lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1c2ccc(O)cc2Sc2cc([N+](=O)[O-])ccc21
InChIKey: WYDWMXVEGIRZGR-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 32074 nM (pChEMBL 4.489999771118164)
Descriptors: MW 302.31, ALogP 3.45, HBA 5, HBD 1, PSA 83.68, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(OCCF)ccc1N2
InChIKey: YLFOKDQDWWSPHW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 203.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 306.32, ALogP 4.15, HBA 5, HBD 1, PSA 64.4, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1cc(OC/C=C/I)ccc1N2
InChIKey: GHKVPEDYAXRJJK-LZCJLJQNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 241.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.24, ALogP 5.13, HBA 5, HBD 1, PSA 64.4, QED 0.36
Compound (SMILES): C#CCOc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2
InChIKey: HJDIBMWHKVHZAP-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.32, ALogP 3.82, HBA 5, HBD 1, PSA 64.4, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccco2)cc1F
InChIKey: JSBPAPUFFHHZLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 248.25, ALogP 3.2, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2cccs2)cc1F
InChIKey: INVCKDUZZKHUPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 264.32, ALogP 3.67, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccoc2)cc1F
InChIKey: KDIWFKFUVQXPCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.25, ALogP 3.2, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccsc2)cc1F
InChIKey: IDENNTNTBJLZFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-stimulated human whole blood COX-2 assessed as inhibition of PGE2 production by EIA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.32, ALogP 3.67, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: JONNIXCNDNCDHK-OPXMRZJTSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.64, ALogP 2.67, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: VKVITVHQCQZPNY-PUUVEUEGSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.74, ALogP 3.51, HBA 5, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: SDUJONKIPUMXGG-FAQZDJIUSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 518.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: CULLTURVHZXDJG-OIMINJBOSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.69, ALogP 1.4, HBA 6, HBD 5, PSA 131, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: FDYCYWOLTSESDK-FAQZDJIUSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.7, ALogP 3.6, HBA 4, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1)C1CCCCC1
InChIKey: MNWPVYOXWIATDM-NDXORKPFSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.02, ALogP 2.62, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1
InChIKey: YMBRHCWKLURLLM-LRQRDZAKSA-N
Target: Max-like protein X (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH92
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.61, ALogP 2.6, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1
InChIKey: XFWGBXCAZQDMAN-BHGWPJFGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 aggregation assessed as reduction in fluorescence measured immediately post-compound addition by thioflavin T-based fluorometry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 469.78, ALogP 6.21, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIKey: BQQUAUHNMYIQBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 aggregation assessed as reduction in fluorescence after 4 days by thioflavin T-based fluorometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.78, ALogP 3.03, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CN1CCN(CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CC[C@H](O)CO)CC1
InChIKey: DXJMWRCEEVNUJU-VWLOTQADSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminus 8X His-tagged human Mcl1 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.09, ALogP 3.59, HBA 6, HBD 3, PSA 80.97, QED 0.33
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GVJKLSTZIFMTKH-CQSZACIVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 424.55, ALogP 2.77, HBA 7, HBD 2, PSA 118.57, QED 0.34
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FKSAZZWWDLYDMN-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1135.85
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AZRPBJJCYWPDIM-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn(-c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)nn3)cc2)cc1[N+](=O)[O-]
InChIKey: GJGYICHDLCLZAL-VMPLJPCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 1090.77
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: LEDIEZNRMKDWOE-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 1075.75
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: NYDLJIKNIQGBPE-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1047.74
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(NCCNc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: RQFQHOKXKYUOCL-ZYIRWWKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1081.81
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VPEQHABIEQEEOE-HJYXLOCKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YOBQZXHKWPNPCD-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 785.44, ALogP 8.56, HBA 9, HBD 2, PSA 111.06, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: AWFFUIWXPFQCTE-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminus 8X His-tagged human Mcl1 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.65, ALogP 4.92, HBA 7, HBD 2, PSA 104.58, QED 0.21
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)cc2)cc1[N+](=O)[O-]
InChIKey: CVFFUCGJYBTGIV-HSZRJFAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 584.77, ALogP 4.33, HBA 9, HBD 3, PSA 119.85, QED 0.15
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: QFNAQQXPLODJBZ-USYZEHPZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 1033.77
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: ZIRYKEIWOXYRQB-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 907.56, ALogP 8.93, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FFISMHZMMHJWNJ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 850.51, ALogP 9.57, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: UUSBITGVSBSITP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 922.57, ALogP 9.75, HBA 12, HBD 2, PSA 142.29, QED 0.04
