lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCn1cc(CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)nn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JZNBESDGRVANJA-VSTLQYSKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Competitive inhibition of PCAF (unknown origin) using histone H3 derived peptide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 2209.1
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCn1cc(CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)nn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FUFLPDYFVBCRHT-VSTLQYSKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) using histone H3 derived peptide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 2129.12
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: YFXRITGJMFWXMO-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 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cl)cc2C(=O)O)n1
InChIKey: VJLDBOFFCWJBGO-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.71, ALogP 2.99, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C)n2)c(C(=O)O)c1
InChIKey: ISJUGEUIJOHRQC-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 = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.29, ALogP 2.65, 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 = 1048 nM (pChEMBL 5.980000019073486)
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: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIKey: HYLYCYQXJVPDAK-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.26, ALogP 2.25, HBA 5, HBD 2, PSA 122.43, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Br)ccc2C(=O)O)n1
InChIKey: IGEMKSYEPSTRAZ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C(F)(F)F)ccc2C(=O)O)n1
InChIKey: OVLZMNNJQMDMRO-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)n1
InChIKey: RGPYTJUGAIXXRM-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.15, ALogP 3.65, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C)c(C)cc2C(=O)O)n1
InChIKey: DICAYJOXNVIRMY-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 = 3238 nM (pChEMBL 5.489999771118164)
Descriptors: MW 284.32, ALogP 2.96, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)c1
InChIKey: JHTIKNRRWRFZAF-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.17, ALogP 3.71, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(O)c1cc(Br)ccc1C(=O)Nc1ccccn1
InChIKey: JZIRRIPVKIVFAH-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 = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.13, ALogP 2.79, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(O)c1cc(Br)ccc1C(=O)Nc1cccc(Cl)n1
InChIKey: PWIQBQDVHUEOJB-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.57, ALogP 3.45, HBA 3, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Br)cc2C(=O)O)c1
InChIKey: LZLNXCIQFRZLCM-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 = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc(Br)cc1C(=O)O
InChIKey: GECWRDBPXLCGLO-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)cn1
InChIKey: QREVNDHHRYLAOW-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2C(=O)O)ccn1
InChIKey: VUEVZNCCLVVJSD-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: XPTZYUYHLHWETQ-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 = 490 nM (pChEMBL 6.309999942779541)
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 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.26, ALogP 3.06, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIKey: SYQWKHIXWNHJAX-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.29, ALogP 3.67, HBA 3, HBD 2, PSA 79.29, 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: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.32, ALogP 3.93, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12
InChIKey: YPJLUCAXHFPZJD-ZDUSSCGKSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.36, ALogP 2.4, HBA 5, HBD 3, PSA 99.77, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(O)c2c1C(=O)C=CC2=O
InChIKey: ZURGQHPGRJXQFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 1, PSA 80.67, QED 0.58
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 LBD (T225 to T462 residues) by fluorescence quenching assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
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), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXRalpha in rat RK3E cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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 RXRalpha in rat RK3E cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1c(Br)sc2c(C(N)=O)cnc(N)c12
InChIKey: XOCIKHBNJPNVBV-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.15, ALogP 2.05, HBA 4, HBD 2, PSA 82, QED 0.84
Compound (SMILES): NC(=O)c1cnc(N)c2cc(Br)sc12
InChIKey: KBJKAURPHBWEOT-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 272.13, ALogP 1.74, HBA 4, HBD 2, PSA 82, QED 0.83
Compound (SMILES): NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
InChIKey: VOGMWPBBHVVUAW-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 236.26, ALogP 0.08, HBA 5, HBD 3, PSA 125.09, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
InChIKey: ILIWEGCPHDAYHC-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.29, ALogP 1.15, HBA 6, HBD 2, PSA 108.3, QED 0.81
Compound (SMILES): CCNC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
InChIKey: JGOCMINENPDGCP-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 264.31, ALogP 0.73, HBA 5, HBD 3, PSA 111.1, QED 0.76
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3ccn[nH]3)sc12
