lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)cc1OC
InChIKey: ZBLIRQBFZAKAQO-HIXSDJFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.44, ALogP 2.43, HBA 9, HBD 1, PSA 124.75, QED 0.45
Compound (SMILES): COc1cc2ccccc2cc1C(=O)/C(=N\C1CCCC1)n1ncc(C#N)c1N
InChIKey: ZZCDYTWZLMGMNU-XTCLZLMSSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.44, ALogP 3.57, HBA 7, HBD 1, PSA 106.29, QED 0.42
Compound (SMILES): COc1cc2c(cc1C(=O)/C(=N\C1CCCC1)n1ncc(C#N)c1N)CCC2
InChIKey: ISNGFUHHSXWVMK-NJNXFGOHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.45, ALogP 2.91, HBA 7, HBD 1, PSA 106.29, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C(=N\C2CCCCC2)n2ncc(C#N)c2N)c(OC)c1
InChIKey: OYCGAARKRFRPNP-HIXSDJFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.44, ALogP 2.82, HBA 8, HBD 1, PSA 115.52, QED 0.48
Compound (SMILES): COc1ccc(C(=O)/C(=N\C(C)C)n2ncc(C#N)c2N)c(OC)c1
InChIKey: JRJTWAIBAVOKAP-HEHNFIMWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1R expressed in Chem-1 cells assessed as inhibition of lysophosphatidic acid-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.37, ALogP 1.89, HBA 8, HBD 1, PSA 115.52, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1ccccc12
InChIKey: JKBYIWGVODPSLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full-length human PIM1 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 264.24, ALogP 3.17, HBA 4, HBD 1, PSA 84.71, QED 0.32
Compound (SMILES): COc1ccc2c(cnc3c([N+](=O)[O-])cc4[nH]ncc4c32)c1
InChIKey: LCDAETYKSLPKDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full-length human PIM1 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.27, ALogP 3.18, HBA 5, HBD 1, PSA 93.94, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1ccc(Cl)cc12
InChIKey: ICYDQKBSGOJZLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full-length human PIM3 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.69, ALogP 3.83, HBA 4, HBD 1, PSA 84.71, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1c(F)cccc12
InChIKey: XKUZHDHUOAPVLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full-length human PIM3 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.23, ALogP 3.31, HBA 4, HBD 1, PSA 84.71, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1ncc1cc3c(cc12)OCO3
InChIKey: YBPHBMYSPLWDCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full-length human PIM3 using RSRHSSYPAGT as substrate assessed as residual kinase activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.25, ALogP 2.9, HBA 6, HBD 1, PSA 103.17, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CC=C1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IYXRQYVHUISAIP-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.81, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: FADLVMRJQZQOBL-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1
InChIKey: UGNRNJDBLIKGQC-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.41, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@H](O)CC3)c2ccc(F)cc2O1
InChIKey: QICYXTGTQQCQCA-DNVCBOLYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.45, ALogP 4.1, HBA 3, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)CC3)c2ccc(F)cc2O1
InChIKey: QICYXTGTQQCQCA-HNAYVOBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.45, ALogP 4.1, HBA 3, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1
InChIKey: QBVBALSWKLCQHS-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.42, ALogP 4.66, HBA 3, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1
InChIKey: MZVVZQZAVDLFTI-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.41, ALogP 5.56, HBA 4, HBD 2, PSA 72.48, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIKey: SQDHZRJWYDAANI-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.46, ALogP 5.58, HBA 3, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cc(F)ccc2O1
InChIKey: RKEWSEJJSIVUTE-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: KRCMLCOREROPCP-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCC1(CCC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1
InChIKey: OJPHAHBZLDUZLU-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.54, ALogP 6.67, HBA 3, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1
InChIKey: QGYOUMYRQKOXET-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.44, ALogP 5.11, HBA 3, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cccc2cn1
InChIKey: ORYICUWIPUTJGI-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.44, ALogP 5.99, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4F)cccc2cn1
InChIKey: IOEXPPPOEMRUCU-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)cc(F)cc43)cccc2cn1
InChIKey: ZDWYNWDEQXOWGK-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.43, ALogP 5.25, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(C(F)(F)F)c4F)cccc2cn1
InChIKey: IXIWLJNULBBLPQ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.43, ALogP 6.13, HBA 3, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)cccc2cn1
InChIKey: YJLGMMODESAVMW-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.44, ALogP 5.87, HBA 4, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc2cn1
InChIKey: QTLBTSMPTYIABU-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc43)cccc2cn1
