lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
InChIKey: ITFVSHNXSJUPPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.46, ALogP 4.58, HBA 6, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NC2CC2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: FJLNLQWFMTXPFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.44, ALogP 4.33, HBA 6, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nnc(C)o2)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: ZJSKOMQNYBBXFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 462.41, ALogP 4.8, HBA 8, HBD 0, PSA 91.75, QED 0.37
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4)c3)ccc21
InChIKey: UCYGFPQTDUATIX-BMRADRMJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 430.51, ALogP 6.48, HBA 3, HBD 1, PSA 51.1, QED 0.26
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)ccc21
InChIKey: QOONPFGCOLWOAI-JQIJEIRASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)ccc21
InChIKey: GLGDYSAUMZBZES-FYWRMAATSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)ccc21
InChIKey: GKUXKGWAMJPLHX-MHWRWJLKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4F)c3)ccc21
InChIKey: MTDWRXQEXJHLOT-JQIJEIRASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21
InChIKey: PZCHRFNIISVJGO-FYWRMAATSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)ccc21
InChIKey: SIFCEWXBXAZVND-MHWRWJLKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21
InChIKey: XVCNLSABISKSRU-FYWRMAATSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 509.4, ALogP 7.24, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1
InChIKey: ASIMAKQUQPLQFA-BMRADRMJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)c1
InChIKey: OJRFYJLEFSJHPU-JQIJEIRASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)cc1
InChIKey: SFUCEKBBLZIREF-GHRIWEEISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc21
InChIKey: RRNZZWYZTGNVTH-CPNJWEJPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 486.62, ALogP 7.78, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIKey: WJQJDVYBDSWCTL-FYWRMAATSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 498.5, ALogP 7.5, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccco4)c3)ccc21
InChIKey: SROGQQCUQQWBCV-WYMLVPIESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 6.07, HBA 4, HBD 1, PSA 64.24, QED 0.28
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21
InChIKey: MNJKCTUNRQSSKW-WYMLVPIESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 6.54, HBA 4, HBD 1, PSA 51.1, QED 0.25
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)ccc21
InChIKey: FLQOLAXHXPYXHL-GTLAIDDRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.55, ALogP 6.88, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)C4CC4)c3)ccc21
InChIKey: SQGNWPWTSKHMHD-GXDHUFHOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.47, ALogP 5.58, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1
InChIKey: PDNLVKADWRWGEK-ACCUITESSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(N)c3)ccc21
InChIKey: SNWRBEUXVYBKQY-ZRDIBKRKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XO assessed as decrease in uric acid formation after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 326.4, ALogP 4.81, HBA 3, HBD 1, PSA 48.02, QED 0.33
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: FFMVHFPLIIYYNC-OKSSEWIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 486.69, ALogP 4.95, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: FFMVHFPLIIYYNC-QXIFDOFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 486.69, ALogP 4.95, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ZEFVLBILODMYHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.29, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): Cc1n[nH]c(=O)c2[nH]c3ccc(F)cc3c12
InChIKey: BNKGKDIILOTIBH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 217.2, ALogP 1.85, HBA 2, HBD 2, PSA 61.54, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(C)c3c2c1
InChIKey: RWDXNDKTKLMVTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.24, ALogP 1.72, HBA 3, HBD 2, PSA 70.77, QED 0.67
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: VYXSEDGNHNNIIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: XZNVQNCTBPDYRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc(C#N)cc1
InChIKey: VAJPJHIORYFVGN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc(C#N)c1
InChIKey: MYWRGXOBTFOZAT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): COc1ccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: RLMVBDOMJXQMEV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): COc1cccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: XAXTZRLEMGBGGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: NEIJDFSLEGHMLA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.28, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: POHCLFYDPUBOFX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.28, HBA 5, HBD 1, PSA 93.82, QED 0.45
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1ccc(C#N)cc1
InChIKey: JRAGSJGRESNZLQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.25, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cccc(C#N)c1
InChIKey: MPFTXOBQQQNMQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.25, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): COc1ccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: VYHGUEMWWOBVQU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1cccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: INYCBLHIYNMUMT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: XJJLKQCURPTAPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: YQXZOFSJWZPMJR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc(C#N)cc1
InChIKey: XDUQZNNLJAJYJR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc(C#N)c1
InChIKey: KJDFVVUZTRUIIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: JMZDXQIZYZGFQD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): COc1cccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: ALULFEWVPHCLLF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): N#Cc1c(N)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: HYGICHQQWFJQBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.15, HBA 6, HBD 2, PSA 101.76, QED 0.66
Compound (SMILES): CCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ULPIXLKKVGJPCT-SOFGYWHQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 250.29, ALogP 2.84, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: XDYVKYBTRLGBBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.56, ALogP 4.79, HBA 6, HBD 2, PSA 101.76, QED 0.55
Compound (SMILES): N#Cc1c(N)nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: RPCOLXBXNDZKDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.59, ALogP 5.18, HBA 6, HBD 2, PSA 101.76, QED 0.46
Compound (SMILES): N#Cc1c(N)nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: DVFDTYFATLFXHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.62, ALogP 5.57, HBA 6, HBD 2, PSA 101.76, QED 0.4
Compound (SMILES): N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: CUQAAIMMMVTGCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.48, HBA 6, HBD 2, PSA 101.76, QED 0.89
Compound (SMILES): N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: PNZGBLIDSQOOGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.47, ALogP 3.12, HBA 6, HBD 2, PSA 101.76, QED 0.82
Compound (SMILES): N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: LQXBMNZBJKBXIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.49, ALogP 3.51, HBA 6, HBD 2, PSA 101.76, QED 0.72
