lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2ccc(C(=N)N)cc2)cc1
InChIKey: OFQYYYRYCNNGCB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.31, ALogP 2.56, HBA 3, HBD 2, PSA 68.33, QED 0.64
Compound (SMILES): N=C(N)c1ccc(COc2ccc(N)cc2)cc1
InChIKey: OBYZIOPZMHWDOG-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 241.29, ALogP 2.13, HBA 3, HBD 3, PSA 85.12, QED 0.44
Compound (SMILES): N=C(N)c1ccc(COc2cccc([N+](=O)[O-])c2)cc1
InChIKey: HHRWMZRAHROGQS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1cccc(COc2cccc([N+](=O)[O-])c2)c1
InChIKey: PQYDUHWCHSQLDO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1ccc(COc2ccc(C(=N)N)cc2)cc1
InChIKey: WQQIZUPFPXCESO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.32, ALogP 1.83, HBA 3, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(F)cc3)nn12
InChIKey: VLIGWTGFPVGKQP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 22430 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.28, ALogP 1.21, HBA 5, HBD 2, PSA 78.84, QED 0.69
Compound (SMILES): Cc1ccc(Cc2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: YNEOZYINWNWKRR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.32, ALogP 1.37, HBA 5, HBD 2, PSA 78.84, QED 0.69
Compound (SMILES): COc1ccc(Cc2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: NJJVBBOMQUYOAK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 33950 nM (pChEMBL 4.46999979019165)
Descriptors: MW 289.32, ALogP 1.07, HBA 6, HBD 2, PSA 88.07, QED 0.7
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(O)cc3)nn12
InChIKey: PNPKVBFAKFMZAE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 33780 nM (pChEMBL 4.46999979019165)
Descriptors: MW 275.29, ALogP 0.77, HBA 6, HBD 3, PSA 99.07, QED 0.6
Compound (SMILES): N#Cc1ccc(Cc2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: JALCUHMFACZKRJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 64330 nM (pChEMBL 4.190000057220459)
Descriptors: MW 284.3, ALogP 0.94, HBA 6, HBD 2, PSA 102.63, QED 0.68
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(Cl)c(Cl)c3)nn12
InChIKey: NDFXXVAZVMLCPA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Mixed inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 19570 nM (pChEMBL 4.710000038146973)
Descriptors: MW 328.18, ALogP 2.37, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(C(c3ccccc3)c3ccccc3)nn12
InChIKey: ZBOGJPSBCYYCDM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 335.39, ALogP 2.66, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)c1
InChIKey: XNCBGRWLRPTELM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 34420 nM (pChEMBL 4.460000038146973)
Descriptors: MW 259.29, ALogP 1.45, HBA 5, HBD 2, PSA 78.84, QED 0.65
Compound (SMILES): COc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)c1
InChIKey: YNFVOLASYXBTNV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 23180 nM (pChEMBL 4.630000114440918)
Descriptors: MW 275.29, ALogP 1.15, HBA 6, HBD 2, PSA 88.07, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)c1
InChIKey: CLWXMHATFVFYDB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 48540 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.28, ALogP 1.01, HBA 6, HBD 2, PSA 102.63, QED 0.64
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIKey: SSZHZYWOHSQKEJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 36560 nM (pChEMBL 4.440000057220459)
Descriptors: MW 290.26, ALogP 1.05, HBA 7, HBD 2, PSA 121.98, QED 0.41
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: CWFWFTSEVWVAFP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 22680 nM (pChEMBL 4.639999866485596)
Descriptors: MW 313.26, ALogP 2.16, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: HWCMJJXORZADQY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 25980 nM (pChEMBL 4.579999923706055)
Descriptors: MW 279.71, ALogP 1.8, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Br)cc3)nn12
InChIKey: WDKXVHBRZIUUIK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.16, ALogP 1.9, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(F)cc3)nn12
InChIKey: QZQQMTXQPSHJSJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 32210 nM (pChEMBL 4.489999771118164)
Descriptors: MW 263.26, ALogP 1.28, HBA 5, HBD 2, PSA 78.84, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: CJAVKDVHYMNGEN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 31580 nM (pChEMBL 4.5)
Descriptors: MW 259.29, ALogP 1.45, HBA 5, HBD 2, PSA 78.84, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: IVRIGWGICGXUOT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 21910 nM (pChEMBL 4.659999847412109)
Descriptors: MW 275.29, ALogP 1.15, HBA 6, HBD 2, PSA 88.07, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: IONPGRLTJYTHML-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 33060 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.28, ALogP 1.01, HBA 6, HBD 2, PSA 102.63, QED 0.64