InChIKey: AILCSHZLWQQZEZ-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.42, ALogP 5.01, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2cn1
InChIKey: VJJGAJAUECQWSZ-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.87, ALogP 5.52, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C5CC5)ccc43)cccc2cn1
InChIKey: RJKMYWXQAHKXOZ-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.49, ALogP 5.74, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): O=C1CCC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)=C1O
InChIKey: SQXMMOCBEUPMFV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.9, ALogP 3.58, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C1CC(c2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C=C1O
InChIKey: HZRKBGSHFNWQJJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 metabolite level after 1 hr by HTRF assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.88, ALogP 3.36, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)cc2)sc1C(=O)O
InChIKey: ZDKJCYASUIQELO-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 291.37, ALogP 3.85, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: ZUHWYYKWDRXTRE-ZDGQEMPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.65, ALogP 4.64, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1
InChIKey: ILQGZEGMSWPYOF-NYQBVXPPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.65, ALogP 4.94, HBA 4, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Nc1ncnn2cccc12
InChIKey: VSPXQZSDPSOPRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 134.14, ALogP 0.31, HBA 4, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): CNc1ncnn2cccc12
InChIKey: ATFRCSUHHNRRLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 155000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 148.17, ALogP 0.77, HBA 4, HBD 1, PSA 42.22, QED 0.65
Compound (SMILES): CC(C)Nc1ncnn2cccc12
InChIKey: MJBKHTNBSYWNOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 125000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 176.22, ALogP 1.55, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): c1cc2c(Nc3cn[nH]c3)ncnn2c1
InChIKey: KBGUGQCCIPEOBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 200.21, ALogP 1.2, HBA 5, HBD 2, PSA 70.9, QED 0.65
Compound (SMILES): c1cncc(Nc2ncnn3cccc23)c1
InChIKey: KTWGHBNFKBORPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 211.23, ALogP 1.87, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: YHABYTGQYXIQOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 211.23, ALogP 1.87, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): c1cc2c(N3CCOCC3)ncnn2c1
InChIKey: QPDHZKIGYXPLQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 510000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 204.23, ALogP 0.57, HBA 5, HBD 0, PSA 42.66, QED 0.68
Compound (SMILES): c1cncc(Oc2ncnn3cccc23)c1
InChIKey: YYKLOKBDJGBFFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding affinity to MAP4K4 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 693000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 212.21, ALogP 1.92, HBA 5, HBD 0, PSA 52.31, QED 0.65
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C1=S
InChIKey: QEFCVWSEUQCQRR-DTXPUJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 610.94, ALogP 3.92, HBA 5, HBD 2, PSA 48.46, QED 0.29
Compound (SMILES): CN[C@H](CNCC(=O)N(C)CCN(C)[C@H](CN[C@H](CN)CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1
InChIKey: HVVQAODTNPSZIV-AWCRTANDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.8, ALogP 2.08, HBA 7, HBD 5, PSA 105.89, QED 0.19
Compound (SMILES): CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C(=O)C1=O
InChIKey: GWTIDZRIQLPICL-DTXPUJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 634.82, ALogP 1.45, HBA 7, HBD 2, PSA 116.74, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1CCN(C)[C@@H](Cc2ccc(O)cc2)C1
InChIKey: BMIIPPUBQBUEIY-AFEGWXKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 578.89, ALogP 3.35, HBA 7, HBD 2, PSA 48.46, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CNC(=S)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=S
InChIKey: ADAXCPMJPLKMTK-DTXPUJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.94, ALogP 3.92, HBA 5, HBD 2, PSA 48.46, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=N
InChIKey: HGZBQYDRJAWECA-DTXPUJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 576.83, ALogP 3.22, HBA 5, HBD 4, PSA 96.16, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)CC1
InChIKey: GBNMYUZOTLXVJH-AFEGWXKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 578.89, ALogP 3.35, HBA 7, HBD 2, PSA 48.46, QED 0.34
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UXWFZQUFDPBSBZ-DUNLCCOXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 565.72, ALogP 1.6, HBA 6, HBD 4, PSA 145.07, QED 0.29
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)C(F)(F)F)CC2)c1F
InChIKey: LDCKFNQAGLBTSF-LBPRGKRZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 522.48, ALogP 3.45, HBA 9, HBD 0, PSA 120.81, QED 0.53
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C)CC3)CC2)c1F
InChIKey: TZEYAXGGRICVIJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 480.52, ALogP 3.05, HBA 9, HBD 0, PSA 120.81, QED 0.61