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SKQDXOIHVDYYHR-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 894.52, ALogP 9.27, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C
InChIKey: JSQHULXAAXJOKC-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 922.57, ALogP 9.83, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UTFPQSAMSOOBEW-KZXIJLKPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1985.34
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIKey: KJSUZJQNDNOXPX-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHKC in human HepG2 cells assessed as level of fructose-1-phosphate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.6, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.47
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CCCCc1cnc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LKERVYLDWUXQFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 2, PSA 92.51, QED 0.48
Compound (SMILES): CCCCc1c(Cl)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FMEPUAVETBWWSZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CCCCc1c(Br)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XFQKDKGUUTTZOI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.37, ALogP 4.38, HBA 6, HBD 2, PSA 92.51, QED 0.4
Compound (SMILES): CCCCc1c(I)nc(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KXXFXGXLCZLTKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 514.37, ALogP 4.22, HBA 6, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): CCCCc1cnc(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NMJRJERMCYKMED-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.46, ALogP 3.93, HBA 6, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): CCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IGHOXCLPGGDPRG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.46, ALogP 3.82, HBA 6, HBD 2, PSA 109.58, QED 0.46
Compound (SMILES): CCCCc1cnc(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UHWUDLJKXAWXJS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125[I-Sar1-Ile8]ANG II from human AT1 receptor expressed in HEK293 membranes after 1 hr by gamma counting
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 2, PSA 75.35, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: KDNMXQOTQCQYES-GFJFKKAYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1962.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MOXHERJZICPFHJ-OESUGZEZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1862.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SHOXDOORFZYHLU-AFASJTDNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 2111.41
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OYJIZQVLVDYHSL-FFUGAMDCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2043.37
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICRNHJPRTJOKMZ-ZZTNTHOISA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2057.4
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: LLRWJXJQZPQPFC-OTJDKZKGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1999.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: QXRVZRDOJPXTMX-PQMOQSLLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2013.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VTWYAHSLTPOFII-JCBPFGPDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1999.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WPLKZLLYKPXLGA-BKPQCTSHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2013.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NLYXTESQVJNSNF-JCBPFGPDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1971.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OZUQHTMRVZXVHF-AXNMYIDPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1943.3
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ABTWAWOMIJTOGW-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.43, ALogP 4.04, HBA 4, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccco3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WCLJXYXTZVAGOQ-MGPQQGTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.39, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccoc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: PVZPLGQDXPRLRL-RBSFLKMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.39, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cc4ccccc4o3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: MLBJYLPPYAMMMF-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 163.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.45, ALogP 4.79, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3coc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IGDLLEIQVYQAGP-QGPMSJSTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.45, ALogP 4.79, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SLXAGBNQHNNLFG-MGPQQGTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.46, ALogP 4.1, HBA 5, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccsc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SADNNJWOIPPNEL-RBSFLKMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.46, ALogP 4.1, HBA 5, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cc4ccccc4s3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HWIZFJLXODSRNN-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 152.