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: HEEUTQZCYUHGBE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Mixed inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.16, ALogP 2.45, HBA 5, HBD 2, PSA 78.84, QED 0.68
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccc(F)c(F)c3)nn12
InChIKey: PRSZSKLAAYKVIY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 281.25, ALogP 1.42, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)ccc1Br
InChIKey: KVEUPOJZRTUXSE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 338.19, ALogP 2.21, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(C(F)(F)F)cc3)nn12
InChIKey: LJGZJDXOSAPGNP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 2.08, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(Cl)cc3)nn12
InChIKey: OFLFOLSZBWTZCZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.74, ALogP 1.72, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccc(Br)cc3)nn12
InChIKey: VGPRILZOKBJOLU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 338.19, ALogP 1.83, HBA 5, HBD 2, PSA 78.84, QED 0.7
Compound (SMILES): O=c1[nH]c(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: CQASTMMDETUAJI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.2, ALogP -0.23, HBA 5, HBD 2, PSA 95.91, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n2nc(Cc3ccccc3)nc2[nH]1
InChIKey: PCYOLXSEEPZFSV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.23, ALogP -0.3, HBA 5, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)nn12
InChIKey: ZUGSKXIMHDCKSS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 39560 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.27, ALogP 1.14, HBA 5, HBD 2, PSA 78.84, QED 0.63
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(Cc3ccccc3)nn12
InChIKey: FVUVAPGRJQGQFW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 43320 nM (pChEMBL 4.360000133514404)
Descriptors: MW 259.29, ALogP 1.07, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3cccc([N+](=O)[O-])c3)nn12
InChIKey: POVHMYQZMKYUGD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.26, ALogP 1.05, HBA 7, HBD 2, PSA 121.98, QED 0.41
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: KKVCXVYSMIUBCE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 22140 nM (pChEMBL 4.659999847412109)
Descriptors: MW 313.26, ALogP 2.16, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3cccc(Cl)c3)nn12
InChIKey: IKKBAXMPZAEYKQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 30290 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.71, ALogP 1.8, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3cccc(Br)c3)nn12
InChIKey: WZNDDGHEACATNG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 31780 nM (pChEMBL 4.5)
Descriptors: MW 324.16, ALogP 1.9, HBA 5, HBD 2, PSA 78.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2nc(-c3cccc(F)c3)nn12
InChIKey: JMDHCQAZAKQFRG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry
Measurement: IC50 = 48240 nM (pChEMBL 4.320000171661377)
Descriptors: MW 263.26, ALogP 1.28, HBA 5, HBD 2, PSA 78.84, QED 0.65
Compound (SMILES): Oc1cc(O)c2c(c1)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)Oc1c(O)cc(cc1O)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)O2
InChIKey: QGYSNOUOCKPDTD-KNPOPJAVSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Inhibition of recombinant Staphylococcus aureus FtsZ GTPase activity expressed in Escherichia coli BL21 (DE3) assessed as production of inorganic phosphate after 20 mins by malachite green-phosphomolybdate colorimetric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 678.35, ALogP 8.94, HBA 8, HBD 6, PSA 139.84, QED 0.11
Compound (SMILES): COc1cc(C/C=C(/Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl
InChIKey: MKTUZAYNCRKLDS-YIXHJXPBSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.24, ALogP 4.68, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LGPZOXRRYSXVRO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.56, ALogP 5.26, HBA 5, HBD 0, PSA 40.8, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NJMKARGNXIFRMB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 472.59, ALogP 5.65, HBA 5, HBD 0, PSA 40.8, QED 0.2
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CQWMQGSNRSBACI-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 486.61, ALogP 6.04, HBA 5, HBD 0, PSA 40.8, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WIMAFXCBIAQYPM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 500.64, ALogP 6.43, HBA 5, HBD 0, PSA 40.8, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCSc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LZTOPEQFNUAAMN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.67, ALogP 6.82, HBA 5, HBD 0, PSA 40.8, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OMUWDMDMIOJXQA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BChE using butylthiocholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: IZKKKJBGIRJIRI-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: GDISLTPRLVIGPW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1794 nM (pChEMBL 5.75)
