lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: ATPVOAOEYSJDIH-BKNUMKMGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 2.87, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: DQJXOEHBWVVKTL-MIUUGJTFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.66, ALogP 2.32, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: HNXPBOGKWFGGJB-YRXNKSPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.72, ALogP 3.26, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: OCWFJYXMVLSTDO-OTEJSBPHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.75, ALogP 3.65, HBA 4, HBD 3, PSA 90.54, QED 0.56
Compound (SMILES): CC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIKey: SBGLLABFHQIDCY-XWMYMNJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@@H](C)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WGYPAJVJMXQXTR-JQHOABPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2OC(C)(C)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: ZMOMZJDEWSTKIL-WMBPSLEXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.69, ALogP 2.99, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2O[C@H](CC3)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WUOSQYXJIXLPTP-LBHSSTRISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 550.68, ALogP 2.52, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2O[C@@H](CC3)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WUOSQYXJIXLPTP-ABXDHCHGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.68, ALogP 2.52, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: XBPLNMSLGBYKCW-UFKXBGGNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(F)ccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: IJYGTBLRLXLFBP-UFKXBGGNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2O1
InChIKey: IEAUXEJFKGIBRN-IFGWQFMBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 556.65, ALogP 2.74, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ANGMCMXZFGHVPX-AKHKZFQHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 846.99, ALogP 0.74, HBA 8, HBD 11, PSA 294.96, QED 0.03
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: QIKIYIZHGOCQOO-UFPLGCMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1069.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)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](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-RAEQEVBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1601.84
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)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](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: FDPBRBMLLVILMV-WPWJWESQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1824.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AOMUTEUZPCRNFD-HQZHZNCASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1562.8
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: DQDUAZXNONBSMT-WLKFGWJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of Eu-NDP-alphaMSH from human MC1 receptor expressed in human HCT116 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1785.09
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1
InChIKey: OYIFANMTBMLADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6003 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.4, ALogP 1.85, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Br)cc1
InChIKey: GYCNOVYYFXIBAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.29, ALogP 2.61, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1
InChIKey: RQOBYFAPGBKGME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 352.84, ALogP 2.5, HBA 3, HBD 1, PSA 72.63, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C#N)cc1
InChIKey: SNJLVOCGMPKNAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 343.41, ALogP 1.72, HBA 4, HBD 1, PSA 96.42, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1
InChIKey: WBFXCYPCNXSRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5134 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.39, ALogP 1.99, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1
InChIKey: CAKPDDSZJXLQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.43, ALogP 2.15, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: IJYWXUCFDSNFDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3514 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc([N+](=O)[O-])cc1
InChIKey: NYMFGLSRLFYOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5213 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc(N)c1
InChIKey: OCNXPXPYVLZTMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIKey: JXZKUKNAQZGWKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4793 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: GCCLLOMNKKXXOF-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.55, ALogP 4.12, HBA 4, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nc2c1
InChIKey: YYFIEQLEVGNNBQ-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.57, ALogP 4.13, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZQYBOOXPGDXABH-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: PSZITIHCSQMWAU-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 474.59, ALogP 4.63, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIKey: UCWXKESNYRGXEW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.61, ALogP 4.64, HBA 5, HBD 2, PSA 104.39, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3cccc(F)c3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: CIWFAULALHGEOR-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 492.58, ALogP 4.77, HBA 4, HBD 2, PSA 95.16, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc2ccccn12
InChIKey: BXZQUQFHFRDGNM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 5511 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)nc2ccccn12
InChIKey: XFNVPLOSLDZYGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccc(-c4nc5ccccn5c4NC(C)(C)C)cc3)[nH]c2c1
InChIKey: DEFXWAXUKYOGRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccccc4[nH]3)c2)nc2ccccn12
