lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNc1c(C#N)c(N)cc2c1Cc1cc(O)c(O)cc1O2
InChIKey: NNCIFPLQJDNRTJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.34, ALogP 3.07, HBA 6, HBD 4, PSA 111.53, QED 0.44
Compound (SMILES): CCNc1c(C#N)c(N)cc2c1Cc1cc(O)c(O)cc1O2
InChIKey: WIFPRYNMYPYGLM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 297.31, ALogP 2.68, HBA 6, HBD 4, PSA 111.53, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)Oc1cc(N)c(C#N)c(N)c1C2
InChIKey: RPZCXUMQKPFOIO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.31, ALogP 2.44, HBA 6, HBD 2, PSA 103.52, QED 0.7
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cccc(O)c1O2
InChIKey: ITCXHEDTAXMJFK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.26, ALogP 2.12, HBA 5, HBD 3, PSA 105.29, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc3c(cc1O2)OCCO3
InChIKey: KMCYMYRLXQPIPD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.3, ALogP 2.19, HBA 6, HBD 2, PSA 103.52, QED 0.62
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(N)ccc1O2
InChIKey: JLFRFYRSPDXWMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.28, ALogP 2, HBA 5, HBD 3, PSA 111.08, QED 0.53
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccccc1O2
InChIKey: IAONAZGOSYXGCY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 237.26, ALogP 2.42, HBA 4, HBD 2, PSA 85.06, QED 0.59
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)c(C3COCCO3)cc1O2
InChIKey: KJRGWHCEUMSERY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.35, ALogP 2.21, HBA 7, HBD 3, PSA 123.75, QED 0.58
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1c(O)cc(O)cc1O2
InChIKey: KBOLEUBXSBBJBX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.46
Compound (SMILES): CCOc1cc2c(cc1O)Cc1c(cc(N)c(C#N)c1N)O2
InChIKey: IMSMMUCUAHYZGG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 297.31, ALogP 2.52, HBA 6, HBD 3, PSA 114.52, QED 0.63
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(O)c(O)c1O2
InChIKey: FQTZRIOJELUPEY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.36
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1cc(O)c(O)cc1O2
InChIKey: JRCSCKPVPIDZBG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of TNFalpha expression in U937 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 4, PSA 125.52, QED 0.36
Compound (SMILES): N#Cc1c(N)cc2c(c1N)Cc1ccc(OCN3CCCC3)cc1O2
InChIKey: WPOBPSCQONCWEI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 336.4, ALogP 2.85, HBA 6, HBD 2, PSA 97.53, QED 0.71
Compound (SMILES): N#Cc1c(N)cc2c(c1NCCO)Cc1cc(O)c(O)cc1O2
InChIKey: PHVVVNADWBNJEP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.31, ALogP 1.65, HBA 7, HBD 5, PSA 131.76, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(C(C#N)C#N)c1c(cc(N)c(C#N)c1N)O2
InChIKey: DBJULTHODMHKMF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.34, ALogP 2.63, HBA 7, HBD 2, PSA 141.87, QED 0.81
Compound (SMILES): N#Cc1c(N)cc2c(c1N)C(C(C#N)C#N)c1cc(Br)ccc1O2
InChIKey: PLVSESYWQPSFDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.2, ALogP 3.39, HBA 6, HBD 2, PSA 132.64, QED 0.73
Compound (SMILES): N#Cc1c(N)cc2c(c1N)C(C(C#N)C#N)c1cc(O)ccc1O2
InChIKey: DURHWKCUQKPREF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.31, ALogP 2.33, HBA 7, HBD 3, PSA 152.87, QED 0.68
Compound (SMILES): COc1ccc2c(c1)Oc1cc(N)c(C#N)c(N)c1C2C(C#N)C#N
InChIKey: OCNPNKQIAZKPJK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.34, ALogP 2.63, HBA 7, HBD 2, PSA 141.87, QED 0.81
Compound (SMILES): N#Cc1c(N)cc2c(c1N)C(C(C#N)C#N)c1ccc(O)cc1O2
InChIKey: MYMKFGXISZKDMO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.31, ALogP 2.33, HBA 7, HBD 3, PSA 152.87, QED 0.68
Compound (SMILES): N#Cc1cc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: JHDGNNDSLXHJLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.48, ALogP 3.29, HBA 6, HBD 2, PSA 99.61, QED 0.62
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: ASOLNTMGQZACMS-UWDQQESISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): Cc1[nH]c2cc(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)ccc2c1C
InChIKey: QJHXQMJXEVMHTH-IBGGVINMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.67, ALogP 6.56, HBA 2, HBD 3, PSA 60.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc2nc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: ABUUFHZOOKCABN-AWRGLXIESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JDNGVGOBOUSEST-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.61, ALogP 5.94, HBA 2, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): C=CCOC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: MSISPEBICFKKPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.52, ALogP 3.04, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): C#CC(C)OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: LDTPOAHLLNVMEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 476.53, ALogP 2.87, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): C#CC(OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O)c1ccccc1
InChIKey: JQSPJEYNFDJKEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 538.6, ALogP 4.23, HBA 9, HBD 1, PSA 102.88, QED 0.22
Compound (SMILES): C#CCOC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: NCGKDKZEZJPTFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 462.51, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Br)=CC3=O)c2cc1OC
InChIKey: CDLUSJWWTUNIIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.25, ALogP 2.39, HBA 8, HBD 1, PSA 99.64, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCCOc4ccccc4)=CC3=O)c2cc1OC
InChIKey: GUIGOOUYNPWPAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 491.5, ALogP 3.09, HBA 10, HBD 1, PSA 118.1, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCC4)=CC3=O)c2cc1OC
InChIKey: MEDSDHSCNNERBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 371.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.46, ALogP 2.09, HBA 9, HBD 1, PSA 102.88, QED 0.5
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(Cl)C3=O)c2cc1OC
InChIKey: WHQDAZFMZBLNIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 424.24, ALogP 2.8, HBA 8, HBD 1, PSA 99.64, QED 0.54
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC)C3=O)c2cc1OC
InChIKey: ZPQFVNJMOYPCRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=C(Cl)C3=O)c2cc1OC
InChIKey: JQAODSUHMJNWJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 513.91, ALogP 3.92, HBA 9, HBD 1, PSA 108.87, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)c4ccccc4)=CC3=O)c2cc1OC
InChIKey: NFCSIRISBGUOEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.49, ALogP 3.13, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1OC
InChIKey: NNSKLWXTYRGLMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 240.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.38, ALogP 1.64, HBA 9, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OC(CF)CF)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FTDHOACXVYZSHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 502.52, ALogP 3.01, HBA 9, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(Cl)C(=O)C=C(OC)C3=O)c2cc1OC
InChIKey: JVRMXBOPZGDBHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(Sc4ccccn4)C(=O)C=C(OC)C3=O)c2cc1OC
InChIKey: MHKXBSYNIMEEBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.53, ALogP 3.16, HBA 11, HBD 1, PSA 121.76, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C=C(Br)C3=O)c2cc1OC
InChIKey: PDTJKGYDMHCNAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.25, ALogP 2.39, HBA 8, HBD 1, PSA 99.64, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(SC)=CC3=O)c2cc1OC
InChIKey: DANRECYHPDNQGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.44, ALogP 2.36, HBA 9, HBD 1, PSA 99.64, QED 0.53
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CC4C)=CC3=O)c2cc1OC
InChIKey: SPCUFVISUKIZCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 540.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.43, ALogP 1.7, HBA 9, HBD 1, PSA 102.65, QED 0.4
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC(C)C)C3=O)c2cc1OC
InChIKey: FHZXILCASHGGMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.88, ALogP 2.99, HBA 9, HBD 1, PSA 108.87, QED 0.46
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(C)=CC3=O)c2cc1OC
InChIKey: GONGGAYDDCYQDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.38, ALogP 2.06, HBA 8, HBD 1, PSA 99.64, QED 0.58
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(OC)C3=O)c2cc1OC
InChIKey: UFGDSZDVVFEFRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 415.4, ALogP 1.62, HBA 10, HBD 1, PSA 118.1, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCC(F)F)=CC3=O)c2cc1OC
InChIKey: GPGNMTNUZNOGIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.38, ALogP 2.28, HBA 9, HBD 1, PSA 108.87, QED 0.44
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: SACPCUARWZUCEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.58, ALogP 4.05, HBA 9, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC
InChIKey: UFFGQPGLKMFARD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 485.5, ALogP 3.06, HBA 9, HBD 1, PSA 108.87, QED 0.28
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(NCC(C)O)=CC3=O)c2cc1OC
InChIKey: ODJNODGKWIQINP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 0.97, HBA 10, HBD 3, PSA 131.9, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CC(C)OC4=O)=CC3=O)c2cc1OC
InChIKey: WJHGKFUOCDSBSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 454.44, ALogP 1.84, HBA 10, HBD 1, PSA 129.18, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4c(F)c(F)c(F)c(F)c4F)=CC3=O)c2cc1OC
InChIKey: CNLGABCWYGEKHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 551.42, ALogP 3.91, HBA 9, HBD 1, PSA 108.87, QED 0.13
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4c(F)c(F)c(F)c(F)c4F)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: QAPXBZUQMGEAQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 604.53, ALogP 4.75, HBA 9, HBD 1, PSA 102.88, QED 0.11
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: UHVIRIZFQYNLSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.6, ALogP 3.9, HBA 9, HBD 1, PSA 102.88, QED 0.23
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UDIFASWVFVVHEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 514.58, ALogP 3.91, HBA 9, HBD 1, PSA 102.88, QED 0.43
Compound (SMILES): CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: UFLFYKRXLZELNB-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 601.69, ALogP 1.72, HBA 7, HBD 3, PSA 170.8, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N2CCC(C(=O)NCCN)CC2)c1
InChIKey: ONGKRKOCNOAMPQ-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 630.73, ALogP 0.95, HBA 8, HBD 5, PSA 205.61, QED 0.13
Compound (SMILES): N=C(N)NCCNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ASERQAPACCCWLA-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 672.77, ALogP 0.47, HBA 8, HBD 7, PSA 241.49, QED 0.07
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: BFGMZJACHSZEKY-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 658.74, ALogP 0.18, HBA 8, HBD 6, PSA 232.7, QED 0.1
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O