Descriptors: MW 472.59, ALogP 5.57, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZYNBLLLKIIHRNZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BChE using butylthiocholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ACZFBLYRZQNKFS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XSYJYGYWILMQPY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493, ALogP 5.91, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): CCc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PDFKKEWEBKOEBU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.61, ALogP 5.82, HBA 5, HBD 0, PSA 40.8, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCSc1ccccc1F)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SKHHXKJPTDZSER-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 476.55, ALogP 5.4, HBA 5, HBD 0, PSA 40.8, QED 0.21
Compound (SMILES): COc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: IMGAXTVYMSVNFV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine chloride as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.59, ALogP 5.27, HBA 6, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): c1ccc(-c2nc3ccc(NC4CCCCC4)nc3o2)cc1
InChIKey: YEVDDJQQSVGUIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 2539.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.37, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): c1ccc(-c2nc3ccc(N4CCCCC4)nc3o2)cc1
InChIKey: LUVZKFPYBPAUIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 1372.8 nM (pChEMBL 5.860000133514404)
Descriptors: MW 279.34, ALogP 3.88, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): Fc1ccccc1-c1nc2ccc(N3CCCCC3)nc2o1
InChIKey: ABEPDBZYBNZYGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 665.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 297.33, ALogP 4.02, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): Fc1cccc(-c2nc3ccc(N4CCCCC4)nc3o2)c1
InChIKey: MKPHXBPQXKVPAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 271.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.33, ALogP 4.02, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc3ccc(N4CCCCC4)nc3o2)cc1
InChIKey: RHXFQFFAIAWVKA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 270.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.33, ALogP 4.02, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): Clc1ccccc1-c1nc2ccc(N3CCCCC3)nc2o1
InChIKey: WWHKQEBVMYLQSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 267.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.79, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): Clc1cccc(-c2nc3ccc(N4CCCCC4)nc3o2)c1
InChIKey: VMGMBMKDGCPCOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 334.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.79, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): Clc1ccc(-c2nc3ccc(N4CCCCC4)nc3o2)cc1
InChIKey: YJIJWKHWJDXHEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 889.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.79, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): c1ccc(-c2nc3ccc(N4CCCCC4)nc3s2)cc1
InChIKey: AJJXTQAQJGUWOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.41, ALogP 4.35, HBA 4, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Fc1ccc(-c2nc3ccc(N4CCCCC4)nc3s2)cc1
InChIKey: FJFRQSBXDHEJLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.4, ALogP 4.49, HBA 4, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Clc1ccccc1-c1nc2ccc(N3CCCCC3)nc2s1
InChIKey: IKKRKESLZOCBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.86, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3ccc(N4CCCCC4)nc3s2)cc1
InChIKey: RIFSEFZODCMOQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine hydrochloride as substrate assessed as H2O2 synthesis after 1 hr by fluorescence assay
Measurement: IC50 = 357.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 329.86, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): C/C=C(\C(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: HNCLEZKNPBHHDO-BASWHVEKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 234.3, ALogP 1.78, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: NCWHLVDRDBQEIS-PQMHYQBVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C1CCCCC1
InChIKey: GMNMCZLPFOHBOV-CFZMTHNTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.42, ALogP 3.34, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: NJIAUXVFZOOXDJ-DXNYSGJVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.35, ALogP 0.89, HBA 4, HBD 4, PSA 104.45, QED 0.44
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: OPZIEWUCAYKXKA-CPSFFCFKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.41, ALogP 1.53, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)C1C(C)C
InChIKey: PHAATYRRJDAOHG-TVPGTPATSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.4, HBA 5, HBD 3, PSA 133.04, QED 0.59
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(NC(=O)CN)cc1)C(C)C
