lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIKey: RZPCHQGQOHLKPP-FADJLKOXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 592.69, ALogP 5.63, HBA 9, HBD 3, PSA 123.11, QED 0.11
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](Cc3ccccc3)OC2)cc1
InChIKey: LKOFLYSQAVPDDB-HKUYNNGSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.4, ALogP 3.27, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GMAHTHKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): Oc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: YDGJPDWCABYRPM-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.5, ALogP 4.51, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: GPYMZVYTFCGLID-ZCYQVOJMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.52, ALogP 4.82, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Fc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: MUHVQIZXOQDYCC-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.49, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): c1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GGAORHGYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): c1ccc(CCN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-RPWUZVMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1
InChIKey: UFHBQMAIVKLQNU-SMIHKQSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.48, ALogP 4.11, HBA 4, HBD 3, PSA 61.72, QED 0.56
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1
InChIKey: BAVJQCBHZFZKNS-AHWVRZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.51, ALogP 5.37, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: YFHIQNNCHHVSLK-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.49, ALogP 5.02, HBA 3, HBD 2, PSA 47.28, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: DMTOWVUOHDLGGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 551.74, ALogP 8.31, HBA 6, HBD 2, PSA 92.98, QED 0.1
Compound (SMILES): Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: GVQOVWDFVYXHFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 521.75, ALogP 7.99, HBA 5, HBD 3, PSA 75.86, QED 0.14
Compound (SMILES): O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIKey: GMKNIGFXBQZAKP-YQOHNZFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1136.41
Compound (SMILES): CN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2
InChIKey: NPHIQFCGKIKGSA-YQOHNZFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1151.42
Compound (SMILES): CN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPFFEMHJNMAEKB-YQOHNZFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholine esterase
Measurement: Ki = 21.26 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1151.42
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: DYAJSMZCHHYRQQ-ZCYQVOJMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.52, ALogP 5.25, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CCC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IBPAMTCOLSYHRP-AHWVRZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.55, ALogP 5.64, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIKey: RURPYDOTPJEGPP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.37, ALogP 3.14, HBA 4, HBD 3, PSA 87.56, QED 0.53
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIKey: NSASWBYEPOLHJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccc5ccccc5c4)c3c2c(=O)[nH]1
InChIKey: KSVRMBKBKVMXGU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: HOGGTFYJJSMIOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.5, ALogP 2.31, HBA 7, HBD 6, PSA 186.21, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WXQAJTWRKISTAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: UVYYQDUXIOWSPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RTSDDIGTTJFXQR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 530.63, ALogP 2.78, HBA 8, HBD 6, PSA 189.45, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OAZHYXQXEBQDCU-WGSAOQKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(N)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WHMQDEXHDVPACY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: CVYPHGJZNLYSHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.55, ALogP 4.17, HBA 7, HBD 5, PSA 177.26, QED 0.16
Compound (SMILES): Nc1ccc2[nH]c(-c3ccco3)nc2c1
InChIKey: VNTKPXBQPUSWQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured for 30 minutes by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 199.21, ALogP 2.41, HBA 3, HBD 2, PSA 67.84, QED 0.59
Compound (SMILES): O/N=C1C(=C\c2ccc(O)cc2)\N2CCC\1CC2
InChIKey: LMNMYZXJIYFCFZ-UEJBEBQQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured for 30 minutes by fluorescence assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): COc1cc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): O=C1C[C@@H](O)[C@@H](C2=CC(=O)c3ccccc3C2=O)O1
InChIKey: LVEBUCVBJRBSIE-BXUZGUMPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 258.23, ALogP 0.67, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): COC/C=C/C(=O)c1ccccc1
InChIKey: INGIVWOHAHWXAJ-VMPITWQZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 176.21, ALogP 2.07, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COC(=O)CC/C=C/C(=O)c1ccccc1
InChIKey: ZXTODIWSDYLZCE-WEVVVXLNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 218.25, ALogP 2.38, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): C=CC(=O)c1ccccc1
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 132.16, ALogP 2.06, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: PHWQXJUZLDVCCI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.65, ALogP 5.94, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
InChIKey: MAJOFDVNXBQILR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 7.5, HBA 4, HBD 0, PSA 24.94, QED 0.18
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)C2CCCCC2)cc1
InChIKey: JCFBQMSPWQESSO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.92, ALogP 9.74, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)c2ccccc2)cc1
InChIKey: PKNBFDFVPXQOMJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 614.87, ALogP 9.2, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): CCCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: MRBSOQYNMBXVFG-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 580.86, ALogP 8.96, HBA 4, HBD 0, PSA 24.94, QED 0.19
Compound (SMILES): CC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ICTXCYLVDRAYMO-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 552.8, ALogP 8.18, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): C(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ACFKWUPSKYZQTM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): c1cc(C(=C2CCCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SVUWLVVPTWMTJH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 530.8, ALogP 7.96, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): c1cc(C(=C2CCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