InChIKey: LVPYBOBVOZCRRB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 626.66, ALogP 4.91, HBA 12, HBD 7, PSA 226.96, QED 0.14
Compound (SMILES): CCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O
InChIKey: IDNSKTMYRFNECX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 418.44, ALogP 3.41, HBA 8, HBD 4, PSA 149.2, QED 0.5
Compound (SMILES): CCCC(=O)C1=C(O)C(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O
InChIKey: WCDZUAZGORFSEZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.44, ALogP 3.41, HBA 8, HBD 4, PSA 149.2, QED 0.48
Compound (SMILES): CCCC(=O)C1=C(O)C(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O
InChIKey: HJYKGLXKSXYGPR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 432.47, ALogP 3.8, HBA 8, HBD 4, PSA 149.2, QED 0.44
Compound (SMILES): CCCC(=O)C1=C(O)CC(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O
InChIKey: RSVGVOAIGIZRSG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 404.42, ALogP 3.16, HBA 8, HBD 4, PSA 149.2, QED 0.49
Compound (SMILES): CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O
InChIKey: FMNRNKYPJCPOQN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 446.5, ALogP 4.19, HBA 8, HBD 4, PSA 149.2, QED 0.43
Compound (SMILES): CCCC(=O)C1=C(OC)C(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)C1=O
InChIKey: UBODUOFSDMCSBE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 460.52, ALogP 4.28, HBA 8, HBD 3, PSA 138.2, QED 0.43
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NWVIJGJBIZKNKJ-AQDRWCEOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.81, ALogP 4.84, HBA 4, HBD 6, PSA 152.42, QED 0.13
Compound (SMILES): CN(C)CCc1cn2c3c(cccc13)-c1ccccc1S2(=O)=O
InChIKey: JAKCDHLMZYRIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.42, ALogP 2.96, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc3[nH]c(=O)c4ccccc4c3c2)cc1
InChIKey: LQGUCLYZVLTCBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 440.51, ALogP 5.63, HBA 4, HBD 1, PSA 83.68, QED 0.36
Compound (SMILES): CCC1CCc2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2N1
InChIKey: ULQSKZMHFWEHRP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.29, ALogP 3.68, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UXSCCRZIYGFAND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.25, ALogP 3.37, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: JBCMJMNWLFZJNV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 228.17, ALogP 2.13, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: VAHVDMYRASESOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 242.2, ALogP 2.59, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: IRACJWZGMABLEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 256.23, ALogP 2.98, HBA 2, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): CCCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: VLVUWTKDJXUVPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 284.28, ALogP 3.76, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CC(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: FRLQASMEECZSGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 270.25, ALogP 3.37, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CC(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: HDNJQRIIQKICLX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 284.28, ALogP 3.61, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CC(C)(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UBJBAPMJTKUACQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 298.31, ALogP 4, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: RHOGPSSOKUGEQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 298.31, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.89
Compound (SMILES): C=CC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: JGCAPFPVSHXPRA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 296.29, ALogP 3.92, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCC3)cc2[nH]1
InChIKey: SJSFYKYZRMUKMQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 282.26, ALogP 3.51, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCCC3)cc2[nH]1
InChIKey: VEZDQMYLNFTOLW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 296.29, ALogP 3.9, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCCCC3)cc2[nH]1
InChIKey: JFHYFIYBILOOPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.32, ALogP 4.29, HBA 2, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)F)cc2[nH]1
InChIKey: CCHQAGTYRRITNM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.2, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)C(F)(F)F)cc2[nH]1
InChIKey: CCLXBKICDYKGFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.2, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccccc3)cc2[nH]1
InChIKey: APNBSJGIIWSWOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 318.3, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CN(C)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: LTZFVJNRFOTCIK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 256.23, ALogP 2.61, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UILFNGMMUOMMAP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 284.28, ALogP 3.39, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: IFKQXZGNHOOIJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.25, ALogP 3.94, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: FGBGPAILFPJZLS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.28, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: LOYHBAJWDJGLOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 242.2, ALogP 2.44, HBA 2, HBD 2, PSA 58.88, QED 0.7
