lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: USEWHOVXQILJOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: UNRKTJKQLXZCJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.33, ALogP 2.57, HBA 6, HBD 1, PSA 82.97, QED 0.77
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: KAKATSTZIXKFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 3107 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.36, ALogP 2.96, HBA 6, HBD 1, PSA 82.97, QED 0.75
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2ccccc21
InChIKey: JJEQHQDCYGPKKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.45, ALogP 1.21, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: OCROPRWMXRKQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.48, ALogP 1.6, HBA 6, HBD 1, PSA 88.76, QED 0.86
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)sc2C(N)=O)c2ccccc21
InChIKey: VRFSADMGIMNNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 386.48, ALogP 1.77, HBA 6, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(F)cccc21
InChIKey: ZZQQOUGIBVAMRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21
InChIKey: LWUXPHDHNVTIOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIKey: PBQDTIVOGGGFGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(F)ccc21
InChIKey: XITZHALCAXQXME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 390.44, ALogP 1.35, HBA 6, HBD 1, PSA 88.76, QED 0.85
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: BPSYHOZSLBTWCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.9, ALogP 1.86, HBA 6, HBD 1, PSA 88.76, QED 0.84
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2cc(Br)ccc21
InChIKey: ZOMKKEFUAZEJIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.35, ALogP 1.97, HBA 6, HBD 1, PSA 88.76, QED 0.77
Compound (SMILES): CC1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: TVZPBIBWLNLUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.92, ALogP 2.25, HBA 6, HBD 1, PSA 88.76, QED 0.82
Compound (SMILES): CC1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O
InChIKey: XAMUUSXIEMJRLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha after 15 mins
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.37, ALogP 2.36, HBA 6, HBD 1, PSA 88.76, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OCC(O)C3)O1
InChIKey: KAZSRFGQIWPLLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 232.28, ALogP 2.17, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: GLDVIKFETPAZNV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.48, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: KBNODIQMRDIBMX-QHCPKHFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Inhibition of binding of wild type mBIMBH3 peptide to mouse adenosine A1 receptor by surface plasmon resonance competition experiment
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.58, ALogP 4.77, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
InChIKey: WDPWVHPOPPOGPB-SANMLTNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Direct binding affinity to free Bcl-XL (unknown origin) assessed as association constant measured for 60 secs by surface plasmon resonance
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 615.5, ALogP 6.08, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C1CC1
InChIKey: GNBHDBPUJCJXQG-GCMXZSHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 593.57, ALogP 5.73, HBA 4, HBD 1, PSA 94.99, QED 0.38
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AXQMSOFCQLTJGV-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli after 1 to 2 mins by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 568.56, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC[C@@H](CS(=O)(=O)CC1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PHSXCIHKZKDKHQ-ONRXEWETSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 566.55, ALogP 6.14, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BHSIYGJGLVVMLS-OCBXDECUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 568.52, ALogP 5.12, HBA 5, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HMKAZNCSHAJLSA-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 580.57, ALogP 6.52, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): NC(=O)c1sc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: HGGYCOCAUBJWPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta after 15 mins
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.85, ALogP 2.05, HBA 6, HBD 2, PSA 97.55, QED 0.8
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: TTWXFKVWCUSCNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1Br
InChIKey: QAJAJGDYOXLMBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(Br)c1
InChIKey: ZOGLBKREADOEKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1F
InChIKey: SRFKAWSSVKPPFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIKey: NQZZUHFFKFLZGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1F
InChIKey: JTXOYHGKKBOWJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.29, ALogP 2.31, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: QNAYKUVQVOCFQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.2, ALogP 3.34, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12
InChIKey: LOBPVRSJGPRVFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.37, ALogP 3.18, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: MUBJXZVRYCWZJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.33, ALogP 1.08, HBA 5, HBD 0, PSA 91.83, QED 0.76
