lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cncc(Cl)c1
InChIKey: XYLPLVUYPAPCML-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 157.56, ALogP 1.43, HBA 2, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): O=C(O)c1cncc(Br)c1
InChIKey: FQIUCPGDKPXSLL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 202.01, ALogP 1.54, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1cncc(C(=O)O)c1
InChIKey: DJDHHXDFKSLEQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 137.14, ALogP 1.09, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): Cc1ncc(C(=O)O)s1
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 143.17, ALogP 1.15, HBA 3, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): O=C(O)c1cnsc1
InChIKey: PCXTYKGTWQCNJI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 129.14, ALogP 0.84, HBA 3, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)c[nH]1
InChIKey: COMZOQAWNKVQEZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 125.13, ALogP 1.02, HBA 1, HBD 2, PSA 53.09, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)on1
InChIKey: HXIYCKAAQPHZBM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced intracellular cAMP production by Flashplate assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 127.1, ALogP 0.68, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): Cn1cc(C(=O)O)cn1
InChIKey: UPPPWUOZCSMDTR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 126.11, ALogP 0.12, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CCc1cc(C(=O)O)[nH]n1
InChIKey: WCQYJWRMYFJLRQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 140.14, ALogP 0.67, HBA 2, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: QZAIUSCFELFJJH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.51, ALogP 6.54, HBA 3, HBD 2, PSA 75.21, QED 0.3
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JFYTYRHCPJCFLR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.52, ALogP 6.57, HBA 3, HBD 3, PSA 78.01, QED 0.26
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: KMHLLIVOKPLPEQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 460.53, ALogP 6.55, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JWBYOHPEBDBAKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.55, ALogP 6.58, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(O)c1cc(C2CC2)n[nH]1
InChIKey: GNWMHLBUCXEXPE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 152.15, ALogP 0.99, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: DCIIPAVLKWKYHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 474.56, ALogP 7.03, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C(O)c1cc(C2CCC2)n[nH]1
InChIKey: VKUSZPYMCIJUJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 166.18, ALogP 1.38, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: CPFISVQCSDMJIK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.58, ALogP 7.07, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: YRDBFNSHMWVDKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.63, ALogP 7.7, HBA 4, HBD 2, PSA 67.15, QED 0.22
Compound (SMILES): COCc1cc(C(=O)O)[nH]n1
InChIKey: UAJNGJPTGMEKLM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 156.14, ALogP 0.25, HBA 3, HBD 2, PSA 75.21, QED 0.66
Compound (SMILES): CSCc1cc(C(=O)O)[nH]n1
InChIKey: POAJZJIIPONBQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 172.21, ALogP 0.97, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1
InChIKey: MJELHVVNAHMRDK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 503.56, ALogP 6.13, HBA 5, HBD 3, PSA 104.45, QED 0.22
Compound (SMILES): C[S+]([O-])Cc1cc(C(=O)O)[nH]n1
InChIKey: SLDVULVBCKTCAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 188.21, ALogP -0.01, HBA 3, HBD 2, PSA 89.04, QED 0.65
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIKey: BTCDYNBRQIAZPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 492.55, ALogP 6.98, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: XOHXORGNNPGARI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.5, ALogP 7.41, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): COCCc1cc(C(=O)O)[nH]n1
InChIKey: CYRFLXZCZJLJFP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 170.17, ALogP 0.3, HBA 3, HBD 2, PSA 75.21, QED 0.68
Compound (SMILES): O=Cc1cc(C(=O)O)[nH]n1
InChIKey: JPBGDPHHWRAINS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 140.1, ALogP -0.08, HBA 3, HBD 2, PSA 83.05, QED 0.56
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JQBCUHZQZMCGDR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.52, ALogP 7.15, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): O=C(O)c1cc(CO)n[nH]1
InChIKey: OKEYZZIQFMYAIA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 142.11, ALogP -0.4, HBA 3, HBD 3, PSA 86.21, QED 0.52
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70623
Assay: Inhibition of rat ap2 by fluorescent 1,8-anilino-8-naphthalene sulfonate assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZHDMNUKZNCXRJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity at GPR109a
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 182.22, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CCCCCCc1cc(C(=O)O)[nH]n1
InChIKey: DYFPPXMWLKLRMR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 196.25, ALogP 2.23, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(O)C(=O)O)c1
InChIKey: XNUXWDRMQSICPA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.56, ALogP 6.55, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n[nH]1
InChIKey: QBPUOAJBMXXBNU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.19, ALogP 1.77, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)O)c1
InChIKey: ZMVCYQNYGPSLAV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.53, ALogP 7.13, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)n[nH]1
InChIKey: YYEOXPLPYNYVRY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.21, ALogP 1.7, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(Cc2cccc(Cl)c2)n[nH]1