InChIKey: SOBUOEXYMAJAHF-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 516.77, ALogP 7.57, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): CCCCCCC(CCCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GMKDGTZZANIGRK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631, ALogP 10.94, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): CCCCCC(CCCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UFPMOSNHJCCELT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.95, ALogP 10.16, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCCCC(CCCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: ABGNIXWIACKXBO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.89, ALogP 9.38, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): CCCC(CCC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: GBFDMIBBKBWUGP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 546.84, ALogP 8.6, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(CC)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BMTQBVWFOFKLIN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.79, ALogP 7.82, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): CC(C)=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BYCPHWVHDJTZNN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CCC=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: NUYIGFUZGWAKKT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.73, ALogP 7.04, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): O=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: VHNMUKVZJGCDSZ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 464.65, ALogP 5.43, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): C=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: BNBBVJLWLLRDDD-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.68, ALogP 6.26, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): c1cc(OCCN2CCCCCC2)ccc1Cc1ccc(OCCN2CCCCCC2)cc1
InChIKey: IJWCPZKNDHYTTP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.67, ALogP 5.79, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): CC(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: UUODGPHLMZLCLQ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.69, ALogP 6.35, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): CC(C)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: FTDOJEVPLASPGG-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.72, ALogP 6.52, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CC(O)(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1
InChIKey: OQVHKTWBZBCTIC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 480.69, ALogP 5.45, HBA 5, HBD 1, PSA 45.17, QED 0.49
Compound (SMILES): c1cc(C2(c3ccc(OCCN4CCCCCC4)cc3)CCCCC2)ccc1OCCN1CCCCCC1
InChIKey: WXMDJNLGLHFIPB-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 518.79, ALogP 7.45, HBA 4, HBD 0, PSA 24.94, QED 0.33
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 10.19 nM (pChEMBL 7.989999771118164)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(CCNC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-BEFAXECRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-KXBFYZLASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-PMACEKPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-UXHICEINSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CCC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-UZLBHIALSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): CCC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-JXFKEZNVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIJVIZUYHOJMFH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured for 30 minutes by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.59, ALogP 6.41, HBA 5, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2c(O)cccc12
InChIKey: QWKZXCNQEFMJAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 272.69, ALogP 2.95, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(F)c1
InChIKey: QIVWARVJVDCWCQ-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 255.3, ALogP 3.21, HBA 3, HBD 0, PSA 41.61, QED 0.78
Compound (SMILES): COC(=O)[C@]1(c2ccc(C#N)cc2Cl)CCc2cncn21
InChIKey: OYOXKESECMPXNQ-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 301.73, ALogP 2.27, HBA 5, HBD 0, PSA 67.91, QED 0.8
Compound (SMILES): N#Cc1ccc([C@@]2(C(=O)OCc3ccc(F)cc3)CCc3cncn32)c(Cl)c1
InChIKey: KYWLZZYEVYDWMN-OAQYLSRUSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.82, ALogP 3.98, HBA 5, HBD 0, PSA 67.91, QED 0.63
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cc1cc(C#N)ccc1[C@H]1CCc2cncn21
InChIKey: LQBBLIGVEXCCQK-CQSZACIVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 223.28, ALogP 2.6, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1
InChIKey: WHXOBXASPVNSAM-OAQYLSRUSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 331.39, ALogP 4.88, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Clc1cccc(-c2nc[nH]n2)n1
InChIKey: FCSVPEUUDBWASP-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): OCCNc1cc(C(F)(F)F)nc(-c2n[nH]c3cnccc23)n1
InChIKey: BQTPIWGTMSPSKT-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) using oligonucleotide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.27, ALogP 1.84, HBA 6, HBD 3, PSA 99.61, QED 0.68
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1
InChIKey: SOHHQHWGZGODEC-YSSFQJQWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 1, PSA 92.24, QED 0.83
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
InChIKey: BGDLETKJFQIBLX-QFIPXVFZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant TNKS2 (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.5, ALogP 5.26, HBA 6, HBD 1, PSA 94.23, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CFIJSMFSIQREBI-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FPGWYWNWNJBCPS-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XWHPEIXOSGASFN-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YPWSGCQYXRRYDF-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human NPYY5 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 4007.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AMTOVGJPIRDLGT-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: QZTVFBHMNIFCEQ-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4008.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RZGHNTSWGIVJFH-NGUHXVKZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPYY4 receptor expressed in HEK293 cells assessed as decrease in isoproterenol-induced cAMP level measured every 30 secs for 360 secs by FLIPR assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 4008.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(-c3cccs3)ccc2n1
InChIKey: ZJIWRRXPHCDIEE-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 553.62, ALogP 2.87, HBA 9, HBD 3, PSA 151.76, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: KNUNQKJHXZCDLM-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.47, ALogP 5.27, HBA 5, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: PYEAMMSYRJERMP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 552.51, ALogP 5.14, HBA 6, HBD 2, PSA 114.82, QED 0.29