lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CCOCC6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: XGETWASHPOMFBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.51, ALogP 2.82, HBA 7, HBD 3, PSA 134.92, QED 0.35
Compound (SMILES): Nc1c(C(=O)c2cc3ccccc3[nH]2)cnn1-c1ccc2[nH]c(C(F)(F)F)nc2c1
InChIKey: HEZGMTWUCUPINC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.36, ALogP 4.06, HBA 5, HBD 3, PSA 105.38, QED 0.39
Compound (SMILES): CCc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[nH]1
InChIKey: FNTYYRMQLQQXEI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.42, ALogP 3.61, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): Nc1c(C(=O)c2cc3ccccc3[nH]2)cnn1-c1ccc2[nH]c(Cc3ccccc3)nc2c1
InChIKey: SHMHUSCNIYPOFW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.49, ALogP 4.63, HBA 5, HBD 3, PSA 105.38, QED 0.35
Compound (SMILES): Cc1nc2c([nH]1)CCC(n1ncc(C(=O)c3cc4cc(CN5CCN(S(C)(=O)=O)CC5)ccc4[nH]3)c1N)=C2
InChIKey: ZHJNDQAMSAUBBB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.65, ALogP 2.23, HBA 8, HBD 3, PSA 146, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCNCC6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: ZDHGZDSUPWLHQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.54, ALogP 2.76, HBA 7, HBD 4, PSA 120.65, QED 0.3
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3cc(C(=O)c4cnn(-c5ccc6[nH]c(C)nc6c5)c4N)[nH]c3c2)CC1
InChIKey: GZRXWBJYUJUZNW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.58, ALogP 3.02, HBA 7, HBD 3, PSA 128.93, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCN(C)CC6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: VEFIZLZPHCCAQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.57, ALogP 3.1, HBA 7, HBD 3, PSA 111.86, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCCC6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: NDXXZPUMKRBNQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.52, ALogP 3.95, HBA 6, HBD 3, PSA 108.62, QED 0.36
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(F)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: CLPXGKIBPZOTAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.38, ALogP 3.49, HBA 5, HBD 3, PSA 105.38, QED 0.42
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c([nH]4)=CC(CN4CCOCC4)C(F)C=5)c3N)ccc2[nH]1
InChIKey: JPCRGCMZCOBSNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.53, ALogP 1.06, HBA 7, HBD 3, PSA 117.85, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: MQFRLYRFRPJFEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.4, ALogP 3.05, HBA 6, HBD 4, PSA 142.68, QED 0.34
Compound (SMILES): COc1cc(OC)c2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: LZUCMYASLOBNKP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.44, ALogP 3.37, HBA 7, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: SGDXIVFGEXXEAO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.42, ALogP 3.36, HBA 6, HBD 3, PSA 114.61, QED 0.41
Compound (SMILES): Cc1cc(C)c2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: CTTRKDHLWWJCCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.44, ALogP 3.97, HBA 5, HBD 3, PSA 105.38, QED 0.41
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(C)(C)C)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: BQHKHXMCVZGNBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.5, ALogP 4.65, HBA 5, HBD 3, PSA 105.38, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Oc6ccccc6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: QKMYJNCUYMFPMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.49, ALogP 5.14, HBA 6, HBD 3, PSA 114.61, QED 0.32
Compound (SMILES): CSc1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: CXALXWSKLQJHRX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.48, ALogP 4.07, HBA 6, HBD 3, PSA 105.38, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: ADTITEYDHLKQCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.38, ALogP 4.51, HBA 5, HBD 3, PSA 105.38, QED 0.28
Compound (SMILES): COc1cc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc2cc1Cl
InChIKey: RDFNGKQMOZKREL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.86, ALogP 4.01, HBA 6, HBD 3, PSA 114.61, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCc6ccccc6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: NZBLGNHPIFEHLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.51, ALogP 4.93, HBA 6, HBD 3, PSA 114.61, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(OC(C)C)cccc5[nH]4)c3N)ccc2[nH]1
InChIKey: KTZAXOPOMIBTDN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.47, ALogP 4.14, HBA 6, HBD 3, PSA 114.61, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1
InChIKey: SLLCQDKQRQLXEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.43, ALogP 3.12, HBA 7, HBD 3, PSA 123.84, QED 0.39
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(C(C)(C)C)cc(C(C)(C)C)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: QAXXFBBSSGFFAE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.61, ALogP 5.95, HBA 5, HBD 3, PSA 105.38, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(-n6ccnc6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: STGSCEBJQRFOSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.45, ALogP 3.54, HBA 7, HBD 3, PSA 123.2, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(SC(F)(F)F)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: DOUQJCMUZWYEEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 456.45, ALogP 4.96, HBA 6, HBD 3, PSA 105.38, QED 0.26