InChIKey: YDOYIODASVXDAE-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 259.29, ALogP 1.37, HBA 5, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N)c2c(Br)csc12
InChIKey: YTXWXXQUOQJOMX-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 272.13, ALogP 1.74, HBA 4, HBD 2, PSA 82, QED 0.83
Compound (SMILES): NC(=O)c1cnc(N)c2c(C(N)=O)csc12
InChIKey: ZGGXVIZUJOVJHQ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 236.26, ALogP 0.08, HBA 5, HBD 3, PSA 125.09, QED 0.68
Compound (SMILES): CN1CNc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CNSCONHVBQJXDB-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 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.77, ALogP -0.01, HBA 5, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCC21
InChIKey: YAMCZETVXPUYSM-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 = 23 nM (pChEMBL 7.639999866485596)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC[C@H](C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-KWACTLEVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXRalpha in rat RK3E cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-GIZXNFQBSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)CNC(=O)c2cnc3c(=O)[nH]c(N)nc3n2)cc1OC
InChIKey: KFVYHMMSDSVAAW-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 427.42, ALogP -0.6, HBA 9, HBD 4, PSA 174.21, QED 0.37
Compound (SMILES): Nc1nc2nc(C(=O)NCCC(=O)NCc3ccccc3)cnc2c(=O)[nH]1
InChIKey: ZNCJTLXUAAIELP-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 367.37, ALogP -0.27, HBA 7, HBD 4, PSA 155.75, QED 0.47
Compound (SMILES): Nc1nc2nc(C(=O)NCCCC(=O)Nc3ccccc3)cnc2c(=O)[nH]1
InChIKey: WVLZEAVKIUEEBF-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 367.37, ALogP 0.44, HBA 7, HBD 4, PSA 155.75, QED 0.46
Compound (SMILES): Nc1nc2nc(C(=O)NCCNC(=O)Cc3ccccc3)cnc2c(=O)[nH]1
InChIKey: PRPFVMZGALCUIU-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 367.37, ALogP -0.62, HBA 7, HBD 4, PSA 155.75, QED 0.42
Compound (SMILES): Nc1nc2nc(C(=O)NCCCNC(=O)c3ccccc3)cnc2c(=O)[nH]1
InChIKey: YYOHGXMMEJYSEY-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 367.37, ALogP -0.15, HBA 7, HBD 4, PSA 155.75, QED 0.44
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=S)NCCc3ccccc3)cnc2c(=O)[nH]1
InChIKey: LVYGOXDHEZQPLU-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.44, ALogP 0.18, HBA 7, HBD 4, PSA 138.68, QED 0.44
Compound (SMILES): Nc1nc2nc(C(=O)NCCC(=S)NCc3ccccc3)cnc2c(=O)[nH]1
InChIKey: VZROGSIMICDYAQ-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 383.44, ALogP 0.53, HBA 7, HBD 4, PSA 138.68, QED 0.45
Compound (SMILES): Nc1nc2nc(C(=O)NCCNC(=S)Cc3ccccc3)cnc2c(=O)[nH]1
InChIKey: CXODYKJHHLOOEH-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.44, ALogP 0.18, HBA 7, HBD 4, PSA 138.68, QED 0.35
Compound (SMILES): Nc1nc2nc(C(=O)NCCNC(=S)Nc3ccccc3)cnc2c(=O)[nH]1
InChIKey: UUWAPATXKONSKU-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 384.43, ALogP 0.01, HBA 7, HBD 5, PSA 150.71, QED 0.3
Compound (SMILES): Nc1nc2nc(C(=O)NCCNC(=O)OCc3ccccc3)cnc2c(=O)[nH]1
InChIKey: FJTRYGAGSOPOQZ-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor bean ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.37, ALogP -0.05, HBA 8, HBD 4, PSA 164.98, QED 0.43
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
InChIKey: ATLOZOFUVNDOGJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 10529 nM (pChEMBL 4.980000019073486)
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: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
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: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Noncompetitive inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: FMQDUWHUNHYION-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 321.38, ALogP 3.32, HBA 4, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccccc3Cl)ccc2n1
InChIKey: KUWITRRRTWJWEH-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 325.8, ALogP 3.96, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1ccccc1CCCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RRBWARKCKQZWSS-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 349.43, ALogP 4.1, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1ncccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: PJHLFDHNSCEUHH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 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): COc1ccncc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: SKTZUJXBBMFYSO-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): COc1ccsc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: HFSAYBUCPISHDM-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 341.44, ALogP 3.77, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2n1
InChIKey: QDUURMOCNHCNJJ-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 336.35, ALogP 3.5, HBA 5, HBD 3, PSA 98.5, QED 0.67
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: DESXZWFECCAMDZ-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 368.44, ALogP 5.44, HBA 3, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: GMABWOBIAJLEQW-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.37, ALogP 3.78, HBA 4, HBD 3, PSA 89.27, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: YZUPESIQOXCRSA-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.41, ALogP 3.95, HBA 5, HBD 3, PSA 106.34, QED 0.61
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2n1
InChIKey: PCHQUGVDOUEULT-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 310.33, ALogP 3.91, HBA 3, HBD 3, PSA 80.04, QED 0.67