lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: HWNUEXICYPJHRL-UXBLZVDNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 572.36, ALogP 6.84, HBA 3, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc4c(ccc5ccccc54)[nH]3)c(Cl)c2)CC1
InChIKey: SKQKGGHCXLOMFJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.97, ALogP 5.05, HBA 4, HBD 1, PSA 44.39, QED 0.43
Compound (SMILES): CN(C)C1CCN(CCCOc2ccc(-c3nc4cc(C(C)(C)C)ccc4[nH]3)cc2Cl)C1
InChIKey: AADBANJKFIORNE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.05, ALogP 5.59, HBA 4, HBD 1, PSA 44.39, QED 0.47
Compound (SMILES): c1ccc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)cc1
InChIKey: PRNXBLOZTIGXJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.53, ALogP 6.36, HBA 2, HBD 2, PSA 47.71, QED 0.36
Compound (SMILES): OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIKey: FNWHPLLNMLOZTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 427.51, ALogP 3.97, HBA 5, HBD 4, PSA 109.51, QED 0.34
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1cc2cc[nH]c2cc1F
InChIKey: KZUUHEYLHMFLNQ-CGOBSMCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.28, ALogP 2.45, HBA 6, HBD 2, PSA 98.41, QED 0.57
Compound (SMILES): CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: XDKPDBZFOGBUBU-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.34, ALogP 3.15, HBA 6, HBD 2, PSA 98.41, QED 0.55
Compound (SMILES): CCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: XPYPXGAGPAWNEW-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.36, ALogP 3.54, HBA 6, HBD 2, PSA 98.41, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: AQLDZPVMATXBPG-UXBLZVDNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 605.92, ALogP 7.21, HBA 3, HBD 2, PSA 64.68, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: HWBDUMFRVQEBPH-PKNBQFBNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.92, ALogP 6.19, HBA 3, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CN1CCCN(CCCOc2ccc(-c3nc4cc(C(C)(C)C)ccc4[nH]3)cc2Cl)CC1
InChIKey: LNGZQOILOUVGME-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.05, ALogP 5.59, HBA 4, HBD 1, PSA 44.39, QED 0.49
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc4cc(C(C)(C)C)ccc4[nH]3)cc2Cl)CC1
InChIKey: HOGIQAJOASEATP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.02, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.54
Compound (SMILES): OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIKey: DABXYMYBOCROGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 445.5, ALogP 3.92, HBA 5, HBD 4, PSA 109.51, QED 0.33
Compound (SMILES): NCc1nn[nH]c1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1
InChIKey: PTTHTNNSSNKMSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 444.52, ALogP 3.89, HBA 5, HBD 4, PSA 115.3, QED 0.33
Compound (SMILES): CCCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: YCUWWVCIAJSIKD-NUGSKGIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.39, ALogP 3.93, HBA 6, HBD 2, PSA 98.41, QED 0.38
Compound (SMILES): C=CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: FXBNWAKVMJGXJE-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.35, ALogP 3.32, HBA 6, HBD 2, PSA 98.41, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: ZMTFMZBIOIFBMT-WUXMJOGZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 537.92, ALogP 6.19, HBA 3, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: GRSYDSUIMCPQLM-ZRDIBKRKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 533.5, ALogP 5.54, HBA 4, HBD 2, PSA 73.91, QED 0.31
Compound (SMILES): Cc1cc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)ccc1OCCCN1CCN(C)CC1
InChIKey: BUXJCSKEQCGFQR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.6, ALogP 4.85, HBA 4, HBD 1, PSA 44.39, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)nc2c1C
InChIKey: RPIXQBZODSVPPC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.99, ALogP 4.91, HBA 4, HBD 1, PSA 44.39, QED 0.57
Compound (SMILES): COc1cc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O
InChIKey: CDMSQHCJYCHHAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.56, ALogP 6.08, HBA 4, HBD 3, PSA 77.17, QED 0.3
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C(=O)N2CCOCC2)CC1
InChIKey: NQRXPRNMOSAAAR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.56, ALogP 1.1, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C#CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: YPBYJHBNWKCCFK-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.33, ALogP 2.76, HBA 6, HBD 2, PSA 98.41, QED 0.32
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCC3CCCCC3)ccc2[nH]1
