lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F
InChIKey: JUNVHJRBBDXQAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding Assay: Preparation of membranes containing recombinantly expressed sodium channels: Frozen recombinant cell pellets were thawed on ice and diluted to 4 times the cell pellet weight with ice cold 50 mM Tris HCl, pH 7.4 buffer. The cell suspensions were homogenized on ice using a motorized glass dounce homogeniser. Homogenates were further diluted 8.4 times with ice cold 50 mM Tris HCl, pH 7.4 buffer and then centrifuged at 200×g at 4° C. for 15 min. The supernatants were collected and centrifuged at 10000×g at 4° C. for 50 min. The pellets were then re-suspended in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 1% v/v protease inhibitors (Calbiochem) and re-homogenized on ice. The homogenized membranes were then processed through a syringe equipped with a 26 gauge needle. Protein concentrations were determined by Bradford Assay and the membranes were stored at −80° C.Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) was tritiated. Three tritiums were incorporated in place of methyl hydrogens to generate [3H]compound. Binding of this radioligand was performed in 5 mL borosilicate glass test tubes at room temperature. Binding was initiated by adding membranes to increasing concentrations of [3H]compound in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.01% w/v bovine serum albumin (BSA) for 18 h. Non-specific binding was determined in the presence of 1 μM unlabelled compound. After 18 h, the reactants were filtered through GF/C glass fiber filters presoaked in 0.5% w/v polyethylene imine. Filters were washed with 15 mL ice cold 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.25% BSA to separate bound from free ligand. [3H]compound bound to filters was quantified by liquid scintillation counting.Competitive binding experiments. Binding reactions were performed in 96-well polypropylene plates at room temperature for 18 h. In 360 μL, membranes were incubated with 100 pM [3H]compound and increasing concentrations of Test Compound. Non-specific binding was defined in the presence of 1 μM unlabelled compound. Reactions were transferred and filtered through 96-well glass fiber/C filter plates presoaked with 0.5% polyethylene imine. The filtered reactions were washed 5 times with 200 μL ice cold buffer containing 0.25% BSA. Bound radioactivity was determined by liquid scintillation counting.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 466.32, ALogP 3.55, HBA 6, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: JVPKVUZEGMOKEC-FMSJUDGMSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: A2APX8
Assay: Inhibition of mouse NaV1.1 channel by two-electrode voltage-clamp method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1885.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(N)=O
InChIKey: KBMOQADPISZNMQ-NNOVXWPFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel by patch clamp electrophysiology assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3993.65
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: SFUVDTPAOHEGCQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of BCATc (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.78, ALogP 3.39, HBA 5, HBD 2, PSA 85.98, QED 0.71
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: DJMVKKGOGVHJBN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of BCATc (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.81, ALogP 3.78, HBA 5, HBD 2, PSA 85.98, QED 0.67
Compound (SMILES): N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12
InChIKey: RAGSEECOXCGMEQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.26, ALogP 1.49, HBA 4, HBD 1, PSA 73.95, QED 0.75
Compound (SMILES): O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
InChIKey: AURWPQNSZSXFNS-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.26, ALogP 1.67, HBA 5, HBD 3, PSA 87.12, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
InChIKey: PBUOGWRHBIQCHZ-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.25, ALogP 0.53, HBA 5, HBD 2, PSA 78.33, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12
InChIKey: PNYRIQYCYVJQLL-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1
InChIKey: AINBDMJFHOKBDF-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: RWNWCNOAQDDIML-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): Cn1c(=O)n(O)c(=O)c2ccccc21
InChIKey: QCGCUWDHBCFTMF-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP -0.06, HBA 5, HBD 1, PSA 64.23, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c(=O)n1O
InChIKey: LHUAXJKEEHEXBJ-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.44, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: BRHZBRCRKPOREU-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.22, ALogP 0.93, HBA 5, HBD 2, PSA 92.28, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: MAOSMWFVKCTXKC-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 251.27, ALogP 0.56, HBA 5, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUPPRVCIAFOBK-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.34, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): O=C(NCCO)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: WOXDJSYJQCOUFI-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP -0.07, HBA 6, HBD 4, PSA 115.31, QED 0.63
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: VHPLAPYKPDNJDR-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 1.73, HBA 5, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): CC(=O)NCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUVCLPPWQSXKB-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.35, ALogP 0.07, HBA 6, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(Nc1cccnc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: FNXLGHXWYRMSSR-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.33, ALogP 1.85, HBA 6, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: GLTQZHKFZSMSLI-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 350.4, ALogP 0.27, HBA 7, HBD 3, PSA 107.55, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
InChIKey: FVZFZUZUHQAGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F
InChIKey: GSOBXIVEUTZFSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl
InChIKey: LKFZKPRWHFURRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(O)c1cn2cnnc2nc1O
InChIKey: XUWOCPJRQIPGIJ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Binding affinity to human recombinant DDO
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 180.12, ALogP -0.47, HBA 6, HBD 2, PSA 100.61, QED 0.61
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NUFBSNVYZRUJSW-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 511.6, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KUDQLMASLRCXLF-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.58, ALogP 1.5, HBA 7, HBD 3, PSA 142.11, QED 0.32
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QHHHTEGVVKPDKH-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.53, ALogP 2.08, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)Cc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NJZUERVIVLYZMO-RUZDIDTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.63, ALogP 3.31, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIKey: UJKKQEHHLXCTJE-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.56, ALogP 2.09, HBA 7, HBD 3, PSA 134.27, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
InChIKey: WVPKYEATTXWJLC-AREMUKBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.65, ALogP 3.32, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1
