lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIKey: KKQGWXPVVNVWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c([C@H]3CCCO3)c2[nH]1.[Na+].[Na+]
InChIKey: BSOLRSNBVIVVMJ-FMOMHUKBSA-L
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.45, ALogP 3.5, HBA 7, HBD 5, PSA 171.58, QED 0.3
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PEYUKFMDCGZLQN-NRFANRHFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: TUGLMYZSOPKJOA-PMERELPUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-HDVKRFLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: MQWMIBOBCNOFGX-TYRCWPPYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a concentration of 7.5-9.5×106 cells per vial. Thaw cells and seed at a conc. of around 10000 cells/well in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids to a 384-well tissue culture treated plate, 100 μL cell susp/well. The cell plates were then incubated for 7-24 h at 37° C., 5% CO2. The cell medium was removed, followed by addition of 30 μL compound diluted in DMEM/F-12 with Glutamax, 10% FCS, 1% non-essential amino acids and 1% PeSt to a final conc. of 1% DMSO. The compounds were incubated with the cells for 17 h (overnight) at 37° C., 5% CO2. Meso Scale Discovery (MSD) plates were used for the detection of sAPPβ release. MSD sAPPβ plates were blocked in 1% BSA in Tris wash buffer (40 μL/well) for 1 h on shake at r.t. and washed 1 time in Tris wash buffer (40 μL/well). 20 μL of medium was transferred to the pre-blocked and washed MSD sAPPβ microplates, and the cell plates were further used in an ATP assay to measure cytotoxicity. The MSD plates were incubated with shaking at r.t. for 2 h and the media discarded. 10 μL detection antibody was added (1 nM) per well followed by incubation with shaking at r.t. for 2 h and then discarded. 40 μL Read Buffer was added per well and the plates were read in a SECTOR Imager.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 432.96, ALogP 4.99, HBA 5, HBD 1, PSA 83.76, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
InChIKey: ZTHSMBOBTMQWJX-SCTJWGJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a concentration of 7.5-9.5×106 cells per vial. Thaw cells and seed at a conc. of around 10000 cells/well in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids to a 384-well tissue culture treated plate, 100 μL cell susp/well. The cell plates were then incubated for 7-24 h at 37° C., 5% CO2. The cell medium was removed, followed by addition of 30 μL compound diluted in DMEM/F-12 with Glutamax, 10% FCS, 1% non-essential amino acids and 1% PeSt to a final conc. of 1% DMSO. The compounds were incubated with the cells for 17 h (overnight) at 37° C., 5% CO2. Meso Scale Discovery (MSD) plates were used for the detection of sAPPβ release. MSD sAPPβ plates were blocked in 1% BSA in Tris wash buffer (40 μL/well) for 1 h on shake at r.t. and washed 1 time in Tris wash buffer (40 μL/well). 20 μL of medium was transferred to the pre-blocked and washed MSD sAPPβ microplates, and the cell plates were further used in an ATP assay to measure cytotoxicity. The MSD plates were incubated with shaking at r.t. for 2 h and the media discarded. 10 μL detection antibody was added (1 nM) per well followed by incubation with shaking at r.t. for 2 h and then discarded. 40 μL Read Buffer was added per well and the plates were read in a SECTOR Imager.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 361.49, ALogP 3.56, HBA 4, HBD 1, PSA 59.97, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIKey: BQDUISPSAOQZDJ-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 369.51, ALogP 3.84, HBA 5, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): CC#Cc1cccc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: YNWCSWFGCSURHN-HAOYJSTOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a concentration of 7.5-9.5×106 cells per vial. Thaw cells and seed at a conc. of around 10000 cells/well in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids to a 384-well tissue culture treated plate, 100 μL cell susp/well. The cell plates were then incubated for 7-24 h at 37° C., 5% CO2. The cell medium was removed, followed by addition of 30 μL compound diluted in DMEM/F-12 with Glutamax, 10% FCS, 1% non-essential amino acids and 1% PeSt to a final conc. of 1% DMSO. The compounds were incubated with the cells for 17 h (overnight) at 37° C., 5% CO2. Meso Scale Discovery (MSD) plates were used for the detection of sAPPβ release. MSD sAPPβ plates were blocked in 1% BSA in Tris wash buffer (40 μL/well) for 1 h on shake at r.t. and washed 1 time in Tris wash buffer (40 μL/well). 