Compound (SMILES): CCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1
InChIKey: QERCQWHYIRCFHH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.55, ALogP 3.44, HBA 9, HBD 0, PSA 120.81, QED 0.57
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3COC3)CC2)c1F
InChIKey: IQPVRLQWKHOOJZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 482.49, ALogP 1.89, HBA 10, HBD 0, PSA 130.04, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C(F)(F)F)CCC3)CC2)c1F
InChIKey: WXSAQQXPZAGYLD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 548.52, ALogP 3.98, HBA 9, HBD 0, PSA 120.81, QED 0.49
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)c1F
InChIKey: PMXJGYIIFVVUMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 550.49, ALogP 2.83, HBA 10, HBD 0, PSA 130.04, QED 0.5
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)C)CC2)c1F
InChIKey: DHWFLNNSKHQRKL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.58, ALogP 3.62, HBA 9, HBD 0, PSA 111.58, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)(C)C)CC2)c1F
InChIKey: CFNBQAHYEWRUHT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 498.6, ALogP 4.01, HBA 9, HBD 0, PSA 111.58, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CC3)CC2)c1F
InChIKey: GSUTYUFKAGTCBT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.56, ALogP 3.37, HBA 9, HBD 0, PSA 111.58, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3(C)CC3)CC2)c1F
InChIKey: PMXPFGAJPBGCFN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 496.59, ALogP 3.76, HBA 9, HBD 0, PSA 111.58, QED 0.59
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CCC3)CC2)c1F
InChIKey: ITAGQYIEAGLAHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.59, ALogP 3.76, HBA 9, HBD 0, PSA 111.58, QED 0.59
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC(C)C)CC2)c1F
InChIKey: OMCGCBFQMOQYFM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.58, ALogP 3.07, HBA 9, HBD 0, PSA 103.74, QED 0.57
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC3(C)CC3)CC2)c1F
InChIKey: JZQFBLJEGDTXMG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.59, ALogP 3.21, HBA 9, HBD 0, PSA 103.74, QED 0.55
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(F)(F)F)CC2)c1F
InChIKey: ZEGAFNHKVYRQSW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.42, ALogP 2.45, HBA 8, HBD 0, PSA 111.58, QED 0.6
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(F)F)CC2)c1F
InChIKey: GCORBEQESKBQPR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.46, ALogP 2.54, HBA 8, HBD 0, PSA 111.58, QED 0.63
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(C)F)CC2)c1F
InChIKey: HKJDCMBBABRWKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.5, ALogP 2.63, HBA 8, HBD 0, PSA 111.58, QED 0.63
Compound (SMILES): CCC(F)(F)C(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)(=O)=O)nc3C)c2F)CC1
InChIKey: JVWMXWNWWQUOMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 488.49, ALogP 2.93, HBA 8, HBD 0, PSA 111.58, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(F)CCC3)CC2)c1F
InChIKey: USJBZXQTBYDIJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 482.51, ALogP 2.78, HBA 8, HBD 0, PSA 111.58, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3CCCC3)CC2)c1F
InChIKey: XYFBZUYLBDVJFL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.55, ALogP 3.07, HBA 8, HBD 0, PSA 111.58, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(C)CC3)CC2)c1F
InChIKey: WJMRGCBKFQOKFK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.52, ALogP 2.68, HBA 8, HBD 0, PSA 111.58, QED 0.64
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F
InChIKey: BXAHBPJBHXQXPU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 520.54, ALogP 2.7, HBA 11, HBD 0, PSA 150.5, QED 0.45
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)(C)F)n3)CC2)c1F
InChIKey: XAQQVIWLJYOLFK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.53, ALogP 2.79, HBA 11, HBD 0, PSA 150.5, QED 0.44
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3nc(C(C)(C)F)no3)CC2)c1F
InChIKey: ABRLPETXYAPFLZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.53, ALogP 2.79, HBA 11, HBD 0, PSA 150.5, QED 0.44
Compound (SMILES): CCc1cnc(C(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)nc1
InChIKey: RHFPXTMUONBOGE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 516.56, ALogP 2.55, HBA 10, HBD 0, PSA 137.36, QED 0.46
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3ncc(Cl)cn3)CC2)c1F
InChIKey: BPXJSGIERMPYKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.95, ALogP 2.64, HBA 10, HBD 0, PSA 137.36, QED 0.47
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KHQJNNISNSNMII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 455.56, ALogP 5.23, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: BGDYVTQSRKFIJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 485.58, ALogP 5.24, HBA 6, HBD 2, PSA 93.46, QED 0.25
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: YZCXJPDBJRDQRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.58, ALogP 5.24, HBA 6, HBD 2, PSA 93.46, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: DSNCCKXVOUSUFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 469.59, ALogP 5.54, HBA 5, HBD 2, PSA 84.23, QED 0.26