InChIKey: UYMDSFKYOCEPFN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.66, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): CC1CCc2c(C(=O)O)n[nH]c21
InChIKey: NFQIURPKSWTDGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 166.18, ALogP 1.16, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCCC1CCc2c1n[nH]c2C(=O)O
InChIKey: DGZJLLXZZVXQTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 194.23, ALogP 1.94, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): O=C(O)c1[nH]nc2c1CCC2c1ccccc1
InChIKey: IEVZWFNMADRRQP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 228.25, ALogP 2.19, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): CC1OCc2c1n[nH]c2C(=O)O
InChIKey: MCHKCWAUKAOUQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 168.15, ALogP 0.7, HBA 3, HBD 2, PSA 75.21, QED 0.65
Compound (SMILES): CCC1OCc2c1n[nH]c2C(=O)O
InChIKey: JTLWYBQEZATWDV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 182.18, ALogP 1.09, HBA 3, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CCCC1OCc2c1n[nH]c2C(=O)O
InChIKey: MZHGWYSOSZWFRR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 196.21, ALogP 1.48, HBA 3, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): O=C(O)c1[nH]nc2c1CSC2
InChIKey: UPGCPKMSUIFDIM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 170.19, ALogP 0.85, HBA 3, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): O=C(O)c1[nH]nc2c1SCC2
InChIKey: ZXMXWYOGVGJJOI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 170.19, ALogP 0.76, HBA 3, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: OVSRJGILQQUNBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 474.56, ALogP 7.97, HBA 3, HBD 1, PSA 59.67, QED 0.25
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-CYBMUJFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: PIMIZGGCAMLEJJ-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.27, ALogP 3.34, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC3CCCC3)cc(OC3CCCC3)c2)cc1)C(=O)O
InChIKey: NFNUTCDJMMLZMX-CJXXQJBOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.63, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: NRMWWURWZRGVIQ-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: MKNCFIMZZSMFIK-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)cc2)cc1
InChIKey: URKNLZLJINOYBX-LICLKQGHSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.62, ALogP 6.07, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F
InChIKey: OVZCYWBNBLGMMB-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.4, ALogP 3.36, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: IVMHSWRHRXAZNE-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.43, ALogP 2.35, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: WMWARSGGACJLII-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: NUAORYLXEWKQRZ-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.38, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCOCC1
InChIKey: NLDVDIXLYWOKRA-FRKPEAEDSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.59, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.28
Compound (SMILES): c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIKey: KAVHHDMCLXFYPS-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: XGOOSXFYCRTVGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 357.37, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1)C1CCOCC1
InChIKey: CKDJUYZJEQUUGO-DHZHZOJOSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.49, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F
InChIKey: RVDUVVPILREHEK-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.35, ALogP 2.45, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: XZKIGXHSDARKJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.36, ALogP 3.27, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: REXASPCPUGEXQH-UXBLZVDNSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.39, ALogP 5.4, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)c(CN2C(=O)c3ccccc3C2=O)c1
InChIKey: KBUYPHYBNUWEIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.4, ALogP 3.14, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Br)cc3OC2)cc1)C1CCOCC1
InChIKey: OOXWSZTZOMZLAV-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.4, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: BSVXKEIHNZPOPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.36, ALogP 3.27, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3ccc(Cl)cc3OC2)cc1)C1CCOCC1
InChIKey: GVYXGABQUWIFOF-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.95, ALogP 4.51, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCOCC3)cc1)=C2
InChIKey: FVKYPFKYQOEVNL-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.53, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1
InChIKey: IYPWCWQNVRQIKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.26, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1
InChIKey: YQBPEFYDKGHACA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.8, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCOc1cccc2c1C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: FPLBAZPQICLDPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 480.32, ALogP 4.29, HBA 5, HBD 1, PSA 88.6, QED 0.53
Compound (SMILES): CCOc1cccc2c1C(=O)N(Cc1cc(Cl)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: GYFJSDOHDHLNJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.87, ALogP 4.18, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: HKGXLIUHDZONIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.32, ALogP 3.91, HBA 6, HBD 1, PSA 97.83, QED 0.52
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(Cc1cc(Cl)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: SJHOBQFHMCXFIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.87, ALogP 3.8, HBA 6, HBD 1, PSA 97.83, QED 0.57
