lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1C
InChIKey: MLEOJPRDTWAFMZ-IONQDRQYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.65, ALogP 4.72, HBA 4, HBD 2, PSA 89.62, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: JEBIQPNFYCDHCY-ZOROSQJXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.69, ALogP 5.77, HBA 4, HBD 2, PSA 89.62, QED 0.45
Compound (SMILES): COc1cccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)c1
InChIKey: QZLNMGWPYYMSQG-PUHDZGQXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.62, ALogP 4.11, HBA 5, HBD 2, PSA 98.85, QED 0.68
Compound (SMILES): COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: CIIZXIMRSJMNHH-PUHDZGQXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.62, ALogP 4.11, HBA 5, HBD 2, PSA 98.85, QED 0.68
Compound (SMILES): COc1cc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc(OC)c1
InChIKey: AUEKAOSZTCAFLS-IONQDRQYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.65, ALogP 4.12, HBA 6, HBD 2, PSA 108.08, QED 0.62
Compound (SMILES): COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)c(OC)c1OC
InChIKey: COSJLYTUCFVHMY-JELZZTTISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.67, ALogP 4.12, HBA 7, HBD 2, PSA 117.31, QED 0.55
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: VJWUYYXJRFSPIA-ZOROSQJXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.69, ALogP 5.89, HBA 5, HBD 2, PSA 98.85, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RTQWEUJIKMCLRY-DSSMMGBBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.72, ALogP 5.68, HBA 5, HBD 2, PSA 98.85, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(O)cc1
InChIKey: VXGJGAFRYDZTOG-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.59, ALogP 3.8, HBA 5, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): Nc1[nH]nc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SDULBSMUWSNMKJ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.29, ALogP 2.74, HBA 4, HBD 4, PSA 95.16, QED 0.57
Compound (SMILES): Oc1ccc(Nc2cc(-c3ccc(O)cc3)n[nH]2)cc1
InChIKey: AWPPGEGXTUMWMX-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.29, ALogP 3.23, HBA 4, HBD 4, PSA 81.17, QED 0.55
Compound (SMILES): NC(=O)c1cc(Cl)ccc1N
InChIKey: DNRVZOZGQHHDAT-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 3400000 nM (pChEMBL 2.4700000286102295)
Descriptors: MW 170.6, ALogP 1.02, HBA 2, HBD 2, PSA 69.11, QED 0.62
Compound (SMILES): Nc1cccc(Cn2cncn2)c1
InChIKey: LFINNEVQJQXPHN-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 174.21, ALogP 0.91, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): Nc1[nH]nc(-c2cccc(O)c2)c1-c1ccc(O)cc1
InChIKey: KKNGSXCAZGFOLP-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 267.29, ALogP 2.74, HBA 4, HBD 4, PSA 95.16, QED 0.57
Compound (SMILES): Nc1[nH]nc(-c2cccc(F)c2)c1-c1ccc(O)cc1
InChIKey: SQTIKJRWTMIMSR-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 252000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 269.28, ALogP 3.17, HBA 3, HBD 3, PSA 74.93, QED 0.67
Compound (SMILES): Nc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(O)cc1
InChIKey: QJXCNANYVSBOBZ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 181000 nM (pChEMBL 3.740000009536743)
Descriptors: MW 283.29, ALogP 2.44, HBA 5, HBD 5, PSA 115.39, QED 0.5
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cc(-c3cn[nH]c3N)ccc2OCc2ccccc2)c1
InChIKey: NBLKCIJDWKSOQS-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.43, ALogP 4.49, HBA 4, HBD 3, PSA 89.95, QED 0.46
Compound (SMILES): COc1ccc(-c2cn[nH]c2N)cc1-c1cccc(N)c1
InChIKey: RIRGJNXUDXCIIK-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 280.33, ALogP 2.92, HBA 4, HBD 3, PSA 89.95, QED 0.64
Compound (SMILES): Nc1ccc(-c2cccc(-c3cn[nH]c3N)c2)cc1
InChIKey: IBWZVMUUZXXGNJ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by UV-visible spectroscopy
Measurement: Kd = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): COc1ccc(-c2n[nH]c(N)c2-c2cccc(-c3cccc(N)c3)c2)cc1
InChIKey: NUTSYDYCFJFYDE-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by UV-visible spectroscopy
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.43, ALogP 4.58, HBA 4, HBD 3, PSA 89.95, QED 0.47
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): Nc1cccc(-c2cc(-c3c(-c4ccc(O)cc4)n[nH]c3N)ccc2O)c1
InChIKey: YIPHDXIYQIAWDD-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.4, ALogP 3.99, HBA 5, HBD 5, PSA 121.18, QED 0.35
Compound (SMILES): Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: YRRFETZFOOWFGO-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 5, PSA 101.4, QED 0.36
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3ccc(O)c(Br)c3)c2-c2ccc(O)cc2)cc1
InChIKey: ZRCYYZGWDRHLTA-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.31, ALogP 5.24, HBA 5, HBD 5, PSA 101.4, QED 0.29
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3ccsc3)c2-c2ccc(O)cc2)cc1
InChIKey: CJRLKTDAVCBYEX-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 363.44, ALogP 4.83, HBA 5, HBD 4, PSA 81.17, QED 0.41
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3ccco3)c2-c2ccc(O)cc2)cc1
InChIKey: GQOQEVHOAONHMR-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.37, ALogP 4.36, HBA 5, HBD 4, PSA 94.31, QED 0.43
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3ccc4[nH]ccc4c3)c2-c2ccc(O)cc2)cc1
