lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1CN1CCCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIKey: JLCSBEYIVBVEFV-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.09, ALogP 5.72, HBA 5, HBD 0, PSA 51.24, QED 0.45
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3ccn(C)c23)CCO1
InChIKey: JMCWORMNPFNOEU-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 526.08, ALogP 4.88, HBA 6, HBD 0, PSA 56.17, QED 0.44
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3cc[nH]c23)CCO1
InChIKey: MMDJGANIWNFLIU-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.05, ALogP 4.87, HBA 5, HBD 1, PSA 67.03, QED 0.49
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1
InChIKey: FMADOLPDJYWGHQ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 512.05, ALogP 4.87, HBA 5, HBD 1, PSA 67.03, QED 0.49
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2ccn3C)CCO1
InChIKey: IVNZTQXCGKCINB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.08, ALogP 4.88, HBA 6, HBD 0, PSA 56.17, QED 0.44
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2CCN3)CCO1
InChIKey: IWXKVCFQGOWIFS-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 514.07, ALogP 4.35, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2CCN3C)CCO1
InChIKey: QBDKQBVTGWBLDY-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 528.09, ALogP 4.38, HBA 6, HBD 0, PSA 54.48, QED 0.53
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2NCC3)CCO1
InChIKey: WGVIOUOQNSBOAQ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 514.07, ALogP 4.35, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2N(C)CC3)CCO1
InChIKey: AHUDDQRIZCYSTB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 528.09, ALogP 4.38, HBA 6, HBD 0, PSA 54.48, QED 0.53
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc3c2OCC3)CCO1
InChIKey: VJMDABLSVHGUQL-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 515.05, ALogP 4.32, HBA 6, HBD 0, PSA 60.47, QED 0.55
Compound (SMILES): Cc1ccccc1CN1CCOC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIKey: CWMSXRFVTGVVOX-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.04, ALogP 4.7, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCOC(C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)c1C
InChIKey: PEWRVXMBFXTASC-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 501.07, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.53
Compound (SMILES): Cc1ccc(C)c(CN2CCOC(C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)c1
InChIKey: GTZKHPQGAAMWGK-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.07, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.53
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3cc[nH]c23)C1
InChIKey: IXYSADTXGFLXAG-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.08, ALogP 6.04, HBA 3, HBD 1, PSA 48.57, QED 0.44
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3ccn(C)c23)C1
InChIKey: PRZQQYWZXJSACG-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 508.11, ALogP 6.05, HBA 4, HBD 0, PSA 37.71, QED 0.39
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3[nH]ccc23)C1
InChIKey: AEIVRSZNVZFLHS-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 494.08, ALogP 6.04, HBA 3, HBD 1, PSA 48.57, QED 0.44
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2ccn3C)C1
InChIKey: HZDMBSQXOULJJV-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 508.11, ALogP 6.05, HBA 4, HBD 0, PSA 37.71, QED 0.39
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIKey: NWBMTPWDTVLTJY-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.04, ALogP 5.56, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3cc[nH]c23)CCO1
InChIKey: MNZUQWHEVHRCQC-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 510.08, ALogP 5.42, HBA 4, HBD 1, PSA 57.8, QED 0.46
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3c2ccn3C)CCO1
InChIKey: JEGSASNANGFZSV-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.11, ALogP 5.43, HBA 5, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1
InChIKey: KSSVWQLBAPLEAC-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.08, ALogP 5.42, HBA 4, HBD 1, PSA 57.8, QED 0.46
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2cc[nH]c12
InChIKey: OHVIUJYTQVFTFC-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.07, ALogP 5.95, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3cc[nH]c23)C1
InChIKey: WSFCSRFSULFQNX-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.11, ALogP 6.43, HBA 3, HBD 1, PSA 48.57, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2[nH]ccc12
InChIKey: DJRGJDVUUWORQI-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 482.07, ALogP 5.95, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1ccccc1
InChIKey: MIYAVPIGCVNGIM-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.03, ALogP 5.47, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2ccccc2)C1
InChIKey: YNJJZQAHIDNECP-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.07, ALogP 5.95, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3[nH]ccc23)C1
InChIKey: RXVLLQQUQSKKRR-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.11, ALogP 6.43, HBA 3, HBD 1, PSA 48.57, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2c1ccn2C
InChIKey: MPKIZEXUUBTYCR-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 496.1, ALogP 5.96, HBA 4, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2ccn3C)C1
InChIKey: TUPQMRFXFANGOP-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 522.13, ALogP 6.44, HBA 4, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3ccn(C)c23)C1
InChIKey: CTKUJBLIOZDCKM-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.13, ALogP 6.44, HBA 4, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3ccn(C)c23)CCO1
InChIKey: GBELKCLUWOPVDY-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 9.94 nM (pChEMBL 8)
Descriptors: MW 524.11, ALogP 5.43, HBA 5, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2ccn(C)c12
InChIKey: NSZMRDSEOSARHF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 496.1, ALogP 5.96, HBA 4, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2NCC3)C1
InChIKey: URFOWTZKULKELF-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.1, ALogP 5.53, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1cccc(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1C
InChIKey: PXBAHNPDISPYMO-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.1, ALogP 6.18, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1ccc(C)c(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1
InChIKey: YUTWNVJKLHZRRO-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.1, ALogP 6.18, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2CCN3)C1
InChIKey: YBQGGAQYRPBGKV-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 496.1, ALogP 5.53, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2N(C)CC3)C1
InChIKey: IQTYJAHMASNGFY-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 510.12, ALogP 5.55, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2CCN3)C1
InChIKey: DRYUOJICQGNUEQ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.12, ALogP 5.92, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2NCC3)C1
InChIKey: QCHMPSACYGRTML-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.12, ALogP 5.92, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1C
InChIKey: LCJGLMWCXJBIGF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.12, ALogP 6.57, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): Cc1ccc(C)c(CN2CCCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1
InChIKey: NNXUJRQPAVPQNQ-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.12, ALogP 6.57, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): Cc1cccc(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)CCCCO3)CC(C)C)c1C
InChIKey: PSBUKBMQFWZBCA-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.09, ALogP 6.08, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc(C)c(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)CCCCO3)CC(C)C)c1
InChIKey: YTKRZQHWANKLSN-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 471.09, ALogP 6.08, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2CCN3C)C1
InChIKey: YPCHAJDITZHKOA-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.15, ALogP 5.94, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2N(C)CC3)C1
InChIKey: ZVSHOKHGHLZZBD-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HIE5
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 524.15, ALogP 5.94, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCC2)C(=O)C(C)CNCc1cccc2cc[nH]c12
InChIKey: HPGLTLKBQDAPOP-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.07, ALogP 5.95, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCC2)C(=O)C(C)CNCc1cccc2[nH]ccc12
InChIKey: RHEYKAJFRNHKJS-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.07, ALogP 5.95, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): CC(=O)Oc1cccc(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1
InChIKey: BBLQMLLCKXKXIF-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3H407
Assay: Calcium Mobilization Assay: An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.04, ALogP 4.84, HBA 6, HBD 1, PSA 77.1, QED 0.37