InChIKey: HCPZISVZYWKEQP-NSKAYECMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.45, ALogP 4.71, HBA 6, HBD 2, PSA 98.41, QED 0.46
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)C[C@@]21C
InChIKey: AYRNVJILBDPLJZ-FMHBTXFXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.66, ALogP 7.02, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Cc1cc(C)c2nc(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)[nH]c2c1
InChIKey: JMQRDCNEFGNPAL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.99, ALogP 4.91, HBA 4, HBD 1, PSA 44.39, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCN(C)CC2)CC1
InChIKey: IHTVPUDBDMBUOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.5, ALogP 2.32, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: GPFNZNJLDRMIKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.56, ALogP 2, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: NTWJEOHBQZOSKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCc3ccccc3)ccc2[nH]1
InChIKey: LHZCMGVBUHSXIE-NSKAYECMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.41, ALogP 4.33, HBA 6, HBD 2, PSA 98.41, QED 0.38
Compound (SMILES): CNCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: FGKMGSXGLYSCIG-LIMNOBDPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.38, ALogP 2.35, HBA 7, HBD 3, PSA 110.44, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)N2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: VOVWYRPVUVLZTL-UKTHLTGXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 517.5, ALogP 5.84, HBA 3, HBD 2, PSA 64.68, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: QESJLHYYEYPTPW-QHHAFSJGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 516.26, ALogP 5.28, HBA 3, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1
InChIKey: OYCDBPDBBWJMOB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.48, ALogP 2.7, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CC(N)C2)CC1
InChIKey: JUGUPJDSDFGYPE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.44, ALogP 1.71, HBA 5, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(C(=O)N2CCOCC2)CC1
InChIKey: ITNUUPJRBUDGBH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2C(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: HJGGQPDQPZCYCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN(C)C)ccc2[nH]1
InChIKey: DNDRALHDYQVCAG-NUGSKGIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.4, ALogP 2.69, HBA 7, HBD 2, PSA 101.65, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCCC3)ccc2[nH]1
InChIKey: MZTHJVRBJXDKKL-OPEKNORGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.44, ALogP 3.23, HBA 7, HBD 2, PSA 101.65, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SXZZGWVRGDHTET-XVNBXDOJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 530.28, ALogP 5.67, HBA 3, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Oc4ccccc4)cc3)C[C@@]21C
InChIKey: ILYNYASOCAZUNY-LNAXGRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.63, ALogP 7.13, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: FQNRAIQUCSDYQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.45, ALogP 2.4, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)CC)(C(=O)N2CCOCC2)CC1
InChIKey: NSEVOTMLGZQAFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.52, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RBKFSOLEBKDLKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 2, PSA 152.78, QED 0.3
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCOCC3)ccc2[nH]1
InChIKey: QZTBTAQOCQKRRB-OPEKNORGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.44, ALogP 2.46, HBA 8, HBD 2, PSA 110.88, QED 0.35
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN(C)C)ccc2[nH]1
InChIKey: BKDLAIFMKAORSS-YSURURNPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.43, ALogP 3.08, HBA 7, HBD 2, PSA 101.65, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: KWZAQGRWAMWUDN-XBXARRHUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 544.31, ALogP 6.06, HBA 3, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(O)c(C)c3)C[C@@]21C
InChIKey: ZEBLZCMTSQOFIG-DWFKVPPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.56, ALogP 5.35, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)C2CC2)(C(=O)N2CCOCC2)CC1
InChIKey: ZOZXAAGULHVAOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.53, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4cc(-c5nnn[nH]5)ccc34)cc2c1
InChIKey: DYNFZWUFHJDQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 301.31, ALogP 2.89, HBA 4, HBD 3, PSA 98.93, QED 0.47
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: PZJOQCRQBQNZOO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 552.54, ALogP 4.58, HBA 9, HBD 2, PSA 152.78, QED 0.21
