lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: ITDCGUHNFYEGAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.58, ALogP 4.15, HBA 6, HBD 1, PSA 73.74, QED 0.6
Compound (SMILES): CCC1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: YFIOLYLOWBMXCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 1, PSA 73.74, QED 0.55
Compound (SMILES): CC(C)C1SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: CSRBZTHKBIOBBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.63, ALogP 4.79, HBA 6, HBD 1, PSA 73.74, QED 0.53
Compound (SMILES): CC1(C)SCCN1C(=O)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1
InChIKey: DOAUYPPXOJGGAF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 1, PSA 73.74, QED 0.57
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: XRRCRIQWBWQWDY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 G-protein assessed as Ca2+ mobilization after 60 to 90 mins by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.41, ALogP 5.48, HBA 3, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: HKZHOODVROCRCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ncccc21
InChIKey: VPEUHJYRWRUAQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21
InChIKey: LNURWTKYEXJMRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccncc21
InChIKey: CFFNAKXKCNSFIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccnc21
InChIKey: CGECRUJWSJMTLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2ccccc21
InChIKey: AHXXBKJYVHGSMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cn2)c(=O)c2ccccc21
InChIKey: HQHGWCLUVCPXGQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: NLEICRWEWYYTNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: BZTBTDRFHLJMDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3cccnc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: QOFDJYAYOCDSDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
InChIKey: YIKPFKILJWCLFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.39, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21
InChIKey: KGYARUOCLANHTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.38, ALogP 4.27, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2cnccc21
InChIKey: UVPXKUCCPFYUHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.38, ALogP 4.27, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)n2)c(=O)c2cnccc21
InChIKey: FRCSGXOZXJZAQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.37, ALogP 3.66, HBA 6, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1
InChIKey: LXBPJILZALYMRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Clc1cccc(-n2cc(-c3ccncc3)nn2)c1
InChIKey: FNEPZGYORBGUCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: VDJCDOIEFXBRLI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccn2)nn1
InChIKey: YJTGANTZGGBEDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1
InChIKey: JAYOSIFTUXTVJV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 287.33, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cc1ccccc1-n1nncc1-c1ccncc1
InChIKey: HSOKTKATJFFUFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1cc(-c2cnnn2C2C3CC4CC(C3)CC2C4)ccn1
InChIKey: ZOSJZFIPLQERBX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 280.38, ALogP 3.34, HBA 4, HBD 0, PSA 43.6, QED 0.85
Compound (SMILES): c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1
InChIKey: LETAJZYCXACVJZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by colorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.42, ALogP 3.89, HBA 5, HBD 0, PSA 56.49, QED 0.71
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIKey: LXVXLEBCNVNKBY-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.34, ALogP 1.2, HBA 3, HBD 1, PSA 52.23, QED 0.85
Compound (SMILES): CCN1C[C@@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: JSKDOTOZUCIGQR-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.81, ALogP 2.24, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CC(C)N1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1
InChIKey: KHVBCLVNMVBPSB-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.84, ALogP 2.63, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C(c1nc2cc(Cl)ccc2[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIKey: JBYPDQSOXKLICV-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 290.75, ALogP 1.51, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: YAAPBFJZQNGOFY-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 303.8, ALogP 2.04, HBA 3, HBD 2, PSA 59.01, QED 0.63
Compound (SMILES): Cc1c(F)ccc2[nH]c(C(=N)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIKey: IQFSLGXXRJNFFI-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 301.37, ALogP 1.83, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4c(F)c(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: XXLURZVRCADLAD-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: UWHADYICFLSYED-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 287.34, ALogP 1.52, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4c(F)c(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: TYMUPJRAJQBISE-OCAPTIKFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.32, ALogP 1.8, HBA 3, HBD 2, PSA 59.01, QED 0.48
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4ccccc4[nH]3)C[C@@H]2C1
InChIKey: GVIWSGSJHUJNTC-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 269.35, ALogP 1.38, HBA 3, HBD 2, PSA 59.01, QED 0.61
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCC3CCC3)c2c(=O)[nH]1
InChIKey: MGJXFBLDBRUPRX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat nicotinic acid receptor
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.37, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.85
Compound (SMILES): CCC#CCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1
InChIKey: JGSQJXUOKYUXPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat nicotinic acid receptor
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.37, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl
InChIKey: VPCGBNNYQVEART-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C(C)C)c3c2)c1F
InChIKey: RCKWQCCQHFIHLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.47, ALogP 3.76, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1F
InChIKey: WPGXVESWBBSADZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.46, ALogP 3.52, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl
InChIKey: LXVAPYWXHVUSHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.91, ALogP 4.03, HBA 5, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl
InChIKey: ARKJYDQWCPNMLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.94, ALogP 4.28, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): O=C(Nc1cnc2[nH]nc(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIKey: VTGGMWJPSUGDEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.9, ALogP 3.98, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: WQRPZEZBGHLTAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.35, ALogP 3.39, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1
InChIKey: WDMSYXZEYIVUAV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.25, ALogP 3.68, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c(F)cc2N1
InChIKey: VLIHQHQPGAWJCM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.78, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: QCPDFNWJBQMXLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 5.54, HBA 1, HBD 3, PSA 51.81, QED 0.4
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@@H]2[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: YQQUILZPDYJDQJ-VHQOTMCHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc4c(c3[C@H]3[C@H](c5ccc(O)cc5)c5c(O)cc6c(c5[C@@H]23)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O6)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)cc1
InChIKey: HEIKOEZNFLUAEJ-OAPWRRNMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): c1cncc(N2C[C@H]3CCN[C@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2C[C@@H]3CCN[C@@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cnc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: YGLBVBUEWBUPGX-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 190.25, ALogP 0.13, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RUJXVMHQWGWXFX-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 337.43, ALogP 1.37, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@@H]3CNC[C@@H]32)n1