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4nc5ccccc5s4)c3N)ccc2[nH]1
InChIKey: IVGKGVVDKSMSSX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.43, ALogP 3.48, HBA 7, HBD 2, PSA 102.48, QED 0.47
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4ccc(F)cc4)c3N)ccc2[nH]1
InChIKey: AJYHQOVGZKVPCX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.34, ALogP 3.01, HBA 5, HBD 2, PSA 89.59, QED 0.56
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cccc(Cl)c4)c3N)ccc2[nH]1
InChIKey: YRQNKOIBSDPYQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.8, ALogP 3.52, HBA 5, HBD 2, PSA 89.59, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)c2)cc1
InChIKey: GCGQJJLZEUBSHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 412.45, ALogP 3.87, HBA 6, HBD 3, PSA 114.61, QED 0.38
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: OTZMRUFJZIGILY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.53, ALogP 4.58, HBA 6, HBD 3, PSA 108.62, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OC6COC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: JQUMKNULUUVBGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.45, ALogP 3.13, HBA 7, HBD 3, PSA 123.84, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: SMAHSHLEAZMURC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.39, ALogP 3.06, HBA 6, HBD 4, PSA 125.61, QED 0.36
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(S(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: HSDFQCXZKQOGKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.48, ALogP 2.76, HBA 7, HBD 3, PSA 139.52, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(Br)c(Br)[nH]4)c3N)ccc2[nH]1
InChIKey: GGOULWQHNSLDAO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.12, ALogP 3.72, HBA 5, HBD 3, PSA 105.38, QED 0.4
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc(-c5cccnc5)c(-c5cccnc5)[nH]4)c3N)ccc2[nH]1
InChIKey: SFLNGTDFCHOKBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.5, ALogP 4.32, HBA 7, HBD 3, PSA 131.16, QED 0.33
Compound (SMILES): c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: DCUZDOXGNVJQQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1
InChIKey: XEOCHFFUOJNUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.89, ALogP 5.34, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): CCc1c(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PXWTVOJRXKUHBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 669.49, ALogP 7.73, HBA 5, HBD 1, PSA 53.4, QED 0.19
Compound (SMILES): CCCn1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C
InChIKey: ULVJNAKJPCJFNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 448.01, ALogP 2.78, HBA 6, HBD 2, PSA 73.63, QED 0.65
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: YEQXNYBUJMFQJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C
InChIKey: SPAJSYZGCASIAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.08, ALogP 5.09, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: INVALLJJWAMREW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.66, ALogP 3.83, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1
InChIKey: SUSGUHROFJZWAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.64, ALogP 3.27, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1
InChIKey: XQNUHOBXWNJGHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.08, ALogP 4.01, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1
InChIKey: JIACONMAGCAQCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.64, ALogP 3.68, HBA 7, HBD 1, PSA 71.86, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: OYSYRCCOWAOQDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.64, ALogP 4.47, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccn4)c3C)CC2)c1C
InChIKey: MKONVJWMCLCPCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.6, ALogP 3.44, HBA 6, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1
InChIKey: CUBBXRQMBRNCPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 580.52, ALogP 4.77, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1
InChIKey: FZBPFTYHSMCPFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.64, ALogP 4.36, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
InChIKey: VCGRFBXVSFAGGA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.47, ALogP 2.63, HBA 7, HBD 0, PSA 102.6, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIKey: MLQBSJLQJIDSTD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.4, ALogP 4.11, HBA 5, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIKey: YEUDACDOZNWCHD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.36, ALogP 3.63, HBA 4, HBD 2, PSA 58.28, QED 0.74
Compound (SMILES): NC(=O)C(N[C@H]1CC[C@H](c2c[nH]c3ccccc32)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-GNVGAZDYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39