Compound (SMILES): COCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: PENVSKZDUMTOCG-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.36, ALogP 2.78, HBA 7, HBD 2, PSA 107.64, QED 0.38
Compound (SMILES): COCCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: YSMSWYULVKNYGX-NUGSKGIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.39, ALogP 3.17, HBA 7, HBD 2, PSA 107.64, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: BTFGNGJNZBBAMN-WEVVVXLNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 557.35, ALogP 6.95, HBA 3, HBD 2, PSA 61.44, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: BZFQFRBZDAJNFS-UXBLZVDNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 572.36, ALogP 6.84, HBA 3, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1
InChIKey: CRORYKZRUAIGSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.5, ALogP 2.56, HBA 6, HBD 3, PSA 122.48, QED 0.39
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1
InChIKey: PHMSPIZKLQNZQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chek1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.47, ALogP 3.25, HBA 4, HBD 2, PSA 91.81, QED 0.55
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: JFTXMXVXCKLYHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 2, PSA 152.78, QED 0.3
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/O)ccc2[nH]1
InChIKey: SIALLQRYFKSGBD-PTXOJBNSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 301.28, ALogP 2.59, HBA 6, HBD 3, PSA 109.41, QED 0.39
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCO)ccc2[nH]1
InChIKey: PMSUAYIHWVITQX-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 345.33, ALogP 2.12, HBA 7, HBD 3, PSA 118.64, QED 0.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(C)c3)C[C@@]21C
InChIKey: CXHCCXWTWCTAPK-DQFOBABISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.59, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCN1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: INTBGFGWYLBGEH-XVNBXDOJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa in presence of glucose
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.28, ALogP 5.67, HBA 3, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCc1nc(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c[nH]1
InChIKey: NPLPHZCUFCKWRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.88, ALogP 5.54, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): Cc1ncn(C)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: XEYFSZGPBQGJNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.88, ALogP 5.3, HBA 6, HBD 2, PSA 78.56, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YHHWKECJJOALHQ-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.48, ALogP 2.79, HBA 5, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(NCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ALLXQJZPPUMVTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.86, ALogP 6.25, HBA 4, HBD 2, PSA 60.74, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(CCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: JNYUZBIDWMZOBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.87, ALogP 6.43, HBA 3, HBD 1, PSA 48.71, QED 0.42
Compound (SMILES): Cc1ncn(CCN2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: LAIZZARYEKDANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.01, ALogP 5.09, HBA 8, HBD 2, PSA 91.03, QED 0.33
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YHHWKECJJOALHQ-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.48, ALogP 2.79, HBA 5, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(Nc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NAGTZOVLEWQVMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.83, ALogP 6.39, HBA 4, HBD 2, PSA 60.74, QED 0.43
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: PONDILIRNRQAGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.84, ALogP 5.89, HBA 4, HBD 2, PSA 77.81, QED 0.43
Compound (SMILES): Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1CCN1CCOCC1
InChIKey: AYWJSJSELYMYNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.01, ALogP 5.09, HBA 8, HBD 2, PSA 91.03, QED 0.33
Compound (SMILES): Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1c[nH]cn1
InChIKey: IHRBPFUYZZUMLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.85, ALogP 5.29, HBA 5, HBD 3, PSA 89.42, QED 0.42
Compound (SMILES): N#Cc1cnc2ccc(NS(=O)(=O)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: JOTYJHPYNCTWBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.9, ALogP 5.44, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): CC(Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1