InChIKey: SGYOJPAGCZPMDP-WBVHZDCISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.43, ALogP 1.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: TYCLWSPRQLQAOQ-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.4, ALogP 1.69, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: PCOJGIBJIBIXAZ-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.4, ALogP 1.84, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: QLTSLQVAFRYRMT-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 336.44, ALogP 1.98, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: UFYPVNXQXZLGCA-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 2.12, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: PIRNCZHMISRBJG-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 323.4, ALogP 1.06, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RNOQMFLTYWESRB-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 1.1, HBA 5, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAKORGVUGXHXHC-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 337.43, ALogP 1.4, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC(NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1)c1ccccc1
InChIKey: PDPCMTBDWRHVEZ-VHRNVKJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 337.43, ALogP 1.62, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: IDWLDVTUHLGPAB-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.29, ALogP 2.37, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAJKIYUDWKXUFT-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.82, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: DHBQGQVNWWGSBS-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.27, ALogP 1.99, HBA 5, HBD 2, PSA 70.15, QED 0.72
Compound (SMILES): CC(C)c1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: STEGDORTCWIWKF-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.45, ALogP 2.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: JFNIDOODFZIFIJ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.45, ALogP 2.17, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: DCPRUMXYQANTJY-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 337.43, ALogP 2, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: FECJFDBFHFMQAE-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.35, ALogP 1.66, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): C[C@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-JCGIZDLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-OLMNPRSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OALUAJKYONQDDJ-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.44, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: GZTZNPOVVADJOY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.41, ALogP 2.69, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): O=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1
InChIKey: JWKDBRKIWJOAOQ-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 348.45, ALogP 1.94, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: JRBPWKGPYGZYOP-XEWABKELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.45, ALogP 2.15, HBA 4, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OGQBYVWPWZZUHV-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.43, ALogP 1.85, HBA 4, HBD 2, PSA 57.26, QED 0.86
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ASWDXEFDHPPGDW-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 434.28, ALogP 2.59, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: FUTUTLPXDGYCPP-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.47, ALogP 2.78, HBA 5, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PRTCMGZKZBJAKA-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 342.83, ALogP 2.64, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: CHTSJDWGPXNYCW-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 322.41, ALogP 2.3, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: HDSXKNDTCFJHHH-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 336.44, ALogP 2.61, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc(OC)c1
InChIKey: XYRGDXZYWKJQRA-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.44, ALogP 2.01, HBA 6, HBD 2, PSA 75.72, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: NDIIIBWDLSHXIG-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 344.37, ALogP 2.27, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XFWJBSSSWQZGAD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(N)CC3(C)C)ncc1Cl
InChIKey: HAFZQSVDZNBXHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.96, ALogP 4.06, HBA 7, HBD 5, PSA 134.06, QED 0.36
Compound (SMILES): CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]21C
InChIKey: ZNEXGEMINOWQLM-QYLYAQENSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of His-tagged PPM1D (1 to 420 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells using Ac-VEPPLS(P)QETFSDLW-NH2 substrate
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 540.98
Compound (SMILES): c1cncc(-c2nsc(-c3cccnc3)n2)c1
InChIKey: PJSNUISYDHNJTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)s1
InChIKey: LYCLXIQEHQSLKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.52, ALogP 3.61, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
InChIKey: HIPVRKVLPDDNQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 255.24, ALogP 1.79, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2)O[C@@H]3c2ccc(O)cc2)cc1
InChIKey: MBGBQHRAJPLAPN-RLNRUITGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 680.71, ALogP 7.76, HBA 9, HBD 8, PSA 171.07, QED 0.09
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@H](c1cc(O)cc(O)c1)[C@H](C(=O)O)O2
InChIKey: DCEUKJMFFBNQJQ-HTYNWGMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as inhibition of PGE2 production using arachidonic acid as substrate after 10 mins by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.3, ALogP 2.16, HBA 6, HBD 4, PSA 133.52, QED 0.61
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O
InChIKey: CRGWCHJVKVUYFJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT2 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.45, ALogP 3.3, HBA 6, HBD 2, PSA 97.11, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nnc(SC(C)C(=O)O)n3C)cc2)cc1
InChIKey: UQXUOPDOOLWWND-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.47, ALogP 3.61, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O
InChIKey: GNONYCVIRMFUNY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.51, ALogP 4.45, HBA 6, HBD 2, PSA 97.11, QED 0.44
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O
InChIKey: PEPOAWDFVNSKMB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.53, ALogP 4.51, HBA 7, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: WWMLVGNQRBNFRK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.34, ALogP 4.61, HBA 6, HBD 2, PSA 97.11, QED 0.53
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: RRTDYMUXCLOSQS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.36, ALogP 4.54, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): Cn1c(SC(C(=O)O)c2ccccc2)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: HCVRAOLSBVFSFU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 513.41, ALogP 5.96, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): CCC(Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: IVPUYBNYFDUOIJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.36, ALogP 5, HBA 6, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)CN(C)C)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: SUYGFOIHVCODJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.07, ALogP 3.78, HBA 8, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(C)=O)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XYOPQVWEXJZQCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540, ALogP 4.24, HBA 7, HBD 5, PSA 137.14, QED 0.32
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)COC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: QCTMPQBRINMINO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: ILEFGGNDNBDVKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)OC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: BMMWMYXOCBSSCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human GTL16 cells after 2 hrs by immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26