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1[N+](=O)[O-]
InChIKey: IFFNPFPKBKAJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.32, ALogP 1.62, HBA 6, HBD 0, PSA 114.66, QED 0.47
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc([N+](=O)[O-])c1
InChIKey: MJNSJPIZSKKMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.32, ALogP 1.62, HBA 6, HBD 0, PSA 114.66, QED 0.47
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: GZRUKOMWSDWTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): C/C(CN1C(=O)c2ccccc2S1(=O)=O)=N\O
InChIKey: NIFYHBLSVGXICJ-YRNVUSSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 254.27, ALogP 0.68, HBA 5, HBD 1, PSA 87.04, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: MQAZHTHFEBUHCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 241.22, ALogP -0.08, HBA 4, HBD 1, PSA 91.75, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1CNS(=O)(=O)c1ccccc1CO
InChIKey: ZAPFMZUPCJOPKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.34, ALogP 1.57, HBA 5, HBD 2, PSA 109.54, QED 0.62
Compound (SMILES): N#CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NANSEMNYDSVDBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.28, ALogP 1.13, HBA 4, HBD 0, PSA 78.24, QED 0.75
Compound (SMILES): O=S1(=O)N=C(OCc2cccc(Br)c2)c2ccccc21
InChIKey: GBNJMFCXCARAMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.21, ALogP 3.11, HBA 3, HBD 0, PSA 55.73, QED 0.83
Compound (SMILES): N#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XOOUGZKBOROESV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.22, ALogP 0.35, HBA 4, HBD 0, PSA 78.24, QED 0.64
Compound (SMILES): C#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: BEJGLFVJZIJLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.24, ALogP 0.46, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): C=CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: PCEMJUSXPJQKDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 223.25, ALogP 1.02, HBA 3, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): C/C=C/CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OSIZDXCSXVKAHJ-NSCUHMNNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 237.28, ALogP 1.41, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): CCOC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YKCQHUPTHHPHGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 269.28, ALogP 0.39, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: FRTANVFUKLZIOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 298.32, ALogP 1.9, HBA 4, HBD 0, PSA 78.24, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(-c2ccc(-c3cccnc3)cc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: ZALFYELKEPOBLO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV NS3 protease A156T mutant
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 782.2, ALogP 6.32, HBA 9, HBD 4, PSA 181.25, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: QJCVSSMPWLUMQS-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV NS3 protease A156T mutant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 739.22, ALogP 6.11, HBA 8, HBD 4, PSA 168.36, QED 0.19
Compound (SMILES): Cc1c(Cl)nc(NC(=O)NC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: BGYVGBMNZKLZHM-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV NS3 protease A156T mutant
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 719.14, ALogP 5.49, HBA 8, HBD 4, PSA 168.36, QED 0.19
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@@H]2O)C(=O)C1
InChIKey: MVIDQQZWMHRXFV-IVAHSZNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.89, ALogP 2.94, HBA 5, HBD 1, PSA 78.15, QED 0.73
Compound (SMILES): NS(=O)(=O)OCCn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIKey: SDEPDOGWVAMEDD-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of TYK1 (unknown origin) after 20 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 539.64, ALogP 4.59, HBA 9, HBD 3, PSA 137.05, QED 0.27
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DRLCSJFKKILATL-YWCVFVGNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 568.56, ALogP 6.38, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CC[C@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)O
InChIKey: YXMPLWOFNMKAHB-KNZHSQOXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.44, ALogP 6.08, HBA 3, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FKTWBEKXCXHUAW-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.48, ALogP 7.25, HBA 3, HBD 1, PSA 81.4, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: IVOZJYYXCJCRGN-HLXQIYJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 0.86, HBA 7, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: XRWVLNNDRUKOHW-WUFOEMFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 341.42, ALogP 1.32, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: IKMHKZHQEKVSOG-GHVWTTSJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 355.44, ALogP 1.71, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CCCCC#Cc1nc(NC2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: FFXLBWBFFVZMAF-NFIDOXACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 367.45, ALogP 1.85, HBA 7, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NC2CCCC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: AFXYKJQZGOIMFM-VNEALKQTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.51, ALogP 2.64, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NYPUJVILFAJNGC-RNPPMORTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 543.41, ALogP 3.5, HBA 7, HBD 3, PSA 96.09, QED 0.25