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.52, ALogP 5.25, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3csc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GHDQOIYGEGPTHR-QGPMSJSTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.52, ALogP 5.25, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cscn3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: UHBWTJMNRPXUDI-JHJVBQTASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.5, HBA 6, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cncs3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WJVGWGHKTCOKRF-JHJVBQTASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.5, HBA 6, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccccn3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: SZKPGUCEQASYML-RBSFLKMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccnc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XSAXIVRKDVHLPH-BZUAXINKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccncc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GVNUDQIBBDTGFP-BZUAXINKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.43, HBA 5, HBD 2, PSA 79.65, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3ccncc3F)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FBEXVAVNGADXIX-BPLDGKMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.41, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccc(F)c3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VMSQZJPIYNEWGD-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.42, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3cccc(C(F)(F)F)c3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IWXCHAUXLPPNNB-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.43, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: QWTJCXGRGYREOA-QGPMSJSTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.47, ALogP 4.52, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): Cn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21
InChIKey: UGRFMKJROSINFZ-SZVBFZGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.49, ALogP 4.53, HBA 5, HBD 2, PSA 71.69, QED 0.61
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccccc3)c3ccccc23)OC[C@H]1O
InChIKey: HMOYCJJKDQYDQA-WCIQWLHISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 9523 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.39, ALogP 1.84, HBA 5, HBD 3, PSA 74.85, QED 0.68
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(F)cc3)c3ccccc23)OC[C@H]1O
InChIKey: CHVPOZBFCWVLPV-WCIQWLHISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 20937 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: DUYDTKXPRPDODV-MHTWAQMVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 2491 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 1.85, HBA 6, HBD 3, PSA 84.08, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: XCFLMGSSVRIPKJ-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 23063 nM (pChEMBL 4.639999866485596)
Descriptors: MW 395.5, ALogP 3.14, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc4ccccc4c3)c3ccccc23)OC[C@H]1O
InChIKey: NLFQFWBEDCBEBR-QPXUXIHVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 4962 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.45, ALogP 3, HBA 5, HBD 3, PSA 74.85, QED 0.5
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3c(F)cccc32)cc1
InChIKey: LCXPEPAEMKBEOC-PMXSJFBMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 6427 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.41, ALogP 1.99, HBA 6, HBD 3, PSA 84.08, QED 0.64
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c32)cc1
InChIKey: PZZGKXJPYOGYAL-PMXSJFBMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.41, ALogP 1.99, HBA 6, HBD 3, PSA 84.08, QED 0.64
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3ccccc23)OC[C@H]1O
InChIKey: KWHMRNGXOWLPAR-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 2.72, HBA 5, HBD 3, PSA 74.85, QED 0.65
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3c(F)cccc23)OC[C@H]1O
InChIKey: CKZTXDAVNGXTHM-PNJWGLBASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.45, ALogP 2.86, HBA 5, HBD 3, PSA 74.85, QED 0.63
Compound (SMILES): Cc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12
InChIKey: WNUKUQQCJQGENF-ONTLXTELSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.48, ALogP 3.03, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): CCCc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIKey: CWTQWNARRLXXPF-ACESQOTJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.47, ALogP 2.8, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): Cc1ccccc1C1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: VQFSMIZJZKBHKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 419.57, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(N2CCCCC2)CC1
InChIKey: LFXIQAWHKOWQKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: MKVOOZFINNRZBL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 450.58, ALogP 2.64, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: UPZYHZOAFGHENY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.53, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(c2cnccn2)CC1
InChIKey: OFZGHURYMRAVDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.51, ALogP 1.03, HBA 6, HBD 0, PSA 72.88, QED 0.74
Compound (SMILES): CC(c1ccccc1)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: YFJRHVMEDJHMGJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 434.58, ALogP 2.8, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCC2)CC1
InChIKey: QDOIYHZOXAUNKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 412.58, ALogP 2.37, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCC(CC)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: QKJYFMUAABTWKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 400.57, ALogP 2.23, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CCCC(C)N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: FJJPXOYZZFODOI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 400.57, ALogP 2.23, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2)CC1
InChIKey: PWILLHBMQVNGKL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.54, ALogP 3.3, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)N2c3ccccc3CC2C(=O)N(C)C)CC1
InChIKey: NEUIUBALDWWPHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 420.56, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCN(Cc2ccccc2)CC1
InChIKey: VKUBGIAJWSIUDT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 420.56, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): Cc1ccccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: VQFSMIZJZKBHKC-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.57, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.74