lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
InChIKey: PVCZECMAWJPJJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 410.95, ALogP 4.11, HBA 4, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: WXRPQSSOZNAGNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.95, ALogP 4.11, HBA 4, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: VNYPAFHVRHRWOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.5, ALogP 3.39, HBA 5, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: DYBXDQPAKLWKBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.53, ALogP 3.38, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: MNWJCXXZVJULDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.95, ALogP 4.04, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): O=c1c2ccccc2ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: IDPNQWSNDOTCKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.95, ALogP 4.04, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3ccccc3c2=O)CC1
InChIKey: IXBNJEOOOLYFIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 420.56, ALogP 3.79, HBA 6, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4ccccc4)CC3)c(=O)c2c1C
InChIKey: ZOXLRDTVBYCWBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 410.59, ALogP 4.07, HBA 6, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2c1C
InChIKey: TUJLDIUOIWSTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.61, ALogP 4.06, HBA 6, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2c1C
InChIKey: FIFZIUOQMILWHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.03, ALogP 4.72, HBA 6, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C
InChIKey: GXCQOHIZBUHKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.03, ALogP 4.72, HBA 6, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIKey: ZZBUJMUPYXVJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-HT from human 5-HT1A receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 454.64, ALogP 4.47, HBA 7, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC)cc2)C(C)C)ccc1OC
InChIKey: QPLLWGNHELBUMW-XUZZJYLKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.69, ALogP 2.54, HBA 8, HBD 2, PSA 115.43, QED 0.35
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(C)C)ccc1OC
InChIKey: ZSIZAIHOOZKGLK-ABYGYWHVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 611.76, ALogP 4.32, HBA 8, HBD 2, PSA 115.43, QED 0.24
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC
InChIKey: WJVIXGMRBQLYFG-NZQKXSOJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 603.66, ALogP 3.43, HBA 8, HBD 2, PSA 115.43, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: HJUAMMPYICMYRP-AHKZPQOWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 569.72, ALogP 3.68, HBA 7, HBD 2, PSA 106.2, QED 0.3
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CCc2ccccc2)C(C)C)ccc1OC
InChIKey: JTDFVYYKULTGQG-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.72, ALogP 2.71, HBA 7, HBD 2, PSA 106.2, QED 0.33
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: MWRWLHRYTHBVST-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 547.72, ALogP 3.01, HBA 7, HBD 1, PSA 97.41, QED 0.36
Compound (SMILES): Oc1ccccc1C(O)/C=C/c1ccccn1
InChIKey: CMCAVJLJULGXKY-CMDGGOBGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity at 5 uM active compound by Lineweaver-Burk plot analysis
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 227.26, ALogP 2.53, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): Oc1ccccc1C(O)/C=C/c1ccncc1
InChIKey: BJGSRXODPULPNJ-AATRIKPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity at 5 uM active compound by Lineweaver-Burk plot analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 227.26, ALogP 2.53, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1
InChIKey: VUELFNPAXFTJBB-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CN(C)c1ccc2cc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ncc2c1
InChIKey: RKYIVQNLDQEZRZ-VWUFSNCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.66, ALogP 3.37, HBA 7, HBD 3, PSA 98.16, QED 0.46
Compound (SMILES): COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC
InChIKey: PDQAKNFWMDCGQC-MVEZPGGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 557.65, ALogP 3.32, HBA 8, HBD 3, PSA 113.38, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)CN(C)C(C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)C2
InChIKey: ZTDNIZYKQQFUSZ-RYGRAZSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 558.72, ALogP 2.56, HBA 7, HBD 3, PSA 88.51, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C1\CCCCC1Cc1cccs1
InChIKey: AGVVTAXHVDCUGG-HEHNFIMWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.88, ALogP 5.74, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: MKYHDEIKPXQRQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.9, ALogP 5.45, HBA 4, HBD 0, PSA 47.03, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: HAVCQSSQDUPLEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.34, ALogP 6.1, HBA 4, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: OSHVYEGFIGWBSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 403.89, ALogP 5.59, HBA 4, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: RVLPVSLZOGDVCU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 403.89, ALogP 5.59, HBA 4, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: PPBWTESUIGOEGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 399.92, ALogP 5.76, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: QTWVZNMTFQPZTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 399.92, ALogP 5.76, HBA 4, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: CVWSZBPWFKTHJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.92, ALogP 5.46, HBA 5, HBD 0, PSA 56.26, QED 0.44
Compound (SMILES): COc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: PSDRTDCXTTVXIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.92, ALogP 5.46, HBA 5, HBD 0, PSA 56.26, QED 0.44