InChIKey: OURIMCZCKGOQEN-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 396.45, ALogP 5.25, HBA 4, HBD 5, PSA 96.96, QED 0.28
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3cccc4[nH]ncc34)c2-c2ccc(O)cc2)cc1
InChIKey: LPFLWTQGBQVIMT-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.44, ALogP 4.64, HBA 5, HBD 5, PSA 109.85, QED 0.3
Compound (SMILES): Oc1ccc(-c2n[nH]c(NCc3c[nH]cn3)c2-c2ccc(O)cc2)cc1
InChIKey: QNVXUJBXEJSMQO-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 275000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 347.38, ALogP 3.49, HBA 5, HBD 5, PSA 109.85, QED 0.38
Compound (SMILES): O=C(Nc1[nH]nc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: BHAMVAHCQGEMLD-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 387.4, ALogP 4.11, HBA 5, HBD 5, PSA 118.47, QED 0.36
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(F)cc1
InChIKey: MVCHXLDCXRQEML-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)cc1
InChIKey: GBOJMLAQHKPOIU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.28, ALogP 4.22, HBA 6, HBD 2, PSA 84.58, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1
InChIKey: FHDUIAYTJZAXNW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.73, ALogP 4.33, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)cc1
InChIKey: YTKWUPOROJGBDN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.86, ALogP 3.88, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)cc1Cl
InChIKey: DKDVAKLTCAGCOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 417.82, ALogP 4.1, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c4c(c23)OCCO4)c1
InChIKey: ZTFLPLUQKZDWQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 389.41, ALogP 3.29, HBA 7, HBD 1, PSA 74.73, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIKey: JHORFMWVOBDQIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 431.85, ALogP 4.49, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIKey: NVESEOKYLHXNPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 25.86 nM (pChEMBL 7.590000152587891)
Descriptors: MW 474.92, ALogP 4.04, HBA 8, HBD 1, PSA 77.97, QED 0.51
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: GRFONYBEYSCDCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 18.48 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.38, ALogP 4.01, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Clc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: YCEBQSCORJBKQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 21.95 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.93, ALogP 3.9, HBA 8, HBD 1, PSA 77.97, QED 0.54
Compound (SMILES): Fc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: KTTDTUIJRYQELA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 83.88 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.48, ALogP 3.38, HBA 8, HBD 1, PSA 77.97, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: WCTCUKAYRBHVFQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 97.18 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.48, ALogP 4.26, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIKey: DJFZAXDZXZYJRN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): C#Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VGESZNLHGXSFOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.4, ALogP 2.99, HBA 4, HBD 2, PSA 94.31, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: INBCVOZJQNKFQR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.41, ALogP 2.8, HBA 6, HBD 2, PSA 120.61, QED 0.58
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C(=O)O)cc3)c2)c1
InChIKey: HDFXWPGZEQPCSM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.38, ALogP 2.71, HBA 5, HBD 3, PSA 131.61, QED 0.57
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RDIJGHJHZPQSKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.4, ALogP 2.11, HBA 5, HBD 3, PSA 137.4, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PBDKDQJQALZKQM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.43, ALogP 2.37, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HUIKAUGPUZPNOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.45, ALogP 2.71, HBA 5, HBD 2, PSA 114.62, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: KGGDGHGCXBYPKQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.43, ALogP 2.97, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IKFAYJBAZGITET-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 389.41, ALogP 3.21, HBA 5, HBD 2, PSA 111.38, QED 0.6
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1
InChIKey: ADUUSNQUQWPQDA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.47, ALogP 4.8, HBA 5, HBD 2, PSA 103.54, QED 0.41
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)c1
InChIKey: VYQAVRSYELPNEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 453.5, ALogP 4.59, HBA 5, HBD 2, PSA 103.54, QED 0.39
Compound (SMILES): CNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VSKPQUNFGGVLJD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.42, ALogP 3.05, HBA 5, HBD 3, PSA 106.34, QED 0.59
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: BDYWFVXKSYJXAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.44, ALogP 3.44, HBA 5, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HRSXIKPVKMZYNS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 390.44, ALogP 3.08, HBA 5, HBD 2, PSA 97.55, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RFLJWILYPCMXQN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.5, ALogP 3.86, HBA 5, HBD 2, PSA 97.55, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCC4)cc3)c2)c1
InChIKey: WWLLRRNFQSKTBZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 416.48, ALogP 3.61, HBA 5, HBD 2, PSA 97.55, QED 0.61
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: VCVRJCMZGFGSQF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.51, ALogP 4, HBA 5, HBD 2, PSA 97.55, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCNCC4)cc3)c2)c1
InChIKey: GMZDEAOPWMNJSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.5, ALogP 2.42, HBA 6, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccn3)c2)c1
InChIKey: KYNLYZVRVJTFBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: RQQBJIXYKIFFPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1
InChIKey: LGLJXVBXVSEOEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccnnc3)c2)c1
InChIKey: QGNCPSJVKVMICO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1
InChIKey: JBECMNZOKHEDLR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1
InChIKey: HJEXHTSTARDCNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccn3)c2)c1
InChIKey: BNZPGFGBGAMYIQ-BQYQJAHWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3cccnc3)c2)c1
InChIKey: JODAZKXCKQPFER-VOTSOKGWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccncc3)c2)c1
InChIKey: OYOYHWZNZNJDLA-SNAWJCMRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)nc3)c2)c1
InChIKey: OSWWHUFRYVMBLP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)nc3)c2)c1
InChIKey: HZWOEZYRWOOBJK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.49, ALogP 4.14, HBA 6, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: JBRATJAZJLQBMD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 524.67, ALogP 4.75, HBA 6, HBD 3, PSA 85.52, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: GMAZSCDBFSDVRI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.66, ALogP 4.89, HBA 6, HBD 3, PSA 85.52, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: GHJLZINDIHSFBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Cc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIKey: ZCTFOPDXSRRCIE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 556.69, ALogP 5.2, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIKey: ZIPMVFDKNBGKAT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.68, ALogP 4.91, HBA 6, HBD 3, PSA 102.59, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1
InChIKey: SKXAZUOZHANICG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.62, ALogP 4.68, HBA 6, HBD 4, PSA 94.31, QED 0.27
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2)cc1NC1CCOCC1
InChIKey: QDOTUHIGOCRMSM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 559.66, ALogP 6.26, HBA 5, HBD 3, PSA 82.28, QED 0.24
Compound (SMILES): CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: TYYJYNQSJRUHFJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.66, ALogP 5.75, HBA 6, HBD 3, PSA 91.51, QED 0.25
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)N[C@H]1CC[C@@H](c2c[nH]cn2)CC1
InChIKey: XLVBAKLSUGNRNY-IYBDPMFKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.51, ALogP 3.24, HBA 4, HBD 3, PSA 88.89, QED 0.24
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-YUMQZZPRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-SFYZADRCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-UWVGGRQHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-ZJUUUORDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(\NC[C@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-QWRGUYRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): N#C/N=C(\NC[C@@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-MNOVXSKESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-STQMWFEESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-OLZOCXBDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): Cc1nnc2ncc3c(n12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BODWWFCPUUAGKO-JCGVRSQUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): Cc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: OJFSBKDDVWJMOU-JCGVRSQUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HFUIIUHINNYZIC-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nc(C5CC5)nn4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: PVWNTNVPPWCQAH-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-IYOUNJFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IFNNFCXXDBDDHG-IUUKEHGRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.41, ALogP 3.13, HBA 5, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: CEOQJSZJQDMDFU-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 371.39, ALogP 2.18, HBA 6, HBD 1, PSA 68.68, QED 0.75
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-QUJCMNEKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-XTDINYQCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: PWUZFAOLNAPJQJ-XVGQJIODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BYUIFKFIYQUVLS-RVPKQNPDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ZEKKANWWDPERCI-AHRODOEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-QUJCMNEKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67