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: ZBIQQSQATQLTTL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 256.23, ALogP 2.69, HBA 2, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: JNKRRWINMVLNQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.25, ALogP 3.08, HBA 2, HBD 2, PSA 58.88, QED 0.82
Compound (SMILES): CCC(C)c1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: YUWKVMXGTKIENL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.28, ALogP 3.64, HBA 2, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): CCCNc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1C
InChIKey: XLXZGQVKUMULTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 284.28, ALogP 3.68, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(C)C
InChIKey: BVPWKGIVOGQANB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.31, ALogP 3.92, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NC
InChIKey: HEUJRMIWVSOJBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.25, ALogP 3.15, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(F)(F)F
InChIKey: AHDSMLCEPLKIHZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.25, ALogP 4.08, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)F)cc2o1
InChIKey: XJYBQBBQQUVJCX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.18, ALogP 3.79, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1
InChIKey: KQGLDCQFYQPCJU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.2, ALogP 4.74, HBA 3, HBD 0, PSA 33.45, QED 0.56
Compound (SMILES): CCNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: UJYRQBRFTFDTGJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.23, ALogP 2.98, HBA 2, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)F)ccc2[nH]1
InChIKey: WNKGHTGPMSPRMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 310.2, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)C(F)(F)F)ccc2[nH]1
InChIKey: MQBLULJCBDOPJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 360.2, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NC3CCCC3)ccc2[nH]1
InChIKey: WUSYUUHWBCIJBB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.29, ALogP 3.9, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CC(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: VFFJPBUBVNBBPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 284.28, ALogP 3.61, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CC(C)(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: BRPRLTSTIZDZNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.31, ALogP 4, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): COC(=O)c1cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: LRNQMJMQDHLFIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.55, ALogP 3.48, HBA 10, HBD 0, PSA 114.66, QED 0.41
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC
InChIKey: PVMUKOHTJHGTAB-DJKKODMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 510.62, ALogP 4.2, HBA 10, HBD 0, PSA 105.43, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cc2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc(Cc2ccccc2)c1O
InChIKey: BIFGIRDZFXPUKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.51, ALogP 5.27, HBA 4, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c(-c3ccco3)c2)cc(-c2ccco2)c1O
InChIKey: WGSBOMRSYORGJT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.37, ALogP 4.61, HBA 6, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21
InChIKey: IEEIKXULGHBDHP-GKVSMKOHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.53, ALogP 4.25, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
InChIKey: IEEIKXULGHBDHP-SSOJOUAXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.53, ALogP 4.25, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
InChIKey: UXFUUSSXWKKNGT-HFJWLAOPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 440.55, ALogP 3.98, HBA 5, HBD 1, PSA 82.59, QED 0.65
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3ccccc3)CC(F)(F)F)ccc2[nH]1
InChIKey: DRVXSNXOOFHJDO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.32, ALogP 5.12, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1
InChIKey: KQHQCOMIOSNTPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.35, ALogP 5.18, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: QTWPMOHCXRHUPV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.29, ALogP 3.48, HBA 4, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): O=C(N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: IHNWDWNUQKPNJK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.2, ALogP 4, HBA 2, HBD 1, PSA 53.17, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3ccoc3)CC(F)(F)F)ccc2[nH]1
InChIKey: RNBQBDGECRYMCQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 390.28, ALogP 4.71, HBA 3, HBD 1, PSA 49.24, QED 0.66
Compound (SMILES): CC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RRJOVWZDHOLHCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.29, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.82
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1F)O2)C(C)=CC(C)(C)N3
InChIKey: MPVGXDFFAWVSJS-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.49, ALogP 6.7, HBA 4, HBD 2, PSA 50.72, QED 0.48
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1Cl)O2)C(C)=CC(C)(C)N3
InChIKey: HMMVFRHRYDHPGJ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.95, ALogP 7.22, HBA 4, HBD 2, PSA 50.72, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1C)O2)C(C)=CC(C)(C)N3
InChIKey: ZQEWPYDDJWJFGN-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1-c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: CHFIJDHNUPEFNJ-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31