lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cccnn3)=N2)cc1
InChIKey: TXFIJHXRYWWMBF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): N#Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)n1
InChIKey: HYIINZFIRPXULU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): N#Cc1cncc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: LXGUHKBTIMZPFB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): N#Cc1cc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)ccn1
InChIKey: IDQVOTPSCZMBEC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1
InChIKey: WMVMUQCYXDEMDE-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.49, ALogP 6.09, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2(O)C(F)(F)F)C1
InChIKey: IYIVYZAPALGUHJ-OMZYAQQMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 564.49, ALogP 5.21, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): CC1CC(N[C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(C)C)C2)CCO1
InChIKey: BKYSDHKFCYGRPX-MOJODFHGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 765.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.52, ALogP 5.69, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2(C)C)C1
InChIKey: MKWXOPNMYPINDJ-HUJVSABWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): C=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: MVWQSYPTCKGEGK-DDTHFDABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.55, ALogP 4.62, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): C=CCN1C[C@H]2/C(=C\c3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: MVWQSYPTCKGEGK-FLALMRSMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 404.55, ALogP 4.62, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cccc(-c4ccccc4)c3)CC2)c2ccccc21
InChIKey: YVJKJMKVNCJHJK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.59, ALogP 4.7, HBA 3, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: QADRXFUXEFLZSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.6, ALogP 4.24, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CS(=O)(=O)N1C[C@]2(CC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: TVIMSZUYSVNLTK-MGFGWZDJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.6, ALogP 5.2, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CS(=O)(=O)N1C[C@]2(CC[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: TVIMSZUYSVNLTK-JAQLMMITSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.6, ALogP 5.2, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: PQNPJCMCZTZRMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.55, ALogP 3.89, HBA 4, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(O)c1
InChIKey: SOORCXGGKXAUNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.51, ALogP 3.39, HBA 4, HBD 3, PSA 64.6, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: ZQCIKMSXAIZQKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.54, ALogP 4, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CCc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIKey: LLAPHYHAXNGUCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.57, ALogP 4.25, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: XRXZSGOXODFAMO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.36, ALogP 3.66, HBA 8, HBD 2, PSA 125.02, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4cccc(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: YGUNSISMZUVZGU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.94, ALogP 3.26, HBA 8, HBD 2, PSA 111.03, QED 0.4
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)s1
InChIKey: UPLCTRLTSHQOLU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.66, ALogP 5.92, HBA 5, HBD 1, PSA 48.05, QED 0.41
Compound (SMILES): CC(O)(C(=O)Nc1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1Cl)C(F)(F)F
InChIKey: BFQFDUADWFMIBS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 511.35, ALogP 4.85, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): C=CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: NPQCUKWVPMFTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.32, ALogP 4.63, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: NZPSTYAGNIOCBZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.85, ALogP 3.29, HBA 5, HBD 2, PSA 110.5, QED 0.71
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: ULBJHVVCMCYIST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 494.88, ALogP 3.2, HBA 6, HBD 2, PSA 113.01, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1
InChIKey: CRHUKUIICKDJBR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 432.5, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: COFPYVCKURUCND-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  61 nM (pChEMBL 7.215000152587891)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1
InChIKey: QMXFZMPBYFJYLO-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 400.43, ALogP 2.67, HBA 4, HBD 2, PSA 70.13, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1
InChIKey: LPIPUHBDLDDLRV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  97 nM (pChEMBL 7.013000011444092)
Descriptors: MW 477.79, ALogP 3.81, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#N
InChIKey: WZTGXCZSRLRAEO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(C)(=O)=O
InChIKey: OUQUOVKPHMOXRY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.42, ALogP 1.97, HBA 8, HBD 2, PSA 130.42, QED 0.83
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O
InChIKey: QRFLXLOCJNJKEJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.35, ALogP 1.66, HBA 7, HBD 3, PSA 139.37, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)O
InChIKey: UMZMQINYOLOMAX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.33, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ncc[nH]1
InChIKey: BMGSNGSJUJYWRK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.39, ALogP 2.96, HBA 7, HBD 3, PSA 124.96, QED 0.65
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C1=NCCN1
InChIKey: PWQUCJDPDCDFOZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.92, HBA 8, HBD 3, PSA 120.67, QED 0.76
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: UCHDSAXDODCWNW-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: VRKCLIARHIPPNE-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FCXRCRRPFVTAPG-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1OCc1ccccc1
InChIKey: JXKICJGRKUURQN-GDNBJRDFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SCV helicase assessed as phosphate release by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: YNSCIWCSWTUTPD-DHDCSXOGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 332.74, ALogP 3.63, HBA 4, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NCc2ccccc2)c1
InChIKey: ASIWCVUPDPRPDL-YBEGLDIGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 297.31, ALogP 3.01, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)[nH]1
InChIKey: WXNATCXWMXDARJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 351.36, ALogP 2.95, HBA 3, HBD 2, PSA 57.25, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1
InChIKey: KXBNLKGEYKHKAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.31, ALogP 3.25, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccc(F)cc21
InChIKey: CZZMGDJRWNPMPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2cc(F)ccc2Oc2ccc(F)cc21
InChIKey: RTSSPLSVQMNXCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CC1COCC(C)C1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: SWBZFFOHVHXOKJ-HHKFEHLDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.55, ALogP 5.8, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): C=CCN1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: OJTXNVIVXLDWAY-MHECFPHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 403.53, ALogP 4.15, HBA 4, HBD 1, PSA 40.73, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccn4)cc3)CC2)c2ccccc21
InChIKey: OUTQPTSVFAZOIX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4cccnc4)cc3)CC2)c2ccccc21
InChIKey: YFVXIRYDRAPMQX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccncc4)cc3)CC2)c2ccccc21
InChIKey: QJUAFMBSBJTDHW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: QBSPAQGGGNJUES-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIKey: IRXIGLVYMPJWRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.55, ALogP 3.76, HBA 5, HBD 1, PSA 54.04, QED 0.63
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NCc3cccc(-c4cccc(CN5CCNCC5)c4)c3)c2)CC1
InChIKey: AAADPBLPXCELKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.69, ALogP 3.44, HBA 5, HBD 2, PSA 50.85, QED 0.5
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C)CC5)c4)ccc3F)c2)CCN1
InChIKey: BNWLQLSZHBDWOI-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 529.7, ALogP 3.96, HBA 5, HBD 2, PSA 50.85, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCCO)CC5)c4)ccc3F)c2)CCN1
InChIKey: CKOMWFWOVNVJOL-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 573.76, ALogP 3.72, HBA 6, HBD 3, PSA 71.08, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: ABVYZOVFOYTGAU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 498.47, ALogP 3.37, HBA 8, HBD 2, PSA 125.02, QED 0.38
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: AUSRQKFDMUEKHR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.35, ALogP 3.3, HBA 8, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): NC(=O)CCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: IXCKPZGMHUZWAH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.32, ALogP 3.04, HBA 8, HBD 2, PSA 128.68, QED 0.42
Compound (SMILES): NC(=O)CCn1c(=O)c(-c2cccnc2)nc2cnc(NCc3cccc(C(F)(F)F)c3)nc21
InChIKey: HNEOHYVDWRBYCX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.43, ALogP 2.75, HBA 8, HBD 2, PSA 128.68, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C)n2)ccc1O
InChIKey: FFBTZOAEBAETTQ-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.43, ALogP 4.19, HBA 6, HBD 2, PSA 76.74, QED 0.67
Compound (SMILES): Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIKey: PVFARRTWKHNJLR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.61, ALogP 4.89, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIKey: QIQFPEHDBGCHHZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: OFWHRQNGRLGROR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.61, ALogP 5.19, HBA 4, HBD 2, PSA 63.84, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIKey: CMKDKQAMZWVGKC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.64, ALogP 5.2, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: TZIIZUMIJNUKJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.85, ALogP 3.12, HBA 5, HBD 3, PSA 124.01, QED 0.58
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: IWUARVFFASOWHD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.93, ALogP 3.52, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JOGPAHVMRGIBSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.9, ALogP 3.43, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1cc(=O)n(C)c2c3c(ccc12)OCO3
InChIKey: DPXXJCMMMXZVSW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 233.22, ALogP 1.28, HBA 5, HBD 0, PSA 49.69, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c2c3c(ccc12)OCO3
InChIKey: XCKXJOHJSMHNFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 > 98490 nM (pChEMBL 4.006999969482422)
Descriptors: MW 203.2, ALogP 1.57, HBA 3, HBD 1, PSA 51.32, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C)c2c3c(ccc12)OCO3
InChIKey: FEMZVADPTYXZIF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.22, ALogP 1.58, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIKey: AVJLSXGOQNVYRT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 461.34, ALogP 3.3, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  22 nM (pChEMBL 7.6579999923706055)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nnn[nH]1