InChIKey: RAYJCTCOKFKWEF-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.43, ALogP 0.42, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 567.62, ALogP 3.25, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1
InChIKey: HWRPIPZSOBLKRE-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 844.07, ALogP 4.46, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IYOSRBUHFCAZEI-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 844.07, ALogP 4.25, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UGWNTLZVLZDQMG-YSROBQEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 830.04, ALogP 4.21, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: ZDSCNXMYLDWNIC-KYOPYDKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 901.12, ALogP 3.72, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: RKFZVNUOHJTUPP-FYFZTIDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H] DAMGO from human delta opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 929.18, ALogP 4.33, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WSINNSBLQGGXAE-ZEWNOJEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.6, ALogP -1.94, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3)nn21
InChIKey: QBUOECJLFIDNSJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3F)nn21
InChIKey: FQOLWDPAUKSMQI-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(F)c3)nn21
InChIKey: XNPZDDKYIFICGX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3)nn21
InChIKey: QJSMXSGBRGRDPQ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3F)nn21
InChIKey: GXQRNXDPTQTNGB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: JWASULNSAUODII-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: OCFSDAJLTQKCRZ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: HYYRIYHTCGCJAV-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3Cl)nn21
InChIKey: MFXBAYYVDUZZGK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(Cl)c3)nn21
InChIKey: IJRZBSAVSSXKDK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cc3)nn21
InChIKey: BLLHYNOHSXJZLV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: WHCICPOULZQPGX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: VRUMKIZBJUDMDO-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: USEXCVYSJAVKJK-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21
InChIKey: SXZJVGLIIPCOQY-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.38, ALogP 4.84, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): CCc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: QHBCMUOODAYCHJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.44, ALogP 4.39, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21
InChIKey: SXIOMOGBYDDZES-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.39, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): CCOc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: IIBNQEGKVRTWPJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.43, ALogP 4.22, HBA 5, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn21
InChIKey: FKOGCKIUUREBFE-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.38, ALogP 4.72, HBA 5, HBD 0, PSA 56.59, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3F)nn21
InChIKey: AUELYFXCNFIYTQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3C(F)(F)F)nn21
InChIKey: YQIKKSZFTKBIHM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1cccnc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: FDOYYZCWXGWLBU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: IBASTFUEMNZDNE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)n1
InChIKey: RSFUIKVGQYHKFQ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(C(F)(F)F)n3)nn21
InChIKey: QSMJJUXIKHNQRD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): O=C(O)c1cccc(=S)n1O
InChIKey: BNYCWOPXGQKREA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 171.18, ALogP 1.15, HBA 4, HBD 2, PSA 62.46, QED 0.49
Compound (SMILES): Cc1cc2ccccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
InChIKey: JHYVBNOMIUNRJS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.56, ALogP 5.34, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1cc2cc(F)ccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
InChIKey: YZUWLDZGWNDIRB-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.55, ALogP 5.48, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: UOXBWPOEKZEVKV-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.87, ALogP 7.8, HBA 3, HBD 3, PSA 78.43, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KLSJFJAHROCGEA-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2Cl)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: HYAAZJQYLLTXKU-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: QKAZJCXUZRWPNM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: BGUIRBNHGKTOPB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(F)cn3)cc2C1=O
InChIKey: ZMDMWMUPQKNAJR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3nc(COc4ccc(F)cn4)cc3C2=O)cc1
InChIKey: JXBXXEWXCXDUMT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: PEEXJDXBNCPWGK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.35, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2c(F)cccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: XZSAKNPPGWFFLD-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.35, ALogP 3.5, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: SCQPJPDAYDVHLT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.36, ALogP 2.61, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccncc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: YSFRQQCEKKYIKM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 353.36, ALogP 2.61, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cn2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: KACGPOODXPEZQJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.35, ALogP 2.75, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: DLROKLGBBZKUNE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XDRWUVOKDOFEAT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccccc2Cl)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: YHXZMTZWHIARPT-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: PSGGQNSMUNJSKW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JQWRZCNHUUIRBS-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.27, ALogP 4.39, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O
InChIKey: IVEOTHVAKQRPAZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: ASPTVCAIZUMSQD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: HDKXWARCXQYIAT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)cc1
InChIKey: KTTFNCDLAAHIHN-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ZTKANWJSMJTJIC-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XBGXSTYESQRXGS-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: HQCZMAMHDUZIQK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: DEYTYOJBAMNYIF-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2c(F)cccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: CYHGCAMRFRTVNB-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)ccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RCDQKVBDSTXSDA-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: QIYBZCGKVJEWIW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XMCQBEJBDBCTHO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2cccnc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: KTBLRMYPCXFORO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ncccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JOMMDPIYNHVGJE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RXRVCJFGSOVYLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64