lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: YFXRITGJMFWXMO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)O)n1
InChIKey: KVTVWSRXECDHQR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.34, ALogP 3.46, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: XPTZYUYHLHWETQ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.15, ALogP 2.5, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: CVAINIUYHKSLAC-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 7143 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.26, ALogP 3.06, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2
InChIKey: GGNQGWGMXHHBCE-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.32, ALogP 3.93, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha ligand binding domain by fluorescence assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCC(C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-FAKGEDAQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC[C@@H](C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-ARGJGUSHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCC21
InChIKey: YAMCZETVXPUYSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 311.36, ALogP 1.85, HBA 5, HBD 1, PSA 95.69, QED 0.66
Compound (SMILES): NS(=O)(=O)Cc1ccc(NC(=O)C2CC=CCC2)cc1
InChIKey: KDVUBZRFHRDDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 294.38, ALogP 1.77, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIKey: MQDUECUFOWTTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.74, ALogP 2.69, HBA 4, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)c(F)c3)C2=O)cc1
InChIKey: HZDLZOOOGGUZNB-XKZIYDEJSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 463.49, ALogP 5.34, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: XUWCDBFDGBEVJM-FKKWPMSPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: GKLPVCJRSVXISG-FKKWPMSPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: PNMRXSQAVMPTHY-LHXREJDYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: ODTNQVHMMAUENS-LHXREJDYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: GZOZQRBTIHMMDT-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: RWERMHDAZTZHFC-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(F)c3)S/C2=N\c2ccccc2)cc1
InChIKey: ZXJIAFBTLXRCMU-HXGGSSIYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
InChIKey: ATLOZOFUVNDOGJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.45, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: LQPOBZQTJQYWPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 3.25, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: RVVUDOUAVPTCLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.17, ALogP 3.66, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: ZUBOEZVHUJULCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.26, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: GNYGUGSAEOIONU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.72, ALogP 3.55, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
InChIKey: VKQCBCMAFAIWOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 250.3, ALogP 3.21, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCCc4ccccc4)c3)C2=O)cc1
InChIKey: VWNXWKPADCLXKM-KQWNVCNZSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCCc4ccccc4)cc3)C2=O)cc1
InChIKey: PMDRYSJTYCYSEO-KQWNVCNZSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: WQZGOXPSAHKXCR-JLPGSUDCSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: XIXABZPDIHSQNK-JLPGSUDCSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: IBDLCELOQLYTQF-UCQKPKSFSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: MEHYTLVEAKJZIG-UCQKPKSFSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1ncccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: PJHLFDHNSCEUHH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.1, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)ccc2n1
InChIKey: MGXKAGFNCFDKPU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.45, ALogP 5, HBA 4, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc(N(C)C)cc4)c3)ccc2n1
InChIKey: PLJVCYPAXNKNKW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 396.49, ALogP 5.11, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)COc3ccc(OCc4ccccc4)cc3)ccc2n1
InChIKey: GFIWCUVRRWFESB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.46
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 952.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cnc5ccccc5c4)cc3)ccc2n1
InChIKey: ANFMYRKZJHLOSU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cncc5ccccc45)cc3)ccc2n1
InChIKey: PGHNOSVSTPOXIT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5cccnc45)cc3)ccc2n1
InChIKey: RCNCHPFUXGOZGH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc5ncccc5c4)c3)ccc2n1
InChIKey: JLKMHPQPJGBCMF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cnc5ccccc5c4)c3)ccc2n1
InChIKey: NYJRNGVGQKPVRE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cncc5ccccc45)c3)ccc2n1
InChIKey: VXBMJGKJUKMXBQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5ncccc45)c3)ccc2n1
InChIKey: OZSUUDMPEBQBRO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5cccnc45)c3)ccc2n1
InChIKey: NXRPTEFIGACZTL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C(F)(F)F)ccc2n1
InChIKey: HOFPMWLVJOCYDY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 4.72, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RIQJMJBCFFXAJI-JXMROGBWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2n1
InChIKey: GTACRKCNWXMANA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4nc(C)cc(N)c4c3)cc2c1