20 μL of medium was transferred to the pre-blocked and washed MSD sAPPβ microplates, and the cell plates were further used in an ATP assay to measure cytotoxicity. The MSD plates were incubated with shaking at r.t. for 2 h and the media discarded. 10 μL detection antibody was added (1 nM) per well followed by incubation with shaking at r.t. for 2 h and then discarded. 40 μL Read Buffer was added per well and the plates were read in a SECTOR Imager.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.55, ALogP 4.84, HBA 4, HBD 1, PSA 59.97, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIKey: UMCUVZSSUIPNCL-SCTJWGJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a concentration of 7.5-9.5×106 cells per vial. Thaw cells and seed at a conc. of around 10000 cells/well in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids to a 384-well tissue culture treated plate, 100 μL cell susp/well. The cell plates were then incubated for 7-24 h at 37° C., 5% CO2. The cell medium was removed, followed by addition of 30 μL compound diluted in DMEM/F-12 with Glutamax, 10% FCS, 1% non-essential amino acids and 1% PeSt to a final conc. of 1% DMSO. The compounds were incubated with the cells for 17 h (overnight) at 37° C., 5% CO2. Meso Scale Discovery (MSD) plates were used for the detection of sAPPβ release. MSD sAPPβ plates were blocked in 1% BSA in Tris wash buffer (40 μL/well) for 1 h on shake at r.t. and washed 1 time in Tris wash buffer (40 μL/well). 20 μL of medium was transferred to the pre-blocked and washed MSD sAPPβ microplates, and the cell plates were further used in an ATP assay to measure cytotoxicity. The MSD plates were incubated with shaking at r.t. for 2 h and the media discarded. 10 μL detection antibody was added (1 nM) per well followed by incubation with shaking at r.t. for 2 h and then discarded. 40 μL Read Buffer was added per well and the plates were read in a SECTOR Imager.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 453.38, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): CCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: OYVJXWZSTBCONR-HAOYJSTOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a concentration of 7.5-9.5×106 cells per vial. Thaw cells and seed at a conc. of around 10000 cells/well in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids to a 384-well tissue culture treated plate, 100 μL cell susp/well. The cell plates were then incubated for 7-24 h at 37° C., 5% CO2. The cell medium was removed, followed by addition of 30 μL compound diluted in DMEM/F-12 with Glutamax, 10% FCS, 1% non-essential amino acids and 1% PeSt to a final conc. of 1% DMSO. The compounds were incubated with the cells for 17 h (overnight) at 37° C., 5% CO2. Meso Scale Discovery (MSD) plates were used for the detection of sAPPβ release. MSD sAPPβ plates were blocked in 1% BSA in Tris wash buffer (40 μL/well) for 1 h on shake at r.t. and washed 1 time in Tris wash buffer (40 μL/well). 20 μL of medium was transferred to the pre-blocked and washed MSD sAPPβ microplates, and the cell plates were further used in an ATP assay to measure cytotoxicity. The MSD plates were incubated with shaking at r.t. for 2 h and the media discarded. 10 μL detection antibody was added (1 nM) per well followed by incubation with shaking at r.t. for 2 h and then discarded. 40 μL Read Buffer was added per well and the plates were read in a SECTOR Imager.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 426.56, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.71
Compound (SMILES): OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1
InChIKey: WLLOFQROROXOMO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4A receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 432.52, ALogP 2.63, HBA 8, HBD 1, PSA 86.42, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCO)cc21
InChIKey: BEBRVWJJIIYATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000717a MAPK11
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: FXGKSQUZKWWQHH-UOAMGUFGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using pNPP as substrate
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 580.52, ALogP 6.74, HBA 6, HBD 1, PSA 75.43, QED 0.19
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UGAZRSHSXNNYTK-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 80 mins by spectrophotometric analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.47, ALogP 0.64, HBA 6, HBD 1, PSA 110.58, QED 0.4
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cccs1)C(=O)NCC#N
InChIKey: ATSAUOXACLHIAU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 357.46, ALogP 0.56, HBA 6, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N
InChIKey: ZBQDQDIFGSIQNP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N
InChIKey: QFGPBWRVGRVYGV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N
