lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: RJHLUHRYEJUXPP-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 873.11, ALogP 3.4, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CCN(CC)C(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: SFCDDCGMFLBTSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.52, ALogP 4.92, HBA 7, HBD 2, PSA 89.52, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: APRGRQRTOONPMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.53, ALogP 3.73, HBA 8, HBD 3, PSA 101.55, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIKey: LYJIVFCOOJRVBF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 552.51, ALogP 7.18, HBA 6, HBD 3, PSA 95.07, QED 0.17
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: GCTRVFZGBTUDPW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BGVUHUGORDBBDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 601.63, ALogP 6.53, HBA 7, HBD 3, PSA 98.31, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Br)cccc1Br
InChIKey: BLWHUHULXVDXMZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.19, ALogP 4.72, HBA 5, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccs2)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: YUZNBYZTUSBUSR-QXUDOOCXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.67, ALogP 5.5, HBA 4, HBD 4, PSA 98.38, QED 0.14
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2cncnc2)CC1
InChIKey: JSPFNPAGFQTRNO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.61, ALogP 2.19, HBA 10, HBD 0, PSA 110, QED 0.25
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: ULIJLYCJYRQKBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 518.49, ALogP 6.06, HBA 6, HBD 3, PSA 95.07, QED 0.3
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.25, ALogP 1.37, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): COC1=C(N)C(=O)c2ncccc2C1=O
InChIKey: NLVITWPVYZJFCX-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 204.19, ALogP 0.28, HBA 5, HBD 1, PSA 82.28, QED 0.71
Compound (SMILES): NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O
InChIKey: HAEQQPWTMBVMLJ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.25, ALogP 1.06, HBA 6, HBD 2, PSA 123.24, QED 0.85
Compound (SMILES): CN(C)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MFSBWOHCIGSWTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: HCQSWAXEJLAQFZ-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 791.01, ALogP 3.16, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): O=C(NNCc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: XUSSNGVOMLVMBJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.01, ALogP 4.1, HBA 3, HBD 5, PSA 98.05, QED 0.22
Compound (SMILES): O=C(NNCc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: OKJRPOQBWQMTFK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.56, ALogP 3.44, HBA 3, HBD 5, PSA 98.05, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN=C(N)N
InChIKey: PPHJEYKARXGPPV-XOYGGWQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 756.95, ALogP 0.78, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
InChIKey: NESGNQWWRZOIPE-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 836, ALogP 3.17, HBA 10, HBD 8, PSA 250.17, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1cccc(CN)c1)C(=O)O
InChIKey: LRXFYFDTOXXRTI-FTKURIDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 849.04, ALogP 2.66, HBA 10, HBD 9, PSA 266.96, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1
InChIKey: WFOVKVGGLBZBPE-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1
InChIKey: TWSKIHWXLLKVLC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.41, ALogP 3.54, HBA 7, HBD 3, PSA 112.3, QED 0.44
Compound (SMILES): O=C(CC1NCCc2ccccc21)NNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: GMQWNNZLXYAXAF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 538.65, ALogP 3.05, HBA 4, HBD 6, PSA 127.15, QED 0.18
Compound (SMILES): O=C(O)Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O
InChIKey: BQCATWQQAULHNH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 639.11, ALogP 2.91, HBA 10, HBD 1, PSA 130.63, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN
InChIKey: KXKATHUXLQOZQK-XOYGGWQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 714.91, ALogP 1.46, HBA 9, HBD 8, PSA 229.66, QED 0.1
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1
InChIKey: BGPOVDMRWUMKRF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 544.61, ALogP 2.93, HBA 8, HBD 0, PSA 101.29, QED 0.25
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): COc1ccc(CCN2CCN(c3cccccc3=O)CC2)cc1OC
InChIKey: ZOUKETXVKOUUDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.45, ALogP 2.43, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNCCCOc1cccc2ccccc12
InChIKey: JYFNJQRJSURLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-HT 1A receptor by measuring ability to displace [3H]OH-DPAT from 5-hydroxytryptamine 1A receptor in rat striatal membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.47, ALogP 3.88, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=C(CNCCc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: UIVPNSLULJQHMB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.6, ALogP 3.39, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: HNVIVFDXTAGZIZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.71, ALogP 5.21, HBA 9, HBD 0, PSA 93.45, QED 0.12