InChIKey: XRCWMLVPRKTAQG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.36, ALogP 1.75, HBA 9, HBD 3, PSA 150.74, QED 0.63
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIKey: ROUGYGWUYPVREL-SXGWCWSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.75, ALogP 3.66, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2cc(F)ccc21
InChIKey: GJCXNHCXDLHETA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2c(F)cccc21
InChIKey: LPLUZKBFQYNESD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2cccc(F)c2Oc2c(F)cccc21
InChIKey: LUQUKBPLHLOGJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.27, ALogP 4.85, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): C=CCN1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: ZLCBBAFQSVPHMJ-MHECFPHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.55, ALogP 4.16, HBA 5, HBD 1, PSA 49.96, QED 0.57
Compound (SMILES): C=CCN1C[C@@H]2[C@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: IMNBWSFURFCFMF-ICDZXHCJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.54, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): C=CCN1C[C@H]2[C@@H](OCc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: IMNBWSFURFCFMF-VJTSUQJLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.54, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)nc3)CC2)c2ccccc21
InChIKey: DWORNUFGAHPONA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 462.58, ALogP 4.09, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-c4ccccc4)nn3)CC2)c2ccccc21
InChIKey: FUWNOSZLTKKNOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: PCFKMZRPZATASD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4ccccc4)nc3)CC2)c2ccccc21
InChIKey: ALXNGTROPBEQEN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y5 receptor
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 463.56, ALogP 3.49, HBA 5, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CCN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIKey: TYUJFICSPZLWGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.57, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCCCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: JVKWHJYNBOKMGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.53, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCOCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: FMRRZXIQQGQXPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.84, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: UKAFLVCFAOWFQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.55, ALogP 3.81, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1
InChIKey: AJBGYCZPYITRRR-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 543.73, ALogP 4.35, HBA 5, HBD 2, PSA 50.85, QED 0.44
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1
InChIKey: CIASUTYANWXVKR-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.75, ALogP 4.6, HBA 5, HBD 2, PSA 50.85, QED 0.35
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)CC5)c4)ccc3F)c2)CCN1
InChIKey: JUHGCPRCZJKVCB-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 543.69, ALogP 3.49, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3cnc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: FMHWXCNTRYPHIZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 482.47, ALogP 3.67, HBA 7, HBD 2, PSA 115.79, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: PVTIQVJHZDSETN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 512.4, ALogP 4.52, HBA 7, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)cc4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: UWUAEZTYVRHTAE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.95, ALogP 3.87, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DDGVRFAFSCAHHH-KQQUZDAGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.4, ALogP 3.43, HBA 7, HBD 2, PSA 94.45, QED 0.67
Compound (SMILES): Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C
InChIKey: QQDIVKOKWFCMGV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.61, ALogP 4.89, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C
InChIKey: FMNZDRBPLCTEMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): COc1cccc2c(C)cc(=O)[nH]c12
InChIKey: WHZDFFGNQINQSU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 189.21, ALogP 1.85, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): COc1cccc2c(C)cc(=O)n(C)c12
InChIKey: NCNFIHNRVBJRPR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.24, ALogP 1.86, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(=O)[nH]c2c1OC
InChIKey: VRKCWQSMWSQKFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): COc1ccc2c(C)cc(=O)n(C)c2c1OC
InChIKey: DHJBSOKLGMWDBA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1cc(OC)c2[nH]c(=O)cc(C)c2c1
InChIKey: TZVDVDRNKWYRNO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 > 91290 nM (pChEMBL 4.039999961853027)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(c1)c(C)cc(=O)n2C
InChIKey: BYYQQWLTZFBHIQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc(OC)c2c(C)cc(=O)[nH]c12
InChIKey: BUHDAIGNGIXQJO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 219.24, ALogP 1.85, HBA 3, HBD 1, PSA 51.32, QED 0.84
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: HVPKELASWXWVPG-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: RDZPSOBGMONWPN-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: XJRPOXWRHJABGE-ZDUSSCGKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: YTIFTWQMOWHWAZ-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2c(F)cccc21
InChIKey: YZKXRUFKGGBNGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccccc2Oc2ccc(F)cc21
InChIKey: DMOMHABJGPEXOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.28, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): O=C(Nc1ncco1)C1c2cc(F)ccc2Oc2ccc(F)cc21
InChIKey: BUUDEVOKMZHHDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.27, ALogP 3.83, HBA 4, HBD 1, PSA 64.36, QED 0.78