lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate preincubated for 3 hrs followed by substrate addition measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12
InChIKey: GKPYSXKYDOSNMQ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.82, ALogP 5.43, HBA 2, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1
InChIKey: TWCYBUGIBYNJEM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.52, ALogP 3, HBA 7, HBD 3, PSA 130.51, QED 0.45
Compound (SMILES): COC(=O)CNc1cccc(CNc2cc(-c3cccc(OC)c3)nc(C)n2)c1
InChIKey: OODVLIAFHKEAEQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 3.66, HBA 7, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CCC(Nc1cc(-c2cccc(OC)c2)nc(C)n1)c1cccc(OC)c1
InChIKey: LDDOTNINPSBYSC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 5.03, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): Cc1nc(NC2CCOc3ccc([N+](=O)[O-])cc32)cc(-c2ccc3ncsc3c2)n1
InChIKey: DBLBKPDEASZLFX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.47, ALogP 4.91, HBA 8, HBD 1, PSA 103.07, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCO2
InChIKey: YTVDIWAGOZXQCD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.52, ALogP 4.96, HBA 7, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3cnn(C)c3c2)n1
InChIKey: KVESXJPIUPZVTP-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc(Cl)c3)nc(C)n2)c1
InChIKey: TZKCXCQPVSJYNF-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.85, ALogP 5.29, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): Cc1nc(N[C@H]2CCCc3ccccc32)cc(-c2ccc3ncsc3c2)n1
InChIKey: KWNBGQWPBRWXIF-SFHVURJKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.5, ALogP 5.55, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)NCCO3)n1
InChIKey: ZCSIWNHGHOIZKN-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.47, ALogP 4.75, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc3c2ccn3C)n1
InChIKey: YXDKNVDFHUCQHG-OAQYLSRUSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 5.43, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccccc3F)nc(C)n2)c1
InChIKey: KHYLWVWIFASXKA-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 4.77, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc3[nH]ccc23)n1
InChIKey: YFSUOKDLAIBPLU-OAQYLSRUSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.46, ALogP 5.42, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)NCC3)n1
InChIKey: TVUUOZAJHQCPFO-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 4.91, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)OC(F)(F)O3)n1
InChIKey: QFUHIEIWJOLHTH-QGZVFWFLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 5.26, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc(F)cc3)nc(C)n2)c1
InChIKey: IJQIEDAIFBVIPJ-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.4, ALogP 4.77, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccccc3C)nc(C)n2)c1
InChIKey: WOUJZFAQRNRZDT-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 4.94, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3[nH]ncc3c2)n1
InChIKey: PRMAAUWWOMFHIN-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.45, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CCn1cnc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21
InChIKey: GPUMWZRHKPGWTN-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4ncoc4c3)nc(C)n2)c1
InChIKey: FGKBZELTNSWZNS-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 4.77, HBA 6, HBD 1, PSA 73.07, QED 0.55
Compound (SMILES): COc1cccc(C(CCC#N)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: JIDCFYFSFVIJAF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 5.53, HBA 7, HBD 1, PSA 83.72, QED 0.43
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc3cc[nH]c23)n1
InChIKey: YSJZDMLGAJBMLN-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.46, ALogP 5.42, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3cn[nH]c3c2)n1
InChIKey: KTJDVQCMXYGOJF-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.45, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3nc[nH]c3c2)n1
InChIKey: CAHGGEAAFFXFGH-GOSISDBHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.45, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): COc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: SSKFIINRDHEJHI-CYBMUJFWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.49, ALogP 5.24, HBA 6, HBD 1, PSA 59.93, QED 0.52
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc4[nH]ccc34)nc(C)n2)c1
InChIKey: ZUIUJSCGGJLCLH-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 5.12, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cccc4cc[nH]c34)nc(C)n2)c1
InChIKey: ITMAKAANLLSDRM-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 5.12, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccccc3Cl)nc(C)n2)c1
InChIKey: ANYSPIHSRABVDN-ZDUSSCGKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.85, ALogP 5.29, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4ncn(C)c4c3)nc(C)n2)c1
InChIKey: XENMRUYFHQHYQF-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 4.52, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(NC(CC(=O)NCCCN(C)C)c3cccc(OC)c3)nc(C)n2)c1
InChIKey: GTYNAQLNLPWQSE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 4.08, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(NC(CCO)c3cccc(OC)c3)nc(C)n2)c1
InChIKey: IODNXJHAGUWVGQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 4, HBA 6, HBD 2, PSA 76.5, QED 0.62
Compound (SMILES): CC(=O)N1CCOc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21
InChIKey: VPECWTTUPROGKV-OAQYLSRUSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.69, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CCOC(=O)CC(Nc1cc(-c2cccc(OC)c2)nc(C)n1)c1cccc(OC)c1
InChIKey: CGVDBEFERLMISR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 4.58, HBA 7, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: DPQONBNBPFKFFV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.46, ALogP 4.66, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: VAKSYKJWXKUVKB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.92, ALogP 5.18, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: NIRFPCVPSDGCKE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.4, ALogP 4.94, HBA 5, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: ULTJMTMGGUSBQD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.38, ALogP 4.33, HBA 6, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: JWZFVFIQYANEMV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: JSCYXVQMMABPHZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: WKTDBKHXYAIYLY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 402.84, ALogP 4.85, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: IKSDRWFOWYSXKO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 367.41, ALogP 4.8, HBA 5, HBD 1, PSA 60.06, QED 0.56
