lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: SECMQIPLSAXOJP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): O=C(CCN(CCO)CCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: GLQRTUNBWXZYNP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.7, ALogP 4.28, HBA 9, HBD 3, PSA 115.48, QED 0.22
Compound (SMILES): O=C(CCNCCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: CPYZXKDBUBPMSG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.65, ALogP 4.58, HBA 8, HBD 3, PSA 104.04, QED 0.25
Compound (SMILES): NCCNCCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: XJANAPFCTQMOPO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.66, ALogP 4.54, HBA 8, HBD 3, PSA 109.83, QED 0.25
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: HOJWWKCYEAOCFA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.66, ALogP 4.94, HBA 8, HBD 1, PSA 84.25, QED 0.33
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ZCPMKVRLXQKKKO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.68, ALogP 6.09, HBA 7, HBD 1, PSA 75.02, QED 0.28
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIKey: NOLJGFDBKAOCKL-HQRMLTQVSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP 1.09, HBA 6, HBD 3, PSA 113.42, QED 0.59
Compound (SMILES): O=c1ccn(CCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: URXHLSHBMRGMIQ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.31, HBA 4, HBD 2, PSA 66.89, QED 0.65
Compound (SMILES): O=c1ccn(CCCCOC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: GVKTVCXIJXSXMD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 350.42, ALogP 3.12, HBA 4, HBD 1, PSA 64.09, QED 0.63
Compound (SMILES): O=c1ccn(CCCCNC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: VLDLESXORMXQCA-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.43, ALogP 2.7, HBA 4, HBD 2, PSA 66.89, QED 0.61
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: JJVBLAPDVHVENR-NLWGTHIKSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 1.56, HBA 6, HBD 3, PSA 96.35, QED 0.59
Compound (SMILES): COc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIKey: DWJJGZOGAIDEGP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 260.25, ALogP 3.54, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: UAXGKNJUPBKBSL-GUYCJALGSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.46, ALogP 1.46, HBA 6, HBD 4, PSA 136.54, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIKey: UKJHTSLJHWRDGS-AHWVRZQESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 502.62, ALogP 3.67, HBA 6, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIKey: YSDFXYRRJDGACI-HKUYNNGSSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.01, HBA 5, HBD 5, PSA 147.54, QED 0.4
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)[C@@H](C)O
InChIKey: QXMKNXLYBWJERV-FMEYXAORSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 428.49, ALogP 0.82, HBA 7, HBD 5, PSA 156.77, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: PLKKJOBNGCNHOY-PMACEKPBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 455.56, ALogP 1.57, HBA 7, HBD 5, PSA 162.56, QED 0.18
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIKey: XPUCDWKMNQBXIH-OALUTQOASA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.53, ALogP 1.48, HBA 6, HBD 6, PSA 173.56, QED 0.21
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: YRFGDUGPCWFJRP-OALUTQOASA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 483.57, ALogP 0.7, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: ASZXUJWASJMAAI-UPVQGACJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: CEQZWGIVPRHZJH-NYDCQLBNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.7, ALogP 4.73, HBA 6, HBD 5, PSA 152.33, QED 0.1
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: SJIIIAUNZWYGEE-HNNXBMFYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.38, ALogP 1.95, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: WIMZOEBIGFNYPP-AWEZNQCLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HeLa cells assessed as L-Leucine-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 1.87, HBA 4, HBD 4, PSA 118.44, QED 0.61
Compound (SMILES): CN(C)C(=O)c1sccc1NC(=O)CSc1ccc(Br)cc1
InChIKey: SVTSQQHRXYDBSP-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.33, ALogP 3.94, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)CN(C)c1ccccc1
InChIKey: JTGAINHBUUPCNG-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 304.37, ALogP 2.61, HBA 5, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CSc1ccccc1
InChIKey: CBWXRQLBGNFJHM-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.4, ALogP 3.27, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CSc1ccc(Br)cc1
InChIKey: PONBBVONKOVCEC-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.29, ALogP 4.03, HBA 5, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CCSc1ccc(Br)cc1
InChIKey: LQVTWUNQOKWPHZ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.32, ALogP 4.42, HBA 5, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(CSc1ccc(Br)cc1)Nc1c(Br)cc(Br)cc1C(=O)O
InChIKey: HTDLKXUYRWUXNQ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 524.03, ALogP 5.4, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc1ccccn1
InChIKey: OGZOCCHVNSXEQO-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.17, ALogP 4.51, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): O=C(CSc1ccc(Br)cc1)Nc1c(C(=O)O)oc2ccccc12
InChIKey: AQFCQJXZZGLIKP-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.26, ALogP 4.62, HBA 4, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)CCSc1ccc(Br)cc1
InChIKey: OCWMGHXUVBAPIR-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.38, ALogP 5.57, HBA 5, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CCc1ccccc1