InChIKey: LFUWVWQSTXWMLN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 346.39, ALogP 3.87, HBA 4, HBD 3, PSA 93.03, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: DVRYCISNGRIQDW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 353.43, ALogP 5.04, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccnc4)cc3)ccc2n1
InChIKey: NJNVKCVHTIPQFP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.41, ALogP 4.44, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): CC(C)(O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OCF)n2)ccc1Cl
InChIKey: SKEDRVPSLUBJPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.87, ALogP 4.52, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: UFCHSFMYFXETIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.88, ALogP 4.22, HBA 6, HBD 2, PSA 80.16, QED 0.6
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: MPJHIEDOYLRDLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: VRKJPABSKAXYBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2O)c(O)c(C(C)(C)C)c1
InChIKey: XTKKQXQJBUOSMA-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 assessed as conversion of arachidonic acid to PGH2
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.48, ALogP 4.46, HBA 4, HBD 3, PSA 81.92, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIKey: UEHOZCUBIBMWLP-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 assessed as conversion of arachidonic acid to PGH2
Measurement: IC50 = 25480 nM (pChEMBL 4.590000152587891)
Descriptors: MW 352.48, ALogP 4.75, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCCCOc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: LBTNVOYZSMLSOC-QBOGKVSWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 700.88, ALogP 6.22, HBA 9, HBD 4, PSA 141.95, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIKey: GRNBKBZWMMRNLG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 10.32 nM (pChEMBL 7.989999771118164)
Descriptors: MW 672.82, ALogP 5.44, HBA 9, HBD 4, PSA 141.95, QED 0.08
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: TTWLNSHTBPTSHV-DZIGDOIQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.48, ALogP 4.8, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: SIGYNICWUVIPKP-JPVHLGFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.48, ALogP 4.82, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC[C@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: LHXJYHZPNIJDNM-DZIGDOIQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.48, ALogP 5.83, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC1C[C@H](C)C2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1
InChIKey: XBTNMOPAIXKVGQ-BWZBSFTKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.51, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2CO
InChIKey: CAHMJFUNCWFAGI-AKHDSKFASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 284.4, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](Cc3ccccc3)OC2)cc1
InChIKey: LKOFLYSQAVPDDB-HKUYNNGSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 297.4, ALogP 3.27, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GMAHTHKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): Oc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: YDGJPDWCABYRPM-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.5, ALogP 4.51, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: GPYMZVYTFCGLID-ZCYQVOJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.52, ALogP 4.82, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Fc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: MUHVQIZXOQDYCC-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.49, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): c1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FVTVZPSASHCSPZ-GGAORHGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 359.47, ALogP 4.47, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): c1ccc(CCN[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RGYZGJKKKYQJQI-RPWUZVMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.5, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1
InChIKey: UFHBQMAIVKLQNU-SMIHKQSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.48, ALogP 4.11, HBA 4, HBD 3, PSA 61.72, QED 0.56
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1
InChIKey: BAVJQCBHZFZKNS-AHWVRZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 435.51, ALogP 5.37, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: YFHIQNNCHHVSLK-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 408.49, ALogP 5.02, HBA 3, HBD 2, PSA 47.28, QED 0.56
Compound (SMILES): CN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPFFEMHJNMAEKB-YQOHNZFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1151.42
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: DYAJSMZCHHYRQQ-ZCYQVOJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 387.52, ALogP 5.25, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](CCC(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IBPAMTCOLSYHRP-AHWVRZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-dopamine from rat striatum DAT after 5 mins
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.55, ALogP 5.64, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIKey: RURPYDOTPJEGPP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 308.37, ALogP 3.14, HBA 4, HBD 3, PSA 87.56, QED 0.53
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIKey: NSASWBYEPOLHJW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccc5ccccc5c4)c3c2c(=O)[nH]1
InChIKey: KSVRMBKBKVMXGU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: HOGGTFYJJSMIOH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.31, HBA 7, HBD 6, PSA 186.21, QED 0.16