InChIKey: NCNDFNZUYLAINW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.88, ALogP 6.21, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): CC(C)Oc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1c[nH]cn1
InChIKey: FZNUBZZLFQHEEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.91, ALogP 5.76, HBA 6, HBD 3, PSA 98.65, QED 0.33
Compound (SMILES): N#Cc1cnc2cc(OC(F)(F)F)c(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MNDBELVMDYVKLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.82, ALogP 5.88, HBA 6, HBD 3, PSA 98.65, QED 0.3
Compound (SMILES): O=C(NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(C(=O)O)C(=O)O)c1ccc(Cl)cc1
InChIKey: OPZOAJQWACPFCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma
Measurement: Kd = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 492.92, ALogP 4.28, HBA 4, HBD 4, PSA 128.72, QED 0.26
Compound (SMILES): N#Cc1cccc(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: HZNSZIVKTHVWQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.87, ALogP 6.13, HBA 5, HBD 2, PSA 84.53, QED 0.4
Compound (SMILES): N#Cc1cnc2ccc(NCc3cccc(N)c3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: JYHWHJFSRNAZIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.88, ALogP 5.84, HBA 5, HBD 3, PSA 86.76, QED 0.36
Compound (SMILES): N#Cc1cnc2cc(OCCCN3CCOCC3)c(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FCBPMQZZBISZTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.01, ALogP 5.08, HBA 8, HBD 3, PSA 111.12, QED 0.24
Compound (SMILES): Cc1nc2ccc(NCc3c[nH]cn3)cc2c(Nc2ccc(F)c(Cl)c2)c1C#N
InChIKey: AIIFXIIIFDPLGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 406.85, ALogP 5.29, HBA 5, HBD 3, PSA 89.42, QED 0.42
Compound (SMILES): O=C(NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: XKLQDWYXBTYWLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma
Measurement: Kd = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.91, ALogP 4.83, HBA 3, HBD 3, PSA 91.42, QED 0.36
Compound (SMILES): N#Cc1cnc2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YEDYIUQAVVSFRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.94, ALogP 4.9, HBA 6, HBD 3, PSA 120.9, QED 0.36
Compound (SMILES): N#Cc1c(O)nc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KBAQVTZCCGAGHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.82, ALogP 4.68, HBA 6, HBD 4, PSA 109.65, QED 0.38
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: HKQZJTMBURTLFB-OPKBHZIBSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat recombinant NTPDase1 expressed in CHO cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): N#Cc1cnc2ccc(NCc3ccco3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONSPZMHLRAYQTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.82, ALogP 5.85, HBA 5, HBD 2, PSA 73.88, QED 0.45
Compound (SMILES): N#Cc1cnc2ccc(NCc3nccs3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MQDSUQQVRVQHSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.88, ALogP 5.71, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): CCSc1nc(N)nc(-c2ccccc2)n1
InChIKey: UMHVGNHYSDRNNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 232.31, ALogP 2.23, HBA 5, HBD 1, PSA 64.69, QED 0.82
Compound (SMILES): COc1ccc(-c2cccc(-c3nc(N)nc(SC)n3)c2)cn1
InChIKey: ZEZVHWWBCFDUHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.4, ALogP 2.91, HBA 7, HBD 1, PSA 86.81, QED 0.74
Compound (SMILES): CSc1nc(N)nc(-c2cccc(-c3ccc4[nH]ccc4c3)c2)n1
InChIKey: LXETVWABBHSXHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): N#Cc1cnc2ccc(NCc3cc[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: CMLPPPWSDQLMBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 392.83, ALogP 4.98, HBA 5, HBD 3, PSA 89.42, QED 0.45
Compound (SMILES): N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HFOOHVUKODGHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.82, ALogP 4.98, HBA 5, HBD 3, PSA 89.42, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N
InChIKey: BEDLZHWQNOIFFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 289.31, ALogP 4.01, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1N
InChIKey: DOTFDSKMEYTLRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.77, ALogP 4.52, HBA 3, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1N
InChIKey: QPYANFLUOHWHOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 253.28, ALogP 3.22, HBA 3, HBD 1, PSA 62.7, QED 0.89
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21
InChIKey: JVBCTBWKMWXQQO-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 540.48, ALogP 5.07, HBA 10, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1