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: LEPJWBNTKJRKMY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 657.6, ALogP 5.5, HBA 9, HBD 0, PSA 93.45, QED 0.15
Compound (SMILES): COc1ncc(Cc2cn(CCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: GBDVYZGEBLWFQF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 623.15, ALogP 4.85, HBA 9, HBD 0, PSA 93.45, QED 0.17
Compound (SMILES): O=C(CNCc1cccnc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: CERUDGRKJUYCGK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.56, ALogP 2.74, HBA 4, HBD 4, PSA 98.91, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: GIFCSVDZKULWCQ-SDXOYORDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 803.02, ALogP 4.02, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)c1ccccn1
InChIKey: FERFUBSFSRZOBT-YMGVGXGYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 792, ALogP 2.6, HBA 10, HBD 8, PSA 242.55, QED 0.08
Compound (SMILES): O=C(CNCc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: OQMVEWCTQRVEHK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 489.02, ALogP 4, HBA 3, HBD 4, PSA 86.02, QED 0.26
Compound (SMILES): CCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FRVVUQDKIOAECE-ZNHWEVIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.36, ALogP -1.62, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ZAPMLUQRTGRJST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.47, ALogP 4.19, HBA 7, HBD 3, PSA 98.31, QED 0.39
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(Cc4ccccc4)C(=O)C3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: VRGIIVQNEAQTSU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 560.66, ALogP 2.87, HBA 8, HBD 0, PSA 93.33, QED 0.23
Compound (SMILES): CCCCCCCCN1CCN(C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2ccc(F)cc2)CC1
InChIKey: BULIQVDJTQIDEJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.76, ALogP 4.5, HBA 8, HBD 0, PSA 76.26, QED 0.16
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(C4CCCCC4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: HLJRRDRICQWYDZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.69, ALogP 3.48, HBA 8, HBD 0, PSA 76.26, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: QDFHPFSBQFLLSW-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: YRCZJVPFEIPMMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.49, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: MUAHJOHKMYAYON-OGLMXYFKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.51, ALogP 3.36, HBA 4, HBD 4, PSA 111.52, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cc[n+]([O-])cc1
InChIKey: ZJYMBDYMFYOXJD-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 778.95, ALogP 2.34, HBA 9, HBD 7, PSA 230.58, QED 0.07
Compound (SMILES): O=c1cccccc1N1CCN(CCc2ccc(O)c(O)c2)CC1
InChIKey: UUGUECZFUSLDFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.4, ALogP 1.82, HBA 5, HBD 2, PSA 64.01, QED 0.84
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: ATFLNJHGWNOVTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 629.55, ALogP 4.72, HBA 9, HBD 0, PSA 93.45, QED 0.19
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: BUUXCZKMEAGSSK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.55, ALogP 5.36, HBA 7, HBD 3, PSA 98.31, QED 0.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Cn3cc(Cc4cncnc4)c(=O)nc3SCc3ccc(F)cc3)CC2)cc1
InChIKey: JWCGHIBPLJIFRS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.67, ALogP 3.61, HBA 9, HBD 0, PSA 101.29, QED 0.17
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: KVYJMEJYRBQWIN-KBVAKVRCSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.99, ALogP 4.42, HBA 3, HBD 4, PSA 98.38, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: APGABOCHNPKHDM-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): NC1=CC(=O)c2cccnc2C1=O
InChIKey: QHJBNEFEIDZZCN-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 174.16, ALogP 0.3, HBA 4, HBD 1, PSA 73.05, QED 0.61
Compound (SMILES): CC(=O)NC(C(=O)NC(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IOCVQVIUFPSTLP-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.39, ALogP -1.23, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)nc3n2)CC1
InChIKey: PSGCJFMDGKOFIG-CKSBZPJMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 623.63, ALogP 6.14, HBA 7, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1
InChIKey: ODSISTOLPDZKMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 615.57, ALogP 6.85, HBA 7, HBD 3, PSA 98.31, QED 0.16
Compound (SMILES): CCCC[N+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1
InChIKey: UCDYNHPOUAKORZ-VZUYHUTRSA-O
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1, activity expressed as Kd
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 695.07, ALogP 10.31, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GOEWKHOSUBKSHZ-MDZDMXLPSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 663.95, ALogP 8.99, HBA 7, HBD 1, PSA 89.77, QED 0.04
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: ZQWJDHAPOGBGDT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.68, ALogP 3.37, HBA 4, HBD 3, PSA 80.47, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: GVVBCFURURYWHN-XZOQPEGZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.53, ALogP 3.98, HBA 6, HBD 1, PSA 82.79, QED 0.73