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: WQAOCFQOQDPKHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 515.61, ALogP 5.25, HBA 7, HBD 2, PSA 102.69, QED 0.22
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: IFILMVJXWCAHCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 539.55, ALogP 6.13, HBA 6, HBD 2, PSA 93.46, QED 0.2
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: APOYKHBRRMBQBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 469.59, ALogP 5.62, HBA 5, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: FFFIPNCSQFQFOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.61, ALogP 5.63, HBA 6, HBD 2, PSA 93.46, QED 0.22
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LBUZSQYMWPJSDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 499.61, ALogP 5.63, HBA 6, HBD 2, PSA 93.46, QED 0.22
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: JURGVCBNDJKKBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.61, ALogP 5.93, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: SZUGHTGZLWHQJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 529.64, ALogP 5.64, HBA 7, HBD 2, PSA 102.69, QED 0.19
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: QTJIWFKUPQRREG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 553.58, ALogP 6.52, HBA 6, HBD 2, PSA 93.46, QED 0.17
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2oc1=O
InChIKey: KJVDTZKPWSENAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.61, ALogP 6.01, HBA 5, HBD 2, PSA 84.23, QED 0.21
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2c1
InChIKey: RSVCVNQZUXOKJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.64, ALogP 6.02, HBA 6, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): Brc1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: RBZZCNGZQAMXTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 290.12, ALogP 2.63, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: XCBIDOKUYQPEQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.29, ALogP 2.04, HBA 7, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): N#Cc1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: TXDAGJCPRVBGNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 236.24, ALogP 1.74, HBA 6, HBD 1, PSA 78.9, QED 0.73
Compound (SMILES): c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIKey: KOECVTWSFPGZJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.33, ALogP 3.53, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): OCc1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: MAKAUAVILXENJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.25, ALogP 1.36, HBA 6, HBD 2, PSA 75.34, QED 0.72
Compound (SMILES): CC(C)(O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: CNRKFSOKFMEBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 269.31, ALogP 2.1, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: SBISXHXVNJOLQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.25, ALogP 0.97, HBA 6, HBD 2, PSA 98.2, QED 0.73
Compound (SMILES): CCNC(=O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: MKUDTVYCMJXTKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.31, ALogP 1.62, HBA 6, HBD 2, PSA 84.21, QED 0.76
Compound (SMILES): O=C(c1cc2c(Nc3ccncc3)ncnn2c1)N1CCC1
InChIKey: SBPBMPDGYLPULR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.32, ALogP 1.71, HBA 6, HBD 1, PSA 75.42, QED 0.8
Compound (SMILES): O=C(c1cc2c(Nc3ccncc3)ncnn2c1)N1CCOCC1
InChIKey: ANOBSPXHFLGJIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 324.34, ALogP 1.34, HBA 7, HBD 1, PSA 84.65, QED 0.78
Compound (SMILES): O=C(c1ccoc1)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: PXDLRQSNBSKIRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.3, ALogP 2.69, HBA 7, HBD 1, PSA 85.32, QED 0.58
Compound (SMILES): O=C(c1cc2c(Nc3ccncc3)ncnn2c1)c1nnn[nH]1
InChIKey: RURYSYBUSPUNOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.28, ALogP 0.61, HBA 9, HBD 2, PSA 126.64, QED 0.53
Compound (SMILES): O=C(c1cn[nH]c1)c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: LJSQXCSAHHVKTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.3, ALogP 1.82, HBA 7, HBD 2, PSA 100.86, QED 0.56
Compound (SMILES): Fc1ccccc1-c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: TYRDPTLZIBOUIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.32, ALogP 3.67, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: IMQLMEGDRFUMLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Clc1ccccc1-c1cc2c(Nc3ccncc3)ncnn2c1
InChIKey: ZMXRDFLSGDUHPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 321.77, ALogP 4.19, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cccc(-c2cc3c(Nc4ccncc4)ncnn3c2)c1
InChIKey: MEJGURUAKJTBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Clc1cccc(-c2cc3c(Nc4ccncc4)ncnn3c2)c1
InChIKey: ICYAGKZIXCSTLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 321.77, ALogP 4.19, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): OCc1cccc(-c2cc3c(Nc4ccncc4)ncnn3c2)c1
InChIKey: XMYLDYJRLJTTMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 using LGRDKYKTLRQIRQ-COOH peptide substrate by LC3K assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.35, ALogP 3.03, HBA 6, HBD 2, PSA 75.34, QED 0.6