15, QED 0.45
Compound (SMILES): C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIKey: KOKMBZJOVKNCIL-PCLIKHOPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with PPRE3-TK-luc assessed as beta-galactosidase activity after 20 to 22 hrs by luciferase based transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.45, ALogP 4.67, HBA 6, HBD 1, PSA 94.15, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H]2Cc3ncc(-c4ccc5c(n4)C[C@@H]4C[C@@H](C)C[C@]56NCCC[C@H]46)cc3[C@]3(C1)NCCC[C@H]23
InChIKey: CBERWKKQXZDPGS-AKGGLISVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.72, ALogP 5.74, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HEMFWPJCESMEDL-QBPLJRLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 842.07, ALogP 5.37, HBA 8, HBD 5, PSA 183.24, QED 0.07
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: MFTIFCUQYSAMLU-FMLRHLGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 796.03, ALogP 4.13, HBA 9, HBD 5, PSA 183.24, QED 0.16
Compound (SMILES): CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
InChIKey: FORMHTPKYXAYSB-SPHURBIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 858.1, ALogP 5.15, HBA 9, HBD 5, PSA 183.24, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: NUOROLSRIMMSEX-WUPFMNCUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 692.88, ALogP 4.03, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
InChIKey: BXMWIRLJJNVREQ-PFDUYEAOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.8, ALogP 3, HBA 7, HBD 4, PSA 154.14, QED 0.29
Compound (SMILES): COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1
InChIKey: NXLITCKBWIAXEQ-QPMRDEQLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 722.91, ALogP 4.03, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: FUEBVLZNNDKTAY-IPDPXPSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 688.89, ALogP 3.4, HBA 8, HBD 4, PSA 163.37, QED 0.23
Compound (SMILES): COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: PVPCBXKRPVESEX-LMDNDRLDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.86, ALogP 2.6, HBA 9, HBD 4, PSA 172.6, QED 0.23
Compound (SMILES): COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
InChIKey: KSBWLAGPKYTNIN-WUPFMNCUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.92, ALogP 4.23, HBA 8, HBD 3, PSA 143.5, QED 0.27
Compound (SMILES): c1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)n2)cc1
InChIKey: OTYQXOHDRTWMJY-MUJYYYPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.41, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): c1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: HQWOOKZKFBMBCD-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 203.29, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1ccccc1)C2
InChIKey: SYNKGZURWSKSDC-DABQJJPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 217.31, ALogP 2.69, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Clc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: NUQHQIXAXZDZPW-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2261 nM (pChEMBL 5.650000095367432)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CEJARUPLPSANRD-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1ccccc1O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: MJWXDPDEDHUUJV-JGPRNRPPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Brc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PICCBNDESXQSTL-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.18, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Ic1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: LXIOTZOSBNBEKN-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.18, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: XWDJHMXLIXWQGQ-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 221.28, ALogP 2.49, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: PHOVKMVBVOKTKB-DABQJJPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 217.31, ALogP 2.66, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: WQUWMFJMVPTZHQ-DDFAGTSDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.28, ALogP 2.26, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: CIJDXZHBTVURGN-PTEHBNRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 3861 nM (pChEMBL 5.409999847412109)
Descriptors: MW 271.28, ALogP 3.37, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: IQNGYWRUWKYNSE-GNXNZQSNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 2775 nM (pChEMBL 5.559999942779541)
Descriptors: MW 233.31, ALogP 2.36, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): N#Cc1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: OGKOSOTXSHSDIP-DABQJJPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.29, ALogP 2.22, HBA 3, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-IBGZPJMESA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse group 2A sPLA2 by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: QTCPFCYZZJFWOO-LJQANCHMSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 383.57, ALogP 5.26, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UEWVQOCQZFYTBW-FQEVSTJZSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.59, ALogP 6.08, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FNYRLIROIIUVKL-QFIPXVFZSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2 by fluorescence assay
Measurement: IC50 > 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.59, ALogP 5.46, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(-c3ccccn3)cc(N3CCOCC3)n2)c1
InChIKey: KQQKNWZMZNQWRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3cccnc3)cc(N3CCOCC3)n2)c1
InChIKey: IUNMDZQACHPODT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1
InChIKey: GSENLYNCFSMXEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.38, ALogP 2.75, HBA 6, HBD 1, PSA 71.37, QED 0.79
Compound (SMILES): Oc1cccc(-c2cc(NCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: IGYXLLPLDTYWEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: CXHWACFUYFVHNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: IHJQXAWZJZIBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIKey: AFMIHLJFMZGXFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(NCCc3ccccn3)n2)c1
InChIKey: NTBYWZQSJLIBPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.45, ALogP 2.74, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(OCc3ccccn3)nc(N3CCOCC3)n2)c1
InChIKey: JSOCNTWEGGQJPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3K p110gamma after 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.4, ALogP 2.66, HBA 7, HBD 1, PSA 80.6, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: NAZAMXVJDAUZNQ-IZZQQSIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Brc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: OKLKBYAVPPRKEG-IZZQQSIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.28, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: GYNVBZHVGBAXPA-IZZQQSIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 5329 nM (pChEMBL 5.269999980926514)
Descriptors: MW 313.83, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: NPRIIPJXYKFSOJ-IZZQQSIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.37, ALogP 4.15, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIKey: QRRQVHBNSBQIBJ-OPVJXMOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2)c1
InChIKey: NRKLSKYRBUUDLU-BJWYYQGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1ccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)c2)cc1
InChIKey: RGCRPWWXLBCYBL-OPVJXMOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1cccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)c2)c1
InChIKey: GSHCBUDNKQJONH-OPVJXMOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)c1
InChIKey: JGPRTHDFGZBWFN-IZZQQSIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 = 8066 nM (pChEMBL 5.090000152587891)
Descriptors: MW 304.39, ALogP 3.89, HBA 3, HBD 1, PSA 45.05, QED 0.94
Compound (SMILES): N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)n1
InChIKey: SCEZKNSHVTVFNV-MUJYYYPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.28, HBA 4, HBD 1, PSA 57.94, QED 0.95
Compound (SMILES): N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(-c2ccccc2C#N)c1
InChIKey: QOSPLNXOHCYGSB-BJWYYQGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 1, PSA 81.73, QED 0.93
Compound (SMILES): Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
InChIKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of full length human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 6.47, HBA 6, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: OHUXKIXTONEVBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 478.56, ALogP 4.28, HBA 8, HBD 1, PSA 86.86, QED 0.39
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: WGSPDZRJWDJTFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.38, ALogP 4.15, HBA 4, HBD 1, PSA 46.5, QED 0.57