Compound (SMILES): N#Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: WTBVGWSQUBQELW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: CWRLFOJCFRYVJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: FHSZXOSCPVSOFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.89, ALogP 6.47, HBA 4, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: KNMYTOJXMWUSOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 453.89, ALogP 6.47, HBA 4, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: AQCOVJDATKRQLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.98, ALogP 6.57, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: JDNNSFNYYPIQJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.97, ALogP 5.52, HBA 5, HBD 0, PSA 50.27, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: UEJDTAMZCPFQES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: LMWYLFSOHWSIOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1Cl
InChIKey: YESUETYZWMOWTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.37, ALogP 6.41, HBA 4, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1F
InChIKey: REINZTMELYMEKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 417.91, ALogP 5.9, HBA 4, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1F
InChIKey: QAYCHTRCVZDVFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.91, ALogP 5.6, HBA 5, HBD 0, PSA 56.26, QED 0.42
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: JTVDTBMIYUBTDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.88, ALogP 5.73, HBA 4, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: UYVOZUXHKOMLBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.9, ALogP 5.46, HBA 5, HBD 0, PSA 70.82, QED 0.43
Compound (SMILES): O=S(=O)(c1cc(F)cc(C(F)(F)F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: VZSDRTQGLHBWHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.88, ALogP 6.61, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1C
InChIKey: POMCJLIEEWGDBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 413.95, ALogP 6.07, HBA 4, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: IGDPDDLTRYWOMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.95, ALogP 6.07, HBA 4, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): O=S(=O)(c1cccnc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: FTWXIPSHLYHPMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 386.89, ALogP 4.84, HBA 5, HBD 0, PSA 59.92, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccccc2Cl)[nH]c2ccc(Cl)cc12
InChIKey: BFMXZNGNFWSMNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2cccc(Cl)c2)[nH]c2ccc(Cl)cc12
InChIKey: GUOFMFIPVUTGED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2cccc(OC)c2)[nH]c2ccc(Cl)cc12
InChIKey: HXWVLNNFTRICEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.85, ALogP 4.36, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CCc1c(C(=O)NCCc2cccc(O)c2)[nH]c2ccc(Cl)cc12
InChIKey: UFLLNLMDBQIUTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 4.06, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(OC)c(O)c2)[nH]c2ccc(Cl)cc12
InChIKey: HIBNODAHGAXOTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.07, HBA 3, HBD 3, PSA 74.35, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIKey: FCVSHSNEIJRSAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.72, ALogP 5.66, HBA 1, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): CCc1c(C(=O)NCCc2ccc3c(c2)OCO3)[nH]c2ccc(Cl)cc12
InChIKey: AFIJCJLHXUFJCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.84, ALogP 4.08, HBA 3, HBD 2, PSA 63.35, QED 0.71
Compound (SMILES): CCc1c(C(=O)NC2CCN(Cc3ccccc3)C2)[nH]c2ccc(Cl)cc12
InChIKey: MYJJVFCPCDPOSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.91, ALogP 4.39, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CCc1c(C(=O)Nc2cccc(-c3cccc(N(C)C)n3)c2)[nH]c2ccc(Cl)cc12
InChIKey: YGIKSMCSADYGOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.93, ALogP 5.76, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CCc1c(C(=O)N2CCN(c3ccccc3)CC2)[nH]c2ccc(Cl)cc12
InChIKey: IMMJKXDQRLJWTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 4.35, HBA 2, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): CCc1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[nH]c2ccc(Cl)cc12
InChIKey: ADJAEKRETOSJPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.33, ALogP 5, HBA 2, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(F)cc12
InChIKey: MUYUEZAKMLKZSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 353.44, ALogP 3.91, HBA 2, HBD 2, PSA 48.13, QED 0.71
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(CC)CC)cc2)[nH]c2ccc(F)cc12
InChIKey: VHFPMFSUAHEHBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.5, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2[nH]c3ccc(F)cc3c2C)cc1
InChIKey: UUUUKDIKVIQJQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.47, ALogP 4.43, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
InChIKey: PYUOXGBSHSELQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 353.44, ALogP 4.13, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: LQPOKCOXYJXERM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.9, ALogP 4.64, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc12
InChIKey: KPANCYJPPHMLFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.51, ALogP 4.83, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc12
InChIKey: AXLWZLIKOHXLBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.48, ALogP 4.58, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: WFHPSIWEEPUBPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 365.45, ALogP 4.27, HBA 2, HBD 2, PSA 48.13, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: GNANLBVBXSQNJJ-YADHBBJMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.5, ALogP 3.81, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CC1(C)[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: BZPCKWFSLMFLMJ-DNQXCXABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.55, ALogP 4.45, HBA 3, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): C[C@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: VFIRCZMWVUCUDN-VEYWIMSWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.53, ALogP 4.06, HBA 3, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): C[C@@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: VFIRCZMWVUCUDN-VWMXVWASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.53, ALogP 4.06, HBA 3, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: VQQDJLMIDZHNMF-WLNZHLEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.6, ALogP 5.21, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)CC2)cc1
InChIKey: JMJDQFUMRJCLNR-WLNZHLEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.58, ALogP 5.48, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CCCCC1
InChIKey: QJLQBBPBISEHGI-PMOLBWCYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.44, ALogP 4.13, HBA 1, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN1CCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)CC1
InChIKey: LEQRENHIKQQYRF-PMOLBWCYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 335.45, ALogP 2.89, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)C1
InChIKey: ALZCGQNKCYLGMB-CGXNFDGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.54, ALogP 2.66, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: WHPCZTNMANZIAX-BPHNFWMXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.6, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: UMNOHXLPNDJCMM-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.44, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: ZJSWMRJWTWJORH-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 348.49, ALogP 2.26, HBA 5, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(c1cccs1)c1cccs1
InChIKey: MDSAFGBQDVEKGD-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.49, ALogP 3.15, HBA 4, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: SWLGIXHESZQGPK-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.49, ALogP 2.34, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: PSFULERNVNPNAD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 334.42, ALogP 2.11, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: RRBQMQSYNDZVOX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 334.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CN2CCC1CC2
InChIKey: GZYGHLOFWVNJOI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZOQNBZKVHYFHGD-XPTDNKBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.68, ALogP 4.4, HBA 4, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: YZCFWWYSYVLNNC-DVWUEADGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.71, ALogP 4.47, HBA 5, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: QTQTVZHMXYTWLO-OUIHKFQYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.65, ALogP 3.85, HBA 5, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: HMMFYOXCKMHKFL-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 483.68, ALogP 4.24, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: WVXIGPWCHZXWDZ-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.68, ALogP 5.14, HBA 4, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): CN(CCC[N+]12CCC(CC1)[C@@H](NC(=O)C1(O)c3ccccc3-c3ccccc31)C2)c1ccccc1.[Cl-]
InChIKey: OLPZDLPPXQWQNY-STNBFCITSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 290.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 482.65, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: RYPRTVDFRFJHLK-XDVWKIBCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.61, ALogP 5.12, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCn3cccc3)CCC1CC2.[Br-]
InChIKey: NIHSLQJBOAEDMA-ZJKFLMFHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.61, ALogP 4.88, HBA 3, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2.[Cl-]
InChIKey: XAOYXWBMNWEHTO-ODDGICHGSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 281.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.73, ALogP 7.13, HBA 3, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: ZJSWMRJWTWJORH-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 1069.4 nM (pChEMBL 5.96999979019165)
Descriptors: MW 348.49, ALogP 2.26, HBA 5, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: HMMFYOXCKMHKFL-PIJXPWFJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 599.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.68, ALogP 4.24, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: IWXCTECTOVHQKC-YLDWFPEWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.57, ALogP 2.34, HBA 7, HBD 2, PSA 105.38, QED 0.72
Compound (SMILES): N#Cc1ccc(C2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: IMCJKOCYTHOIMN-CRTMNGTDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.59, ALogP 4.01, HBA 5, HBD 2, PSA 89.25, QED 0.73
Compound (SMILES): N#Cc1ccc(C2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: PVMDFQDHEIDDCS-XUXRVEEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.58, ALogP 3.4, HBA 6, HBD 2, PSA 102.14, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: OVICLMFLCFHCCV-BXBDZFQNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.59, ALogP 4.01, HBA 5, HBD 2, PSA 89.25, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: NENNJMIHZPOYNW-XUXRVEEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.58, ALogP 3.4, HBA 6, HBD 2, PSA 102.14, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: HGLBQHRAJDJRGV-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.56, ALogP 3.22, HBA 5, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIKey: SRZQDUHAUCRSDQ-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 467.01, ALogP 3.73, HBA 5, HBD 2, PSA 68.7, QED 0.72