Compound (SMILES): Cc1ccc2c(c1C)C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: OSURETQXXCGFSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.32, ALogP 4.51, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): Cc1ccc2c(c1C)C(=O)N(Cc1cc(Cl)ccc1NC(=O)c1ccccn1)C2=O
InChIKey: IBVAJVPOQLTZFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.87, ALogP 4.4, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cccnc1
InChIKey: VYWADYKBCDKIHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 391.81, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccn1
InChIKey: DUGNCJWJJGAZFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccccc2)cc1)C1CCOCC1
InChIKey: AFJUSMKOHKKYDO-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.46, ALogP 3.69, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cccnn1
InChIKey: PHMXSCYSMAICDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)C1CCOCC1
InChIKey: SIVZKOVNOSRKRL-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.36, ALogP 4.46, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: UKIQVCFHWAXEOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.83, ALogP 4.39, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C1CCOCC1
InChIKey: FQNQWASQZFDMLL-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.9, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1C(F)(F)F
InChIKey: KSNLPRQYWBIDPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.82, ALogP 5.41, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1)C1CCOCC1
InChIKey: WINCCWBSWUPBFJ-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 364.47, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)cc2CN2C(=O)c3ccccc3C2=O)c1
InChIKey: URSPQVYFZHQLIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.85, ALogP 4.4, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1
InChIKey: FXYLUMXISUSWSG-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 369.49, ALogP 3.7, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: VZCFCMVPYUTSDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.85, ALogP 4.4, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1)C1CCOCC1
InChIKey: HLTFREXRHSGZIS-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.46, ALogP 4.71, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1
InChIKey: BUKLMMKMMNKNMN-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.49, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1
InChIKey: QAVUKFVGRXXCOE-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.58, ALogP 5.67, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C1CCOCC1
InChIKey: WRGXLYXHBSPUAR-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.9, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccccc2Cl)cc1)C1CCOCC1
InChIKey: YMOCOYGVVKIARV-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.9, ALogP 4.35, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1)C1CCOCC1
InChIKey: JJJGMNWJARPZIC-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C1CCOCC1
InChIKey: SEOVFYVLVNFYAM-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccc1O
InChIKey: CIKGPUMGMDFOOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.81, ALogP 3.49, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1)C1CCOCC1
InChIKey: LATWPWGSAWKBQI-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRZYSSVZZSDOHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.82, ALogP 4.3, HBA 5, HBD 1, PSA 109.62, QED 0.36
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: BXCVNDLGUWFNBK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(F)c(Cl)c2)cc1)C1CCOCC1
InChIKey: VVIKVYNQTKTERK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.89, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: LWGKDNSBIOCANF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.87, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccco1
InChIKey: PASZTKJWCDEAIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.79, ALogP 3.98, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): C[N+](C)(Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)C1CCOCC1
InChIKey: BLINFSGMIYMRSY-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cncs1
InChIKey: XHXBNRQFCDKQLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.84, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCSCC1
InChIKey: NCCLNBUKCHLTBH-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.42, ALogP 5.72, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1
InChIKey: QTXGQZHSSQGLLW-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.38, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCC1
InChIKey: LMHVAPHSGGBTRL-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.35, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCCC1
InChIKey: KYWNWSUQILVVPX-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.4, ALogP 6.54, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CC2CCC1C2
InChIKey: USMUDLPXXBPJQV-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.39, ALogP 6.01, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)CC1CCOCC1
InChIKey: WZFXYQUWHHPOHX-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.38, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): C[N+](C)(CCc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: IZXDURNSQNFEDC-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.38, ALogP 5.04, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C[N+](C)(Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: IVNWIJDYWPYEER-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor expressed in THP1 cells
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.38, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1NC(=O)c1ccccn1)c1ccccc1
InChIKey: WGFIFKNHVBVSBC-FMIVXFBMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.82, ALogP 4.88, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): O=C(CCc1cc(Cl)ccc1NC(=O)c1ccccn1)c1ccccc1
InChIKey: HBFQPCFCZCYVGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.83, ALogP 4.8, HBA 3, HBD 1, PSA 59.06, QED 0.64