InChIKey: ADSZRHDJWBZORK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 285.35, ALogP 4.18, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: WQBPXJSWOBGZJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.35, ALogP 3.29, HBA 6, HBD 3, PSA 112.39, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N
InChIKey: DTFPADSQKJTDTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.77, ALogP 4.52, HBA 3, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): N#Cc1cnc2ccc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HNDXAKQDIXACOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.85, ALogP 4.89, HBA 5, HBD 2, PSA 87.68, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2cccnc2)nc1N
InChIKey: GYJDRNKSYOJANZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.2, ALogP 4.57, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: IWPRRVSKUNQSTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.37, ALogP 3.68, HBA 6, HBD 3, PSA 112.39, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2Cl)nc1N
InChIKey: PPNTZGRFYNKJDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.21, ALogP 5.18, HBA 3, HBD 1, PSA 62.7, QED 0.7
Compound (SMILES): N#Cc1cnc2ccc(NCC3CCCO3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ZMRAQUWHRWESKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.85, ALogP 5.23, HBA 5, HBD 2, PSA 69.97, QED 0.62
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2
InChIKey: ODNMTXWVAZKNSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 253.28, ALogP 2.83, HBA 3, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: SVNVSTDRFRAKND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Fc1ccc(CNc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: PQDOHPTXMGWBDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.34, ALogP 4.98, HBA 4, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIKey: YNHJECZULSZAQK-LWQDQPMZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.75, ALogP 11.32, HBA 2, HBD 2, PSA 57.36, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: HHDUMDVQUCBCEY-LWQDQPMZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 790.79, ALogP 10.12, HBA 6, HBD 6, PSA 206.56, QED 0.09
Compound (SMILES): N#Cc1cnc2cnc(NCc3ccccn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: SPESZCBBGDUXEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.84, ALogP 5.04, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): N#Cc1cnc2ccc(NCc3ccccn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BEYSNYOQAFDZBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.85, ALogP 5.65, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1
InChIKey: MZTFCUSRGDDALU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZXRJQUVTVUVZRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.76, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(NCC3CCCN3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ACEZAXFMHZDHJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.87, ALogP 4.81, HBA 5, HBD 3, PSA 72.77, QED 0.58
Compound (SMILES): N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: SMVPOWYTXTZCMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.9, ALogP 4.39, HBA 6, HBD 2, PSA 73.21, QED 0.61
Compound (SMILES): CCN1CCC[C@H]1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FVKSRWYJQXCQTC-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.92, ALogP 5.54, HBA 5, HBD 2, PSA 63.98, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(Cl)c2F)(C(=O)N2CCOCC2)CC1
InChIKey: YUFQMZCSIOBQBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 507.99, ALogP 2.03, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: YCYMPOZYBIQGNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CN(c1ccc(F)c(Cl)c1)c1c(C#N)cnc2ccc(NCCN3CCOCC3)cc12
InChIKey: WRIDXMIWUUFSOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 439.92, ALogP 4.41, HBA 6, HBD 1, PSA 64.42, QED 0.61
Compound (SMILES): CCN1CCC[C@@H]1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FVKSRWYJQXCQTC-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.92, ALogP 5.54, HBA 5, HBD 2, PSA 63.98, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: XNFMTXLXXPJFKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 524.44, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(C(=O)N2CCOCC2)CC1
InChIKey: WKLZKJYSZDDISC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 473.54, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Oc1ccc(F)c(Cl)c1
InChIKey: YZVMGHDYPOFPBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.88, ALogP 4.44, HBA 6, HBD 1, PSA 70.41, QED 0.63
Compound (SMILES): N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Sc1ccc(F)c(Cl)c1
InChIKey: XANONFHPKVXODH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.95, ALogP 4.79, HBA 6, HBD 1, PSA 61.18, QED 0.59