InChIKey: NWRGKEXTHLEOQX-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.44, ALogP 3.48, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)COc1ccc(Br)cc1
InChIKey: VROWGQBAYJBQSL-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.31, ALogP 3.69, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): Cc1csc(C(=O)O)c1NC(=O)CSc1ccc(Br)cc1
InChIKey: APQZSJNAUWIYAV-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.29, ALogP 4.25, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cnn1CCc1ccccc1
InChIKey: HRNHDIVPSSXCAR-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.48, ALogP 3.55, HBA 8, HBD 1, PSA 116.36, QED 0.23
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)cnn1CCc1ccccc1
InChIKey: JYYVKRBENBOFNN-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 474.38, ALogP 4.41, HBA 6, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2ccccc2N)cnn1CCc1ccccc1
InChIKey: HSKLXDAZAYTDCU-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.5, ALogP 3.23, HBA 7, HBD 2, PSA 99.24, QED 0.34
Compound (SMILES): COC(=O)c1sccc1NC(=O)CCSc1ccccc1
InChIKey: QLZBNEILVQAJCH-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.42, ALogP 3.66, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)CSc1ccc(Br)cc1
InChIKey: OWWIZICIPNGIIS-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.71, ALogP 4.62, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1cc(NC(=O)CSc2ccc(Br)cc2)c(C2=NCCO2)cc1OC
InChIKey: ATBQUQRHVXYKAV-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.34, ALogP 3.97, HBA 6, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIKey: BVNZTRPWWPZOBT-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.78, ALogP 6.27, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): COC(=O)c1cc(Br)cc(Br)c1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIKey: IFHYKUGAUXMBGA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.15, ALogP 7.23, HBA 4, HBD 1, PSA 55.4, QED 0.24
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)CCSc1ccccn1
InChIKey: ACAYZIFOJJIFLZ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.83, ALogP 3.64, HBA 5, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCSc1ccccn1
InChIKey: PLOWEEAFDOEYGA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 376.43, ALogP 3.01, HBA 7, HBD 1, PSA 86.75, QED 0.56
Compound (SMILES): COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)CCSc1ccccn1
InChIKey: KRTDAFTUEZERDL-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.46, ALogP 3.01, HBA 8, HBD 1, PSA 95.98, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)c(NC(=O)CCSc2ccccn2)c(OC)c1OC
InChIKey: CKHAAWSTTKQNJK-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.43, ALogP 2.93, HBA 7, HBD 2, PSA 106.98, QED 0.63
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)CSc1ccccc1
InChIKey: XLHBSDQITRKFBX-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.46, ALogP 4.42, HBA 5, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccc(OC)cc1
InChIKey: BCHYXRAOHFXCFX-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.42, ALogP 3.27, HBA 6, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)c1sccc1NC(=O)COc1ccc(Br)cc1
InChIKey: RKBGWJRBUXCRIC-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.22, ALogP 3.31, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccc(Br)cc1
InChIKey: DVDPJTQYPDQEJF-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.29, ALogP 4.03, HBA 5, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2cccc(OC)c2)cnn1CCc1ccccc1
InChIKey: CSXDJRPHZHJGQF-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.51, ALogP 3.65, HBA 7, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): COC(=O)c1sccc1NC(=O)CCSc1ccc(Br)cc1
InChIKey: INQGNSCQLLMTKE-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.32, ALogP 4.42, HBA 5, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(CSc1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIKey: CDLIBRQUNAUJEQ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.24, ALogP 3.88, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): O=C(CCSc1ccccn1)Nc1cc(Cl)ccc1C1=NCCO1
InChIKey: DMXYISUBAZCDOH-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.85, ALogP 3.63, HBA 5, HBD 1, PSA 63.58, QED 0.8
Compound (SMILES): COC(OC)[C@]1(C)Oc2ccc(N)cc2C(N/C(=N/C#N)NCc2ccccc2)C1C
InChIKey: DDKVUJQTIBXNHQ-PUKAKQIMSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.52, ALogP 2.93, HBA 6, HBD 3, PSA 113.92, QED 0.22
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1
InChIKey: UMRHYDBDVRJOIR-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.4, ALogP 3.27, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)c1oc2cccc(Cl)c2c1NC(=O)CSc1ccccn1
InChIKey: XERHSCVXWJBYHN-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.82, ALogP 4, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COC(=O)c1sc2ncccc2c1NC(=O)CCSc1ccccn1
InChIKey: UADOYSQUNWRUHT-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.46, ALogP 3.6, HBA 7, HBD 1, PSA 81.18, QED 0.53
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cccc(OC)c1
InChIKey: SSNFSIOXJSLSLI-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63199
Assay: Inhibition of Fas-mediated cell death in oxygen and glucose deprived rat H9c2 cells treated 30 mins before oxygen and glucose deprivation measured after 6 hrs by DAPI staining
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.42, ALogP 3.27, HBA 6, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): O=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: BTMHRDSTPWZKMJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 554.67, ALogP 4.51, HBA 8, HBD 2, PSA 87.05, QED 0.33
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK autophosphorylation at S2056 in human HeLa cells