InChIKey: HPZTYPMDVWPMGS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2nnn[nH]2)s1)C(=O)NCC#N
InChIKey: BBRREBFQRGNSAL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 425.5, ALogP -0.26, HBA 9, HBD 3, PSA 170.59, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N
InChIKey: SFFJPWKTPDBMSC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)s1)C(=O)NCC#N
InChIKey: FNGYFLMRPLYNFW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCC#N
InChIKey: COHDBAOKWSPGSL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.52, ALogP 1.71, HBA 6, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc2ccsc2s1)C(=O)NCC#N
InChIKey: AJQHUNCVRFWZTR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.55, ALogP 1.77, HBA 7, HBD 2, PSA 116.13, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: NCDZABJPWMBMIQ-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of N-terminal 6-His-tagged rat full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 419.59, ALogP 4.34, HBA 5, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: YHIPNNUPWLSIQO-MVEZSNKKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using pNPP as substrate
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 561.69, ALogP 6.59, HBA 6, HBD 1, PSA 75.43, QED 0.18
Compound (SMILES): Nc1nc2c(-c3cccs3)nccc2[nH]1
InChIKey: MYOCPUSBKSPROQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1nc2c(-c3ccsc3)nccc2[nH]1
InChIKey: VHNMVIBGZONBAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1nc2c(-c3ccccn3)nccc2[nH]1
InChIKey: JZRNXAPRPJTGOG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding affinity to CAMKK2
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nc2c(-c3cnc4ccccc4c3)nccc2[nH]1
InChIKey: IEJOMJUTRBOWNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: ALOCKGIGFHCPRC-PIJZXYEFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin)
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1511.75
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: CZXPYCADSFGDOE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to N-terminal portion of human Brd2 containing bromodomain BD1 expressed in Escherichia coli at 16 degC by isothermal titration calorimetric analysis
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): C[S+]([O-])(CCN)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BCUGFLFNIATCJH-MQJQZHHKSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.4, ALogP -1.8, HBA 12, HBD 5, PSA 227.28, QED 0.23
Compound (SMILES): C[S+]([O-])(CCC(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VRWROWIJENLOTL-DWNRMBSWSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.4, ALogP -1.28, HBA 12, HBD 5, PSA 238.56, QED 0.22
Compound (SMILES): Nc1ncnc2c1sc1cccnc12
InChIKey: YFKSMVOYQWGJMD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: OIWPHFNDHLZVBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.47, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): CC(=O)OC1CCC(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: CSGMEJFYAZKTRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 0.91, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: NTVDMWAYKWUHOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCCC2)n(C)c1=O
InChIKey: YFQITQSJBLXADJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.45, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCCC2)n(C)c1=O
InChIKey: PBNRQXVUHNAMHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCC2=CCCCC2)n(C)c1=O
InChIKey: SWNYYOGHDZUOLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.43, ALogP 1.53, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: HXKSIAZEWSOTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.42, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3[C@H]2CC[C@H](O)CC2)n(C)c1=O
InChIKey: OWTYYHRZFHBGMQ-XYPYZODXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 333.39, ALogP -0.05, HBA 8, HBD 1, PSA 85.29, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@H](N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OJYXGJFSGZSAIZ-JOCQHMNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.43, ALogP 0.52, HBA 9, HBD 0, PSA 91.36, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: WAYDPNOZWCATPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 317.39, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: JWLHBUXUVJHRRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 289.34, ALogP 0.2, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC2CC2)n(C)c1=O
InChIKey: YRBJBKSUFQWHDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.34, ALogP 0.05, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCCCC2)n(C)c1=O
InChIKey: BMVNEXDBQUNWCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.42, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCC(O)CC2)n(C)c1=O
InChIKey: SUGFMEFUDZKJDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 319.37, ALogP -0.44, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3C2CCCCC2)n(C)c1=O
InChIKey: HRBBCJVEDBRVEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 303.37, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): NC(=O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RARSOSZGLZWADN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.44, ALogP 3.62, HBA 4, HBD 2, PSA 117.22, QED 0.37
Compound (SMILES): CC(C)[C@H](N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIKey: GTCSIQFTNPTSLO-RPWUZVMVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]ligand from recombinant human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.52, ALogP 4.64, HBA 4, HBD 2, PSA 117.22, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3C4CC5OC(=O)C3C5C4)nc2n(CCC)c1=O
InChIKey: NLHWPLSOXWSZEM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 1.37, HBA 7, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-JHOVWCEZSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P24347
Assay: Inhibition of MMP-11
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Sc1ccccc1OC(F)(F)F
InChIKey: CGPJRIXIBMANTN-PHCUSUGSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 768.75, ALogP 6.51, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: HFPUIOYUZROFHG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: KMFOKKGKNMQAAN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 437.5, ALogP 3.04, HBA 5, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12
InChIKey: UYBWOWHCXDBQRO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1
InChIKey: UZCZCOMLMMSRLY-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(Cl)ccc3n2)CC1
InChIKey: ZOLWRJUQMXEKEO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QJVMNACFDUTHPM-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CC(C)c1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: QNKCGRSWHZOKEA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 480.57, ALogP 3.55, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1
InChIKey: RFCOKHJVCFRICV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 3.73, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(F)cc3n2)CC1
InChIKey: YRYJOPMCJLSMNU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.48, ALogP 2.57, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(Cl)cc3n2)CC1
InChIKey: LGZGODIORQOSNB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: USGHRRVFKSLEJT-WVBUVRCRSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 60 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.65, ALogP 5.07, HBA 7, HBD 2, PSA 82.89, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 561.73, ALogP 2.62, HBA 5, HBD 3, PSA 110.85, QED 0.44
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IUJKXMIDCSUDHI-NNHILTQISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 676.86, ALogP 4.33, HBA 5, HBD 4, PSA 126.64, QED 0.19
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: WZTJFZPMDNYCQU-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human factor-13A
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: IQVDMFYVPSHFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.62, ALogP 4.34, HBA 7, HBD 0, PSA 84.86, QED 0.36
Compound (SMILES): CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 0.27, HBA 7, HBD 3, PSA 135.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: VGUHRTKUZHTCRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.59, ALogP 2.7, HBA 9, HBD 1, PSA 127.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: IVXKQJAJTVBVLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.64, ALogP 3.82, HBA 8, HBD 1, PSA 118.2, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: PHEOLIUHEOTOIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 514.66, ALogP 4.42, HBA 7, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N
InChIKey: YYEBYKCTUDXNMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 296.25, ALogP 2.1, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: YFPXBQYEWIXRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: HTYABFBMEWNERT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N
InChIKey: FIWUANPUEQNRJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.91, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3)c2)cnc1N
InChIKey: FVEKEQIPCZDRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.87, ALogP 2.68, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N
InChIKey: WFDFSRCBAVJPOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in C5a-stimulated mouse RAW 264.7 cells assessed as inhibition of AKT phosphorylation by ELISA
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.9, ALogP 2.55, HBA 7, HBD 3, PSA 136.3, QED 0.53