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: WVBGZPOWGPUUIA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.86, ALogP 5.31, HBA 5, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: XAUCCZFBHMGFJG-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 401.46, ALogP 5.41, HBA 5, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: XWQFXAUUCFBIPT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 399.93, ALogP 5.78, HBA 5, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: RTKDYXSOAIMJIP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: JVNCRCGGBGSBCK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2F)s1
InChIKey: KRPSGTIOSWWGJX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.34, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: QERGHILNBWVIKQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 370.33, ALogP 3.95, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1
InChIKey: MFNDGADPFDDSRC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1
InChIKey: DIWRKGVGTYTLDY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 387.33, ALogP 4.7, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccncc2F)s1
InChIKey: PCOBNNLGLIKMGY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 370.33, ALogP 3.95, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccncc2F)s1
InChIKey: NHYVARJTRQPMNU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 371.32, ALogP 3.35, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cncc2F)s1
InChIKey: KOECEZLEGQWXJZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.32, ALogP 4.09, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cncc2F)s1
InChIKey: QBCLESTWBJLXNE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.31, ALogP 3.49, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: CBENHZBVMAZGQT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.37, ALogP 5.44, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: RDEZKOZGESAEAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 409.36, ALogP 5.58, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2
InChIKey: NLQRQEQPSYNBOP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 411.34, ALogP 4.37, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2
InChIKey: UMXYVWPMDRFJPE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 393.35, ALogP 4.23, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: FLYXKMPTLQKZJQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 410.35, ALogP 4.97, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: ZEUPXIISUNFGLH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 392.36, ALogP 4.83, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1OC
InChIKey: OZGNRFCBGBCSNJ-CPRJBALCSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.57, ALogP 5.16, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccccc1C(O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: ACNNRRQKRUXREB-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.57, ALogP 5.58, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: IICYPFHJKGRIGE-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.54, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): O=C(Nc1cccc2ccccc12)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GWISHPBAFMUVHK-BDCODIICSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.59, ALogP 6.68, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): C(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: DTSJBNQOGPSNTC-YZSQISJMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.55, ALogP 6.08, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: WXLTVTMEQSZESS-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.54, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(O)/C=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: OZBJHOWASPNNLC-NHFJDJAPSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.6, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): N#Cc1cccc(CO[C@@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: UTAKSYGAZXEURO-PLYLYKGUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): O=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: XGHGTLYDFMBIEO-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.52, ALogP 6.16, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GKPYSHUAQDVIOU-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.53, ALogP 5.44, HBA 5, HBD 1, PSA 84.71, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-AMVUTOCUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: PVIGSSNGUGUCED-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.64, ALogP 5.28, HBA 3, HBD 2, PSA 36.53, QED 0.49
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: VPTOALHAZGOOJF-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.34, ALogP 2.94, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: IUJUZLRUQQBJFI-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.4, ALogP 3.84, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): CN(C)CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: CAVHAXDNOMXDSP-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 476.46, ALogP 4.29, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: NIDCTTZRYAGKKP-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.44, ALogP 4.04, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIKey: QDGUYKYFIDZWDA-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.49, ALogP 3.19, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ASMQLNRUXGADMB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 458.4, ALogP 3.33, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(NC1CCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DMRPJGWRXYUUJI-RKSHBFDDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 430.35, ALogP 2.69, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LSSDEBPAOIZKEJ-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 446.39, ALogP 3.32, HBA 3, HBD 3, PSA 84.22, QED 0.59
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FMEZYVUBTWMRLC-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.47, ALogP 4.45, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RTGDIUDZQSEPOF-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.32, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HMMYQDOFWNFULP-YALNPMBYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 432.32, ALogP 2.21, HBA 3, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIKey: ULIOLVYOMKEONX-AALCSNISSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.46, ALogP 4.34, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HTSQLGFRNSAODL-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.36, ALogP 4.27, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FZTBSKQATJVTCR-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.34, ALogP 2.68, HBA 3, HBD 3, PSA 84.22, QED 0.49
Compound (SMILES): CCOCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JXVZBJWJUVBUSQ-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.37, ALogP 3.76, HBA 3, HBD 2, PSA 67.43, QED 0.47