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: VBJPKQZXOYDKPZ-RNPPMORTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 496.41, ALogP 3.66, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: OPZBDJUNLONFDN-RNPPMORTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.96, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: IZQIHVGAWJRLHC-RNPPMORTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.5, ALogP 3.03, HBA 7, HBD 3, PSA 96.09, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)NCC(C)C)cs4)cnc3[nH]2)cc1
InChIKey: YSDVXKUGVXDCHH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 575.74, ALogP 5.25, HBA 8, HBD 4, PSA 133.92, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(N)=O)cs4)cnc3[nH]2)cc1
InChIKey: DNGHYRYQEMRIDG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.63, ALogP 3.96, HBA 8, HBD 4, PSA 147.91, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(-c4nc(C(=O)O)cs4)cnc3[nH]2)cc1
InChIKey: LLHGFGUOUWJTLQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.62, ALogP 4.56, HBA 8, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=S)cnc3[nH]2)cc1
InChIKey: UOFZOMWGIVJIKW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.58, ALogP 3.38, HBA 6, HBD 4, PSA 117.95, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(-c4csc(C(=O)O)c4)cnc3[nH]2)cc1
InChIKey: DGFPVDWEMXBLRG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 520.61, ALogP 5.14, HBA 7, HBD 3, PSA 126.43, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3c(OCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WTQDVZNJLFUQDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.37, ALogP 4.47, HBA 5, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)C)c4)cnc3[nH]2)cc1
InChIKey: SMAIRFQFHKTXBK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: KMIUIHAGKAMAMN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.51, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCCC(C)C)c4)cnc3[nH]2)cc1
InChIKey: TVWMRPWVPSKLOP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCC(C)CNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: WJOZIBBXHBCESC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.54, ALogP 5.14, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)CO)c4)cnc3[nH]2)cc1
InChIKey: SSAAGCQGRIMQSH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.54, ALogP 4.11, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COCCNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: MJBVMFNLYNJFSW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.48, ALogP 3.74, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(N)=O)c4)cnc3[nH]2)cc1
InChIKey: ULGOPTXVFIQHMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.4, ALogP 3.46, HBA 5, HBD 2, PSA 93.89, QED 0.59
Compound (SMILES): CNC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)cs1
InChIKey: HDMBYXMYCCLJOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gene assay in presence of poly I:C
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.43, ALogP 3.72, HBA 5, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(C)=O)c4)cnc3[nH]2)cc1
InChIKey: GCGZPJLTXHNZIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.42, ALogP 4.56, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(C(=O)O)s4)cnc3[nH]2)cc1
InChIKey: LTKDDAVQVRFMKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 351.39, ALogP 4.06, HBA 5, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cc(C(=O)O)cs4)cnc3[nH]2)cc1
InChIKey: NKTGILZAOLEZPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.39, ALogP 4.06, HBA 5, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cc(C(=O)O)co4)cnc3[nH]2)cc1
InChIKey: JDJAIINKPORJAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.32, ALogP 3.59, HBA 5, HBD 2, PSA 101.24, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(-c4csc(C(=O)O)c4)cnc3[nH]2)cc1
InChIKey: PDMRUTWXKCFDFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.39, ALogP 4.06, HBA 5, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIKey: KBNGOEJXKREKIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.61, ALogP 4.39, HBA 9, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIKey: NSBOINOQPZJFJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.45, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
InChIKey: WBVMCGIRDDFDDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.62, ALogP 5.98, HBA 7, HBD 3, PSA 124.34, QED 0.26
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: AICCZSDNUXTSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: QOQUGRJVQKYKFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: MGQACLBERKFVLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: IIKOGUBERFKZGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: YMMZSUHTTYMCQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: CMUMZKPVEHFFQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: LWHUINHGFIXZQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: JMUIULLMJWNANL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28