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): O=C(CN(CCO)CCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: GCEVWEVHAVPIQF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.67, ALogP 3.89, HBA 9, HBD 3, PSA 115.48, QED 0.24
Compound (SMILES): COCCN(CCOC)CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: MWNVLJKXMNMWPE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 601.73, ALogP 5.2, HBA 9, HBD 1, PSA 93.48, QED 0.22
Compound (SMILES): O=C(CNCCO)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: JKKCYAWXNTVDDW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.62, ALogP 4.18, HBA 8, HBD 3, PSA 104.04, QED 0.27
Compound (SMILES): NCCNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: CCFQFLQMVFLSFU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.63, ALogP 4.15, HBA 8, HBD 3, PSA 109.83, QED 0.27
Compound (SMILES): CN1CCCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: RWCOEHUIEYKOMU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.3
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: REVMVJOOBVUMAH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 567.71, ALogP 6.48, HBA 7, HBD 1, PSA 75.02, QED 0.26
Compound (SMILES): COc1ccc(CNCC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)cc1
InChIKey: ACIIWMUDQXWBMW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 605.72, ALogP 6.4, HBA 8, HBD 2, PSA 93.04, QED 0.21
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: FKIFMKYODJFDAI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.67, ALogP 5.94, HBA 7, HBD 1, PSA 75.02, QED 0.27
Compound (SMILES): NCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: ZOSORUZZWBYIMO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.57, ALogP 4.56, HBA 7, HBD 2, PSA 97.8, QED 0.39
Compound (SMILES): O=C(CNCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QNKOBOYSDAEFCK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.72, ALogP 4.52, HBA 9, HBD 2, PSA 96.28, QED 0.25
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QKYZJVXMIUJBOC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 569.68, ALogP 5.37, HBA 8, HBD 2, PSA 93.04, QED 0.27
Compound (SMILES): O=C(CNCCN1CCCCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: PORIPDLEWQANGE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 596.75, ALogP 5.68, HBA 8, HBD 2, PSA 87.05, QED 0.22
Compound (SMILES): CN(C)CCN(C)CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: XXEVLGQCLWVRRA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.72, ALogP 5.1, HBA 8, HBD 1, PSA 78.26, QED 0.28
Compound (SMILES): C[C@@H]1CN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C[C@H](C)O1
InChIKey: GAOKFSLWKGQHNR-OYRHEFFESA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.71, ALogP 5.71, HBA 8, HBD 1, PSA 84.25, QED 0.28
Compound (SMILES): CCN(CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12)Cc1ccncc1
InChIKey: NVWNTIKICQGZNC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 604.73, ALogP 6.52, HBA 8, HBD 1, PSA 87.91, QED 0.21
Compound (SMILES): O=C(CNCCN1CCNC1=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: JUGSKLOJQLWPCZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.7, ALogP 4.22, HBA 8, HBD 3, PSA 116.15, QED 0.23
Compound (SMILES): CN1CCCC1CCNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: JKABQKSBPGSKAQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 596.75, ALogP 5.68, HBA 8, HBD 2, PSA 87.05, QED 0.22
Compound (SMILES): COCCNCC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: SMLDRHPEJUFSJJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.65, ALogP 4.84, HBA 8, HBD 2, PSA 93.04, QED 0.27
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: YZBFXQQMIIIEDP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 596.71, ALogP 4.77, HBA 8, HBD 1, PSA 95.33, QED 0.31
Compound (SMILES): COCCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: QVKAQYRPHCYXHC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.75, ALogP 4.87, HBA 9, HBD 1, PSA 87.49, QED 0.27
Compound (SMILES): O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: YVPWDHRDUFALKL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 642.78, ALogP 4.23, HBA 10, HBD 2, PSA 107.72, QED 0.22
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccn(C)n3)c2)cc1OC
InChIKey: KLMDBVHZNQPRPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.41, ALogP 3.42, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3snnc3C)c2)cc1OC
InChIKey: GVHIBFNAMZIQEZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 3.84, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3c(C)cc(=O)oc3C)c2)cc1OC
InChIKey: ATLFYSPRHHFALQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.44, ALogP 4.25, HBA 6, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): COc1ccc(-c2csc(NC(=O)Nc3ccccc3)c2)cc1OC
InChIKey: UPOKDIRWWVQRJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.43, ALogP 5.08, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)c2)cc1OC
InChIKey: CZRBSKTZIPKBSL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 4.29, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3)c2)cc1OC
InChIKey: NISJDDZGKLCMMT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.42, ALogP 4.68, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ncc[nH]3)c2)cc1OC
InChIKey: ZJIYUKAFROODIX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 3.41, HBA 5, HBD 2, PSA 76.24, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3nccn3C)c2)cc1OC
InChIKey: TZDHWFYCUVUJJO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.41, ALogP 3.42, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cc(C)no3)c2)cc1OC
InChIKey: HIHRTAYTPDEGQD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 3.98, HBA 6, HBD 1, PSA 73.59, QED 0.76