InChIKey: RRIDTPCDKPIDBX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]c2)cc1
InChIKey: SQQDRVSBXRKISM-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 312.41, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1
InChIKey: MCNAJLPLCULBOJ-MRXNPFEDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccn(C)c(=O)c2)cc1
InChIKey: NJLMTCGYPBTHBH-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cccc(=O)n2C)cc1
InChIKey: CDBMTHSLJBFRAM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cccn(C)c2=O)cc1
InChIKey: BDBQDYBQZMQOOA-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccc3)c2)cc1
InChIKey: BPQQIEBCWLLNSM-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.51, ALogP 4.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1
InChIKey: CXKFGRCOLUVBGG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 406.5, ALogP 4.9, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)c2)cc1
InChIKey: YNOBKYPMVPHMCV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.54, ALogP 4.82, HBA 4, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(C#N)c(=O)n(C)c2)cc1
InChIKey: YVQMMXCFGLNEDU-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 351.45, ALogP 3.18, HBA 5, HBD 0, PSA 58.26, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(-c3ccccc3)c(=O)n(C)c2)cc1
InChIKey: OHPJDSWSJSWBHQ-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.54, ALogP 4.97, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIKey: RNTBAXMUZAIGMW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.5, ALogP 4.46, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1cccc(-c2ccc(=O)n(C)c2)c1
InChIKey: QSMYFYVFZBONDI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC1=O
InChIKey: ADEVUDSEXHWFQM-IVCFDQRYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 1 hrs by Western blotting
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1074.4
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)nc2ccccn12
InChIKey: IHFCIYLSNBQPNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4nc5ccccn5c4NC(C)(C)C)c3)[nH]c2c1
InChIKey: ISCVINRUZPXLTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: GXKGMHZDCDTBEX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: BUKQLTRSESWIRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.35, ALogP 4.68, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.39, ALogP 4.55, HBA 4, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1
InChIKey: HWDKGVNMSGILAJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.34, ALogP 4.82, HBA 3, HBD 1, PSA 45.98, QED 0.5
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: NFGYARFBOHIJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 396.52, ALogP 3.74, HBA 6, HBD 3, PSA 96.22, QED 0.29
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: UEKCIEBQEGMSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 438.61, ALogP 4.91, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCC(=O)OC(CO)CO)cc1O
InChIKey: IFGYCSXHVCOPGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.55, ALogP 4.13, HBA 6, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)OC(CO)CO)cc1O
InChIKey: KQSFVGNJQZIIBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO
InChIKey: YAEAQUQAXZTTPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.55, ALogP 4.13, HBA 6, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO
InChIKey: PCBJAZCBSUGJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: NUCDCMLWTLPWOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.63, ALogP 5.26, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: OWRWLAMBCAEYGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.71, ALogP 6.43, HBA 6, HBD 3, PSA 96.22, QED 0.13
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: GAOHVWFMXKBWRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 508.74, ALogP 6.82, HBA 6, HBD 3, PSA 96.22, QED 0.12
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCOC(CO)CO)c1
InChIKey: FRJVCYBEJYZFRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.49, ALogP 3.43, HBA 5, HBD 3, PSA 79.15, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIKey: OSTNBXVEQLJJOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 382.54, ALogP 4.21, HBA 5, HBD 3, PSA 79.15, QED 0.35
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCOC(CO)CO)c1
InChIKey: ZCNPXLYYLKFHFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 4.99, HBA 5, HBD 3, PSA 79.15, QED 0.28
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1
InChIKey: UFVVPGSIQDJDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.65, ALogP 5.77, HBA 5, HBD 3, PSA 79.15, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCOC(CO)CO)cc1O
InChIKey: FJDOXMYAELZIBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.51, ALogP 3.82, HBA 5, HBD 3, PSA 79.15, QED 0.39
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCOC(CO)CO)cc1O
InChIKey: JRGWZPOVHWFIFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.62, ALogP 5.38, HBA 5, HBD 3, PSA 79.15, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCOC(CO)CO)c1
InChIKey: RXMUZCZLPMFXFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.6, ALogP 4.95, HBA 5, HBD 3, PSA 79.15, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIKey: JCJPUCGVJHINQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.65, ALogP 5.73, HBA 5, HBD 3, PSA 79.15, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCOC(CO)CO)c1
InChIKey: TVFVVUWCVJWQCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 466.7, ALogP 6.51, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1
InChIKey: GQLZRJXYCSFWNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 494.76, ALogP 7.29, HBA 5, HBD 3, PSA 79.15, QED 0.14
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OCC(O)CO)c1
InChIKey: WLFGLGDDDYUWMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.61, ALogP 4.91, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)OCC(O)CO)cc1O
InChIKey: HXDMVEMVRVEPRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OCC(O)CO
InChIKey: VMXBSNRRWMNLOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC(O)CO)c1
InChIKey: AMBJYHYRCYLOQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.71, ALogP 6.43, HBA 6, HBD 3, PSA 96.22, QED 0.13
Compound (SMILES): CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1
InChIKey: ANFGZMJFIDODOI-JOWNWPMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B assessed as dephosphorylation of para-nitrophenyl phosphate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 692.8, ALogP 0.6, HBA 13, HBD 7, PSA 212.67, QED 0.2
Compound (SMILES): CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]3[C@@H](C[C@@]12C)O[C@H](C(C)(C)O)CC(=O)[C@]3(C)O
InChIKey: IWNXFVRPEIWIJJ-VPLPWDSJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B assessed as dephosphorylation of para-nitrophenyl phosphate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 676.8, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.23
Compound (SMILES): CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@H]3NC(=O)OC3(C)C)[C@H](O)C[C@@]12C
InChIKey: LSGLQIRVQKVXDL-QZWHHHJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B assessed as dephosphorylation of para-nitrophenyl phosphate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 719.83, ALogP 0.83, HBA 13, HBD 7, PSA 229.38, QED 0.18
Compound (SMILES): CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIKey: RGRIIYAOSHEVST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 490.99, ALogP 3.73, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: KFFOBIKURBWNOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.99, ALogP 3.73, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccc(C(=O)O)cc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: CCIVWRJPRHYMNY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.99, ALogP 3.73, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(N)=O)sc2C1
InChIKey: XUDVRABPAHPGCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 490.01, ALogP 3.13, HBA 7, HBD 3, PSA 117.42, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(C(N)=O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: ZZQBXAYZALXRFA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 490.01, ALogP 3.13, HBA 7, HBD 3, PSA 117.42, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1NC(=O)c1nc2c(s1)CN(C)CC2
InChIKey: PXPPQDNZBSIYOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 504.04, ALogP 3.39, HBA 7, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: XLIMIVBSWRQHMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.04, ALogP 3.39, HBA 7, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)N(C)C)sc2C1
InChIKey: GRRCOGFTBIVTID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 518.06, ALogP 3.73, HBA 7, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([19F])cc1)NO
InChIKey: LVPDNYLMHLHWBD-SOBICPSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full-length HDAC1 using fluorophore conjugated substrate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.31, ALogP 2.61, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(C(=O)N(C)C)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: HWLDZTMEGNMIAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.06, ALogP 3.73, HBA 7, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIKey: UNQKXOVSOMZTIU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.02, ALogP 3.81, HBA 8, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(C(=O)NS(C)(=O)=O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: DJIOMPOCKHODJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.1, ALogP 2.72, HBA 9, HBD 3, PSA 137.57, QED 0.4
Compound (SMILES): CN1CCc2nc(C(=O)Nc3cc(-c4nnn[nH]4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: YXCUTHJYEPRPLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 515.02, ALogP 3.21, HBA 9, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): CC(C)N1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIKey: ZVYPCTMPVSKYNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 519.05, ALogP 4.51, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: HXZUGYQWJADKJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 519.05, ALogP 4.51, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): O=C(NCc1cccc(C(=O)O)c1NC(=O)c1nc2c(s1)COCC2)c1ccc(Cl)s1
InChIKey: KBSPDJSBJHSBDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.95, ALogP 3.81, HBA 7, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)COCC3)c1
InChIKey: IURNZHLUDMSWMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.95, ALogP 3.81, HBA 7, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccc(F)c3)cc2)c(F)c1
InChIKey: WHHMECUDUQRPJT-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.45, ALogP 5.19, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human cloned DOR in presence of Na+/GDP
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Cc1cc(C)cc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)C1c1ccccc1
InChIKey: SANDEZFLUQQASO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@@H]1c1ccccc1
InChIKey: SANDEZFLUQQASO-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1
InChIKey: SANDEZFLUQQASO-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.48, ALogP 4.56, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIKey: KFNXSASJRFOSHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.45, ALogP 2.23, HBA 6, HBD 1, PSA 113.51, QED 0.7
Compound (SMILES): CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UYDYJFWSPRQEAX-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.46, ALogP 3.03, HBA 7, HBD 2, PSA 104.61, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1
InChIKey: RGGCDAXYEAZAQG-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.48, ALogP 4.96, HBA 6, HBD 2, PSA 62.31, QED 0.63
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
InChIKey: PFEUJKNVCZJMTB-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]galanin from GalR2 by gamma counting
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 429.45, ALogP 5.85, HBA 6, HBD 2, PSA 62.31, QED 0.51