InChIKey: DVHYCJSDRSSPME-TVPGTPATSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.46, ALogP 0.85, HBA 5, HBD 5, PSA 133.55, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CWAHAVYVGPRZJU-XUXIUFHCSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.62, ALogP -5.8, HBA 10, HBD 11, PSA 342.32, QED 0.04
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-HXBUSHRASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIKey: ZOODZYUWJGCNEZ-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.4, ALogP 1.43, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: DDRGILNOFBBNCL-JUNGZKGVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Non-competitive inhibition of rat intestine sucrase using sucrose as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.3, ALogP -1.13, HBA 8, HBD 6, PSA 147.68, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey: IQPUWQFQDKVXMD-MTDSJYKWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestine sucrase using sucrose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 67210 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.33, ALogP -0.83, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey: IQPUWQFQDKVXMD-JSQVHEIESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestine maltase using maltose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 21070 nM (pChEMBL 4.679999828338623)
Descriptors: MW 340.33, ALogP -0.83, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1O
InChIKey: RBRQCDVKSSLYKC-MTDSJYKWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestine sucrase using sucrose as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by glucose oxidase colorimetric method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.33, ALogP -0.83, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(C)c3n2)cc1
InChIKey: HMPQQYCOBUJYSG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1
InChIKey: IPHNOCGBVIOIIF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
InChIKey: RQSSERSPQAOXGS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3CC)n2)cc1
InChIKey: WRTOVIRXJCSIDO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.88, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C)n2)cc1
InChIKey: BMYYRZJOFRYFQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by LanthaScreen FRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.44, ALogP 2.01, HBA 7, HBD 2, PSA 97.2, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@H]3C)c3c(ncn3C)n2)cc1
InChIKey: VNORXAXGKIUEIT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1
InChIKey: RUKPARYVYJUSPH-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCCOCC3)c3c(ncn3C)n2)cc1
InChIKey: OYGGKACTHFOZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ccn3C)n2)cc1
InChIKey: JMWDTMSHFAJXAF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.48, ALogP 3, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ccn3C)n2)cc1
InChIKey: UQQNCUSOTQLDEE-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.51, ALogP 3.39, HBA 6, HBD 2, PSA 84.31, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1
InChIKey: VTYVKKWVPPWPFR-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.47, ALogP 2.4, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1
InChIKey: DFFHBQFOKXDZFK-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIKey: UOSMQIZUJQHAMW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.52, ALogP 3.1, HBA 7, HBD 2, PSA 97.2, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIKey: MKLJKVWGDOVVKJ-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in PTEN deficient human PC3 cells assessed as inhibition of p70S6K phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.7
Compound (SMILES): CC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO
InChIKey: FDDKQQRYIKXUCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.44, ALogP -0.08, HBA 11, HBD 3, PSA 148.33, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(CCO)c3n2)cc1
InChIKey: RNSKAEKUJPCTAD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.57, ALogP 2.08, HBA 9, HBD 4, PSA 137.66, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C(C)(C)O)n(C)c3n2)cc1
InChIKey: CLQHPLAUSBFUDC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Displacement of TAMRA-PIP3 from PI3Kdelta GRP-1 pleckstrin homology domain (unknown origin) assessed as formation of 3,4,5-inositoltriphosphate after 30 mins by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 453.55, ALogP 2.62, HBA 8, HBD 3, PSA 117.43, QED 0.54
Compound (SMILES): N#Cc1cnccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: DFAZAWOIHSCDTM-INJWLFRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): N#Cc1ncccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: GYVJOZFXJPKNSE-ZOCJHBHESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CN(C(=O)N3C[C@@H]4CN(c5ccccn5)C[C@@H]4C3)C[C@@H]21
InChIKey: BNPTVHTYSPQYAZ-GEEKYZPCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.44, ALogP 2.16, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1CCCCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: FNUBUNOJCCHXHW-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79