lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Cl)c1
InChIKey: AATZUTDBJZAJGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Cl)c1
InChIKey: MRESXFBRGBARJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 359.23, ALogP 2.82, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Cl)c1
InChIKey: PQEGPZMUFAJBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)cc1
InChIKey: HJWWGJBIXYZPOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 354.82, ALogP 2.18, HBA 4, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1
InChIKey: GJOSLHKGRXFLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3cnn(Cc4ccc5ncccc5c4)c3c2)cn1
InChIKey: LNULRIFOOHDLKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.4, ALogP 4.03, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): c1cnc2ccc(Cn3ncc4ccc(-c5cnn(CCOC6CCCCO6)c5)cc43)cc2c1
InChIKey: KUZAYSZLNQTGIG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 5.04, HBA 7, HBD 0, PSA 66.99, QED 0.35
Compound (SMILES): OCCn1cc(-c2ccc3cnn(Cc4ccc5ncccc5c4)c3c2)cn1
InChIKey: VXDNOGKPNKBTFZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.43, ALogP 3.49, HBA 6, HBD 1, PSA 68.76, QED 0.51
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](n2cc(-c3ccc4cnn(Cc5ccc6ncccc6c5)c4c3)cn2)CC1
InChIKey: KFHKXMBLOGYCPH-OGESRWMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.78
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc4cnn(Cc5ccc6ncccc6c5)c4c3)cn2)CC1
InChIKey: AQKULDWMVLPKPM-RQNOJGIXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.52, ALogP 4.97, HBA 6, HBD 1, PSA 68.76, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3cn(Cc4ccc5ncccc5c4)nc3c2)cn1
InChIKey: ASSDAYRAIJUAKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 339.4, ALogP 4.03, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): c1cnc2ccc(Cn3cc4ccc(-c5cnn(CCOC6CCCCO6)c5)cc4n3)cc2c1
InChIKey: VMWYPUTZWINMTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.55, ALogP 5.04, HBA 7, HBD 0, PSA 66.99, QED 0.35
Compound (SMILES): OCCn1cc(-c2ccc3cn(Cc4ccc5ncccc5c4)nc3c2)cn1
InChIKey: QONCLFMRNBSJDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.43, ALogP 3.49, HBA 6, HBD 1, PSA 68.76, QED 0.51
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](n2cc(-c3ccc4cn(Cc5ccc6ncccc6c5)nc4c3)cn2)CC1
InChIKey: SGCGRBMTXZLJBR-OGESRWMOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 537.78
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc4cn(Cc5ccc6ncccc6c5)nc4c3)cn2)CC1
InChIKey: IOEGMAJBPLCGLZ-RQNOJGIXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-MET kinase using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.52, ALogP 4.97, HBA 6, HBD 1, PSA 68.76, QED 0.44
Compound (SMILES): O=C(C1CCCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: UAJPYGGOEGMMGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin 5HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.46, ALogP 5.79, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: VLLNRFFIUGTTOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 454.92, ALogP 6.39, HBA 6, HBD 1, PSA 87.9, QED 0.34
Compound (SMILES): Cc1ccccc1C(=O)c1cc(Cl)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: MBXZDJTYHWPGFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.89, ALogP 6.08, HBA 6, HBD 1, PSA 87.9, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(C(=O)c4ccc(O)cc4)cc3)n2)cc1
InChIKey: ZMHTUCKKDWCTBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.42, ALogP 4.82, HBA 7, HBD 2, PSA 108.13, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(OCc4ccccc4)cc3)n2)cc1
InChIKey: SKQUAEBSRKYGMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 30960 nM (pChEMBL 4.510000228881836)
Descriptors: MW 394.43, ALogP 5.46, HBA 6, HBD 1, PSA 80.06, QED 0.45
Compound (SMILES): COCCc1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: SVTHTUGDZYKCIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.39, ALogP 4.07, HBA 6, HBD 1, PSA 80.06, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: SMJJKUKILIABKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.62, ALogP -0.06, HBA 7, HBD 3, PSA 121.87, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cccc4[nH]cnc24)C3)CC1
InChIKey: APHNFVMFNAFHIP-SKDQJUDHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.63, ALogP 0.23, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: ZMWMLWGNIHSFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 464.59, ALogP -0.3, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RGFKOYDSKUBPIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 506.67, ALogP 0.51, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: XSOUQQFRYGKIGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 520.7, ALogP 1.07, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc34)CC2)CC1
InChIKey: GKXVRBQVTDCQMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 518.68, ALogP 0.82, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RCBBDNFCXSBDIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 534.73, ALogP 1.24, HBA 7, HBD 3, PSA 121.87, QED 0.47
Compound (SMILES): CC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RXKLPZCVAQKBQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.65, ALogP 1.05, HBA 7, HBD 3, PSA 121.87, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(-c5ccccc5)nc34)CC2)CC1
InChIKey: OPWPTXBWGBOQAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.72, ALogP 1.61, HBA 7, HBD 3, PSA 121.87, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cc(Cl)cc2[nH]1