Compound (SMILES): N#Cc1cc(C#N)c(NCCCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: LZUQODKACLHUIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.52, ALogP 3.9, HBA 6, HBD 2, PSA 101.76, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: UBEZABQQAQIAHU-CXAGYDPISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using protease substrate-2 assessed as release of p-nitroaniline measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQYRDNFYQHYIPA-FZKQIMNGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.35, ALogP 2.76, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: UCTXPISEYKNHPX-APPDUMDISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.38, ALogP 2.08, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: UCTXPISEYKNHPX-PIGZYNQJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using protease substrate-2 assessed as release of p-nitroaniline measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.38, ALogP 2.08, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-TVQRCGJNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-NOZJJQNGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: UAGQDLDHLLZEMM-VNGHWMNVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 474.32, ALogP 2.05, HBA 6, HBD 3, PSA 128.95, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CEAWBTVLSNHIPG-DLBZAZTESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using protease substrate-2 assessed as release of p-nitroaniline measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JERHQIXKLZEACP-DLBZAZTESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using protease substrate-2 assessed as release of p-nitroaniline measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.88, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCCCO[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1C(=O)NO
InChIKey: OCDYYBBAQUGRML-JKSUJKDBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using protease substrate-2 assessed as release of p-nitroaniline measured for 10 mins by spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.92, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COC(=O)c1cc2c([nH]c3cccc(N)c32)c2[nH]ccc12
InChIKey: WVAKUYMIOIVUES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim3 using RSRHSSYPAGT as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 279.3, ALogP 3.17, HBA 3, HBD 3, PSA 83.9, QED 0.37
Compound (SMILES): COC(=O)c1cc2c3ccccc3[nH]c2c2[nH]ccc12
InChIKey: LOUXAZYBZOGYCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim3 using RSRHSSYPAGT as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.28, ALogP 3.59, HBA 2, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1
InChIKey: WKGKIJSPPFRZEQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 211.22, ALogP 2.12, HBA 2, HBD 2, PSA 61.54, QED 0.64
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): O=c1ncn(Cc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: OMCAJEKCFXIKMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.4, ALogP 1.74, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: WNDQVPXIYCYJJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 2.05, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(c1ccccc1)n1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: GHFWZRSCUXYMRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.42, ALogP 2.3, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(CCc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: MHHMSRXSBYTHDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.42, ALogP 1.93, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(Cc2ccccc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: UVMCCRMQKJPSRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2ccsc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: AJFNMVDOTHBCMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.87, ALogP 2.45, HBA 8, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2)c2nc(N3CCOCC3)sc12
InChIKey: QUUHPRPSVOBJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 > 790 nM (pChEMBL 6.1020002365112305)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2Cl)c2nc(N3CCOCC3)sc12
InChIKey: VENFEBYOSUGVRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.29, ALogP 3.04, HBA 7, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: IJMCSDQIRYISRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: PNKWFEHWYHETBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.87, ALogP 2.7, HBA 7, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in absence of serum
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VGTBFMMMRGCJCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.9, ALogP 3.01, HBA 7, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: KOXJQSYGFJCMKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.48, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cc1c(Cn2c(C3CC3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: PXKXPHKDCJBQCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.49, ALogP 3.94, HBA 7, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1c(Cn2c(-c3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: BDCNAXLMFQLTFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.52, ALogP 4.73, HBA 7, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: CBZBHZDGJXCOPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.55, ALogP 4.66, HBA 7, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): Cc1c(Cn2c(CO)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: QQGAYHWIOXRGNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.45, ALogP 2.56, HBA 8, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): Cc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: KHOQQKGARVDVPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 439.46, ALogP 2.52, HBA 8, HBD 1, PSA 86.27, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VCAGBYZINBCVJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.9, ALogP 2.19, HBA 8, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(=O)[nH]c(=O)c2sc(N3CCOCC3)nc21
InChIKey: ATTUEJOKFCMKDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 392.87, ALogP 1.99, HBA 7, HBD 1, PSA 80.22, QED 0.74
Compound (SMILES): COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: NIOGVABEDZLBHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.9, ALogP 2.71, HBA 8, HBD 0, PSA 69.48, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(S)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: MLIPKFCLXMDABS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 408.94, ALogP 2.99, HBA 8, HBD 1, PSA 60.25, QED 0.53
Compound (SMILES): CSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: RGUKHUUKCRHKOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.96, ALogP 3.42, HBA 8, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: BAFZKCJTJOBLQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.97, ALogP 2.88, HBA 9, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: CKHPFLCGVWVXKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inhibition of Akt Ser473 phosphorylation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.88, ALogP 2.28, HBA 8, HBD 1, PSA 86.27, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-LAQRGFTBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Tight binding inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(O)c1nc2ccccc2s1
InChIKey: VQZWHKIQHPBECL-BQWIBJDXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Mixed inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate by fluorimetric analysis
Measurement: Ki = 6124 nM (pChEMBL 5.210000038146973)
Descriptors: MW 648.8, ALogP -2.08, HBA 10, HBD 12, PSA 313.33, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCN)C(=O)c1nc2ccccc2s1
InChIKey: IITRUAXWGYJBIA-LAQRGFTBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Tight binding inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 604.74, ALogP -1.45, HBA 10, HBD 9, PSA 274.29, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FQROGHZFOUYCQG-OBJOEFQTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Tight binding inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 490.59, ALogP -0.68, HBA 8, HBD 7, PSA 219.17, QED 0.08