Compound (SMILES): O=C(CNCc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: MVLSQEIQTWLALY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.57, ALogP 3.34, HBA 3, HBD 4, PSA 86.02, QED 0.28
Compound (SMILES): CCCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: NOMJFSMWJGBHSB-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.47, ALogP -0.06, HBA 4, HBD 5, PSA 159.9, QED 0.28
Compound (SMILES): CC(=O)NC(C(=O)NCCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KCKYNOWDDSHDIY-PYBGIAKNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.46, ALogP -0.4, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CC(=O)NC(C(=O)N1CCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: OZXOXSKHHIGIKG-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 325.37, ALogP -1.52, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: PAZDFSJAERQBCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.52, ALogP 4.97, HBA 7, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1
InChIKey: GFIUKKVYDDTJLV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.39, ALogP 3.63, HBA 7, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](NCc2ccccc2)[C@H]1O
InChIKey: SCWHDFQWIPKECK-ZWKOTPCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 2.92, HBA 4, HBD 2, PSA 65.28, QED 0.91
Compound (SMILES): C=CCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MKTINQQMWSTYIS-SEQHWMEXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.37, ALogP -1.45, HBA 4, HBD 5, PSA 159.9, QED 0.22
Compound (SMILES): CCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IZTLSDCUYAZFJH-YESITCRYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.41, ALogP -0.84, HBA 4, HBD 5, PSA 159.9, QED 0.3
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O
InChIKey: VVVZKUCUNNBEST-FCHUYYIVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.49, ALogP 2.95, HBA 5, HBD 1, PSA 59.73, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)CN[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: RKAFAAAUJGBZPI-JKSUJKDBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.4, ALogP 2.06, HBA 6, HBD 2, PSA 91.58, QED 0.82
Compound (SMILES): CCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: HHXVMMPYJYJVBV-REMVFMDPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 355.44, ALogP -0.45, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCCCc1ccccc1
InChIKey: SEOKWCVTCPXWLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.44, ALogP 3.29, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1ccccc1CCCNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OKGBHPWFNSGHLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.46, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(C(O)c3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: BMPVMPYELJRHAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of Phosphodiesterase-4A (PDE4)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.48, ALogP 5.37, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): COc1ccc([C@H](O)[C@@H](C)N2CCN(c3cccccc3=O)CC2)cc1OC
InChIKey: VHWWMFMKKRWURA-OPAMFIHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.48, ALogP 2.31, HBA 6, HBD 1, PSA 62.24, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MYNLMIGJXBPKMR-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type B receptor from guinea pig cortical membranes was determined
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.51, ALogP 4.49, HBA 3, HBD 2, PSA 73.8, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1
InChIKey: MEYPNOVFXMUEAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: DFSRCPBSJAXTNU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): CCCCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: CZQQUKGUPURDFC-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP -0.84, HBA 4, HBD 5, PSA 159.9, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCNCCCOc1cccc2ccccc12
InChIKey: LVTLZZROJUAPPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-HT 1A receptor by measuring ability to displace [3H]OH-DPAT from 5-hydroxytryptamine 1A receptor in rat striatal membranes
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.44, ALogP 3.49, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCCc1ccccc1
InChIKey: STJYUDOHLYFSEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 322.41, ALogP 2.9, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): CN(CCCCN1C(=O)c2ccccc2C1=O)CCc1ccccc1
InChIKey: CXGNWITXBNKRJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.44, ALogP 3.24, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MYNLMIGJXBPKMR-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type B receptor from guinea pig cortical membranes was determined
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 404.51, ALogP 4.49, HBA 3, HBD 2, PSA 73.8, QED 0.79
Compound (SMILES): CC(N)C(=O)N[C@H](B(F)F)c1ccccc1
InChIKey: ZLYNTEIFDGXAEM-NETXQHHPSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 226.03
Compound (SMILES): CC(N)C(=O)N[C@@H](Cc1ccccc1)B(F)F
InChIKey: KPQISZKOTPKWCQ-HTLJXXAVSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 240.06
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnn(CC(=O)O)n2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: SLEDHBOSYAVIAO-OWJIYDKWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 584.59, ALogP 1.66, HBA 11, HBD 4, PSA 196.55, QED 0.19
