lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
InChIKey: BWAZRCOFUQSGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: CEWOTMGGXJSWSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: FCMDKUGOIUBLEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: HIYNXKSGYONSGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry
Measurement: Kd = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: NYRNFJQJOXIJHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: CWKSXTMMSXHYOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: RZGJOMPTDIVYQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: UQSDZUHDXPHIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: JUIQIWDOYNVARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: SBLJMFBUFDTJKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: YHQZFYXGMMVVGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c1=O
InChIKey: LCFYOXFUBTVVRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: WVFQNCZNCJDNCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry
Measurement: Kd = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: IJMXBTRCOPBDDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: YNUNYZNGCFZWEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: DCKYAWSZZLXHQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)cc2)cc1O
InChIKey: QERVZZFDZPKURK-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav 1.5 tonic ion channel expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1
InChIKey: PJLIHYXPEOMIMJ-HXUWFJFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav 1.5 phasic ion channel expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC.Cl
InChIKey: NDNNDVLIBBORKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 343.81, ALogP 4.82, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIKey: NCYZHKYGOQPNHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.65, ALogP 3.8, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1.Cl
InChIKey: AUNFTMUFEYXHBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C.Cl
InChIKey: HPXNPYWRXHOUDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6854 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: XYMMYIPOWNNPDI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391.34, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1.Cl
InChIKey: UBBYQZKXXIHLOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.88, ALogP 4.55, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RSCXPTZWWPIUDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: YFJCGABCABZPAI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.91, ALogP 4.6, HBA 7, HBD 2, PSA 79.74, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1.Cl
InChIKey: QGBNUIMADVIGOQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1.Cl
InChIKey: HIBNGLIASZFPPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1
InChIKey: SIBQGTBYRHKZRI-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1
InChIKey: ZFNBDTQILHUYLU-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2Cl)cc1)COc1ccccc1
InChIKey: HRPJDGAVITVTDT-BDQAORGHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LOFGNHFVZDUKLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 633.24, ALogP 8.64, HBA 5, HBD 2, PSA 76.14, QED 0.14
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: KPLGROMQFNWKJK-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.02, ALogP 5.59, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): CCn1nnc(C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)n1
InChIKey: YTDRWNDMSGPTFZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT SPA Assay: MGAT2 enzyme was assayed using membranes isolated from Sf9 cells expressing the recombinant human MGAT2 cDNA with 2-monooleoylglycerol and [3H]-oleoyl-CoA as substrates as described by Seethala et al. [Anal. Biochem., 383(2):144-150 (Dec. 15, 2008)]. Briefly, the assays were conducted in 384-well plates in a total volume of 30 uL at 25° C. In each assay, 200 ng of recombinant human MGAT2 membrane was incubated with 10 uM of 2-monooleoylglycerol and 15 uM of [3H]-oleoyl-CoA in 100 mM potassium phosphate (pH 7.4) for 20 min with various concentrations of compounds delivered in DMSO. The assay was terminated by the addition of 20 ul of Stopping Solution (7.5 mg/ml Yttrium Oxide Polylysine beads, 3.3 mg/ml Fraction V BSA and 200 uM Mercuric chloride in 50 mM HEPES, pH 7.4). The signal was measured 1 h after quenching the reaction using LEADSEEKERSM for 5 minutes. To calculate the degree of inhibition, the zero level of enzyme activity (blank) was defined.
Measurement: IC50 = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 553.51, ALogP 5.61, HBA 6, HBD 1, PSA 81.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by SPA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenoceptor receptor (unknown origin)
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
InChIKey: RIVHKFKXQNJYDP-PXNSSMCTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 371.53, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CN(C)C[C@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN(C)C[C@@H]1CN(C)C(=O)O1
InChIKey: SXGAHCLWFLASQB-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIKey: BHCRGMRNLAEFPS-PBAYGLGTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 693.89, ALogP 2.98, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)cc1
InChIKey: IKUISOBQXBKHEE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIKey: MLRHWBQYYDVLMQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.29, ALogP 3.72, HBA 5, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIKey: HEZZWSOOCHPSTM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIKey: UXBUGZAYDAHAQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.31, ALogP 3.71, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ncco1)C2
InChIKey: QDXBXMYNKPMRPA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 403.27, ALogP 3.97, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1cc(CN2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)no1
InChIKey: RBLWOLKKTLUERQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.3, ALogP 4.27, HBA 5, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CQMFJBQSRKSKOJ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 394.3, ALogP 3.81, HBA 4, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCO1)C2
InChIKey: UVLAIQGSAPXWHH-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.31, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.83
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1)C2
InChIKey: HPJPGGHVDQQGCO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.33, ALogP 3.53, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H]1CCCN1S(=O)(=O)C1CC1)C2
InChIKey: JXXNQEGNWBPSSV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.46, ALogP 3.73, HBA 5, HBD 1, PSA 96.6, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)NC2
InChIKey: WVAJNEZWLOLVEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.19, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCOC(=O)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: ROEPADSSTIFTHQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.26, ALogP 3.93, HBA 5, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
InChIKey: GQGRTDFKONOVAH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CCC(=O)O)C2
InChIKey: DUYPYSBUOWVEJT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 394.26, ALogP 3.25, HBA 4, HBD 2, PSA 96.52, QED 0.81
Compound (SMILES): CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CIBRWLRGRGMMMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: SQBQWLJQRMPESE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CAJWPLGXCPYHLW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.38, ALogP 4.04, HBA 4, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(N)=O)C2
InChIKey: XJDKGHMEFQVYDZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CXZGZTKUARYIDS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: DGSUAHCROANBGI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIKey: XIZQTPHCQYNKEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCCC1)C2
InChIKey: RCUCVXSPMYHBOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.37, ALogP 3.79, HBA 4, HBD 1, PSA 79.53, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
InChIKey: OCKMJWOFMCSMEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.52, ALogP 4.07, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): CN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: CVSZHOAOIZMVHV-YQXRAVKXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat liver lysosomal by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): Cc1nnc(-c2cccc(-c3cnn4ccc(NCCN)nc34)c2)o1
InChIKey: XYDAVXLWFUQNSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 335.37, ALogP 2.13, HBA 8, HBD 2, PSA 107.16, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1
InChIKey: IYZFFPCLHISQMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: XTKDQPFUOFAMRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human SiHa cells by lactate reporter assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.32, ALogP 3.13, HBA 4, HBD 1, PSA 70.75, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: CDHCPJUXYQLWFD-IZMYCKBJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 275.42, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: HGIRIKHYYMPDAG-IZMYCKBJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 261.39, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1CCCCC1
InChIKey: IOXFTHWVGPAEOG-DEVQJBAHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 273.4, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1C=CCCC1
InChIKey: PQZFVGYQXOZIIR-DEVQJBAHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.38, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: UXKHBPOYZOPFIH-MKAYIHSVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 373.52, ALogP 4.53, HBA 4, HBD 1, PSA 55.4, QED 0.2