InChIKey: LTNICOZLLWAENB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 555.15, ALogP 1.72, HBA 7, HBD 3, PSA 121.87, QED 0.43
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CCN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HXAMYUTYZROIIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 490.67, ALogP 1.71, HBA 6, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: VGWMVWNOQKELRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 470.62, ALogP 2.51, HBA 6, HBD 2, PSA 93.8, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: JHISKEZJFUUGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.62, ALogP 2.29, HBA 5, HBD 2, PSA 84.57, QED 0.67
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN(C)S(C)(=O)=O)CC3)cccc2[nH]1
InChIKey: INMZEMMKDSQLJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.62, ALogP 1.38, HBA 6, HBD 3, PSA 118.63, QED 0.51
Compound (SMILES): COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: HKJSZEAARPYKSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.56, ALogP 2.19, HBA 6, HBD 3, PSA 110.79, QED 0.57
Compound (SMILES): CC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: SWAXUQYHWXHRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 429.57, ALogP 1.97, HBA 5, HBD 3, PSA 101.56, QED 0.6
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HRBNJCZQEOOCBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 475.66, ALogP 2.8, HBA 5, HBD 2, PSA 98.4, QED 0.64
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Induction of 5-HT4 receptor-mediated contraction in guinea pig longitudinal muscle myenteric plexus
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: LPYIFDLQYWSXGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 439.6, ALogP 3.39, HBA 4, HBD 2, PSA 81.33, QED 0.72
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: KUIGPXCNMWLIGB-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.66, ALogP 6.88, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: SJWGOVCLZUBJPZ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.65, ALogP 6.28, HBA 4, HBD 2, PSA 74.33, QED 0.28
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccsc3)cc2F)CC1
InChIKey: RIGQMJQWXWAARJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.69, ALogP 6.94, HBA 4, HBD 2, PSA 61.44, QED 0.25
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1
InChIKey: SRICRZIKTRCVJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 538.46, ALogP 5.98, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIKey: GGILYYFFOHRFRB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.57, ALogP 4.82, HBA 5, HBD 2, PSA 87.47, QED 0.51
Compound (SMILES): CC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: HRTHNUHQESAVMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 353.42, ALogP 4.68, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2cccc(C(=O)O)c2)c1
InChIKey: GUVOIAKTAQSSES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.39, ALogP 4.18, HBA 4, HBD 3, PSA 95.86, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: ZOFASNAZWXWLSK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.43, ALogP 4.44, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: SHDKEANKRJMBBZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.43, ALogP 3.84, HBA 4, HBD 3, PSA 87.66, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: NKBNULGLBKKXFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.46, ALogP 4.18, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: HSIBFVUETZQWID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 390.46, ALogP 3.13, HBA 5, HBD 3, PSA 118.72, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: GHLAEWIYLBSWQU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.47, ALogP 3.88, HBA 5, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): Cc1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: PNBSTLIQLFTGRP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 325.41, ALogP 4.79, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CC(O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: BCHNIYXXBVTMRH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.43, ALogP 4.53, HBA 4, HBD 3, PSA 78.79, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2cccc(CO)c2)c1
InChIKey: RJTNKIXVGLMYFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.41, ALogP 3.97, HBA 4, HBD 3, PSA 78.79, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)NC2CCCCC2)cc1-c1cccc(C(N)=O)c1
InChIKey: ADPPJKSMKLENRP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 368.43, ALogP 3.88, HBA 4, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2CO)c1
InChIKey: UHSYILGCPURHCK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 368.43, ALogP 3.37, HBA 4, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2C(=O)O)c1
InChIKey: AULKPZNWLYQSOL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.42, ALogP 3.57, HBA 4, HBD 3, PSA 118.72, QED 0.73
Compound (SMILES): N.NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2OS(=O)(=O)O)c1
InChIKey: WRFVTDLIVCQRIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.47, ALogP 3.06, HBA 6, HBD 3, PSA 145.02, QED 0.59
Compound (SMILES): NC(=O)c1cccc(-c2cc(O)cc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: SVYQXUKEUSEONO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.41, ALogP 3.58, HBA 4, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): COc1cc(OC(=O)NC2CCCCC2)cc(-c2cccc(C(N)=O)c2)c1
InChIKey: MXWAKUJUMXYDLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.43, ALogP 3.88, HBA 4, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: CMEQHOXCIGFZNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.41, ALogP 3.58, HBA 4, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 8005 nM (pChEMBL 5.099999904632568)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YCMCSYRQSBAWIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.65, ALogP 5.61, HBA 8, HBD 4, PSA 113.91, QED 0.26
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): NC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NTFUBXCARKXYCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.99, ALogP 4.59, HBA 8, HBD 4, PSA 113.91, QED 0.43
Compound (SMILES): Nc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIKey: AARWBLSNYKXRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.57, ALogP 3.82, HBA 8, HBD 4, PSA 119.7, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: FLIJBHQHRINPMX-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.58, ALogP 4.8, HBA 8, HBD 3, PSA 100.78, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: DMMKWSKGQPTHGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.65, ALogP 5.9, HBA 7, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: MTRJBUWLBZZPJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 496.66, ALogP 5.48, HBA 8, HBD 4, PSA 119.7, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: XPLJJOBNMXZUQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.67, ALogP 5.91, HBA 8, HBD 3, PSA 102.91, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)c3ccc(O)cc3)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: IOPOMWMEFVLLHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.44, ALogP 5.13, HBA 7, HBD 2, PSA 108.13, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(OCc3ccccc3)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: MMTAITRQZNGREO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 408.46, ALogP 5.77, HBA 6, HBD 1, PSA 80.06, QED 0.42
Compound (SMILES): COCCc1ccc(Oc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: LFEXQPFYQXQYQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 360.42, ALogP 4.38, HBA 6, HBD 1, PSA 80.06, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2nc(Nc3ccc(C#N)cc3)ncc2C)c1
InChIKey: GLWGRMNRPAAQMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.94, ALogP 6.69, HBA 6, HBD 1, PSA 87.9, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)c1cc(Cl)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C
InChIKey: NQRIFYRSFZYWPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.92, ALogP 6.39, HBA 6, HBD 1, PSA 87.9, QED 0.34
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc(C(=O)c2ccc(O)cc2)cc1
InChIKey: XIVYUXUNFOWIQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.44, ALogP 5.13, HBA 7, HBD 2, PSA 108.13, QED 0.41
Compound (SMILES): COCCc1ccc(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)cc1
InChIKey: OJFZUDWDDREWII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 RT using poly(rA)/oligo(dT)16 as template after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.42, ALogP 4.38, HBA 6, HBD 1, PSA 80.06, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: PRXVBAUMWHTDJW-FMSJUDGMSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1884.19
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
InChIKey: UHNAQIZIYJGUBC-DUUGLLGNSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1827.1
Compound (SMILES): C[C@H](N)C(=O)NC1C[Se][Se]CC2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC2=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HVQZRKZYDQGZFA-CSEGTXKHSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1858.77
Compound (SMILES): CCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
InChIKey: ANPHDXUSCJZXCF-ROCSKNJQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1869.18
Compound (SMILES): CCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2C[Se][Se]CC(NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
InChIKey: YRWJHCVYWLQKNQ-STHUSHROSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1900.85
Compound (SMILES): CCCCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
InChIKey: YXOOFEHNNHVJTJ-WQDRGZGQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1925.29
Compound (SMILES): CCCCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2C[Se][Se]CC(NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
InChIKey: CZTXXRSBQGMQNS-JIRGCIJQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus laevis oocytes
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1956.96
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: MLKOLGWTURVOMW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.71, ALogP 7.01, HBA 4, HBD 1, PSA 65.54, QED 0.24
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIKey: HNEQZMGSDQWZIS-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.62, ALogP 5.55, HBA 5, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: IQGFSLKBISBLNR-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 550.68, ALogP 7.27, HBA 3, HBD 3, PSA 73.47, QED 0.22
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)cccc3C)cc2F)CC1
InChIKey: AJHSLQPLFAUIBW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 502.63, ALogP 6.22, HBA 3, HBD 3, PSA 73.47, QED 0.36