Compound (SMILES): O=C(O)CBr
InChIKey: KDPAWGWELVVRCH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 138.95, ALogP 0.47, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Effective concentration required against nueromedin B receptor (NMB-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1132.32
Compound (SMILES): Cc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: OIMUMJMHBPPFFI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 3.3, HBA 5, HBD 1, PSA 76.36, QED 0.41
Compound (SMILES): CCN(CCO)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: IJFSSGKKDQRZSI-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.41, ALogP -1.92, HBA 5, HBD 5, PSA 171.34, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: NXFYJBBPKMHISJ-YZUHTNEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.48, ALogP 0.29, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(C3CCC3)c3ccccc3N(C)C2=O)c1
InChIKey: KGIOMNUFUBWNOI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type B receptor from guinea pig cortical membranes was determined
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.46, ALogP 3.71, HBA 3, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(C3CCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: OHNITXIZGXJEII-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro test for inhibition of [125I]CCK binding to Cholecystokinin type B receptor from guinea pig cortical membranes was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.49, ALogP 4.1, HBA 3, HBD 2, PSA 73.8, QED 0.83
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4cncnc4)cn3c(=O)c2c1
InChIKey: RUAOGLCGDIBHJR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.5, ALogP 3.51, HBA 6, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CC(N)C(=O)NC(B(F)F)c1ccccc1
InChIKey: ZLYNTEIFDGXAEM-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 226.03
Compound (SMILES): O=C(NC(B(F)F)c1ccccc1)c1ccccc1
InChIKey: LEYOVCKTEFESLL-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.06
Compound (SMILES): CC(C)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MSJJWBNDYLGBJA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.67, ALogP 5.22, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): O=C(O)Cn1cc(Cc2cn(CCCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O
InChIKey: GOKNPIBYZVGJMD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 701.61, ALogP 4.34, HBA 10, HBD 1, PSA 130.63, QED 0.17
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: OOYXYHJPQAORHT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat lens Aldose reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.11, ALogP 1.37, HBA 4, HBD 1, PSA 94.99, QED 0.66
Compound (SMILES): CCCN(CCC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: PTOVCWZHXOZFAT-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.47, ALogP -0.11, HBA 4, HBD 4, PSA 151.11, QED 0.33
Compound (SMILES): CCCN(CC1CC1)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: JCDGHYKEBFNXJD-GQKFXUNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.48, ALogP -0.11, HBA 4, HBD 4, PSA 151.11, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C
InChIKey: BIGPVGFXCYBNEC-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.69, ALogP 4.33, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CC(=O)NC(Cc1ccccc1)B(O)O
InChIKey: RZOBKIYINHXHKR-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 207.04
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C\N(C)C)nc2n1
InChIKey: MJVMCMVSWBHPMD-MBTHVWNTSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.44, ALogP 5.36, HBA 6, HBD 1, PSA 69.54, QED 0.24
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)CC(C)(C)C)nc2n1
InChIKey: IIROBNCWLNKPGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.51, ALogP 6.52, HBA 6, HBD 2, PSA 83.04, QED 0.3
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCn4ccnc4)cn3c(=O)c2c1
InChIKey: DBIWUPNGRCQSCK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.49, ALogP 3.38, HBA 6, HBD 1, PSA 81.29, QED 0.38
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCc4ccncc4)cn3c(=O)c2c1
InChIKey: JQVAWMSBAISJQT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.36
Compound (SMILES): CON(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: GLVBKGIWEPFSAW-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.6, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CCCCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: SWAYIROKNUBACG-GQKFXUNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.49, ALogP 0.28, HBA 4, HBD 4, PSA 151.11, QED 0.24
Compound (SMILES): C=CCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KACIGIUXZUDKJK-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.4, ALogP -1.11, HBA 4, HBD 4, PSA 151.11, QED 0.26
Compound (SMILES): CC(=O)NC(C(=O)N(C)C(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: ILJAJFVNMDWBMX-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(OCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AZJNHTJGEONOST-VDXVPGQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.5, ALogP -0.72, HBA 12, HBD 6, PSA 206.97, QED 0.2
Compound (SMILES): O=C(Cn1cc(Cc2cnc(N3CCOCC3)nc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VTMOBRURLVIBQQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.18, ALogP 3.89, HBA 10, HBD 0, PSA 96.69, QED 0.2