lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: QKISOARUVMZJSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 278.31, ALogP 0.29, HBA 6, HBD 0, PSA 86.74, QED 0.72
Compound (SMILES): O=S1(=O)CC(O)c2ccc(O)cc2O1
InChIKey: XHZPEFRRQPBHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 216.21, ALogP 0.15, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: NMWQQXCJOMCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 276.29, ALogP 0.72, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2ccc(O)cc2O1
InChIKey: CAFMYROGFUAKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: FJVKKCZTNRYTJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: XDDWGQLYYBIFHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 214.24, ALogP 0.96, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: HMLXTHOWRLWCMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 242.25, ALogP 0.88, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: LDFICSNAQJIMKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.8, ALogP 2.75, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: MZEPASVDHPQJEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 397.25, ALogP 2.86, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: UCVDYONFYVVGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 240.24, ALogP 1.3, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: ADCUURKSMOIEGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 350.78, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: YYTIYHOTAWNLMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 395.23, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CN(C)CCNCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: RNJZBFCKSYWVBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.63, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: UCCNPKCKOIQIAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.02, HBA 5, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: IKXSHOOFJBVKNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.8, HBA 5, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: PDNHJKLSBCGGCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.56, ALogP 3.58, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2ncccc12
InChIKey: LGDFHDKSYGVKDC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 715.4, ALogP 1.47, HBA 16, HBD 6, PSA 302.27, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: VPVRYPAYFDGMSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.83, ALogP 7.48, HBA 5, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: GMJBHVCHBXJWGH-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.58, ALogP 5.6, HBA 5, HBD 2, PSA 67.48, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-NRFANRHFSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CS2)cc1
InChIKey: FXCUYPUWZLTQGM-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.52, ALogP 4.16, HBA 6, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-HXUWFJFHSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: SUNUIMAYURCXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.74
Compound (SMILES): Nc1cc(CO)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: WIVCFIBOZTTXER-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.48, HBA 7, HBD 4, PSA 126.05, QED 0.33
Compound (SMILES): Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: APYLFXUAZAGFCK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.59, ALogP 5.34, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: GYRGLLYUHKTDTO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.68, HBA 7, HBD 4, PSA 143.12, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: AMDUCWJBYRMCNV-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.64, ALogP 4.84, HBA 6, HBD 4, PSA 141.91, QED 0.25
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: JLIOMTJQMCMPRL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 494.56, ALogP 3.45, HBA 5, HBD 4, PSA 132.68, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3c[nH]c4ccccc34)N2)cc1
InChIKey: LOSMQVNNNADUOB-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.52, ALogP 3.19, HBA 5, HBD 5, PSA 124.4, QED 0.29
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1ccccc1
InChIKey: PBZSSSTWPPXXEK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.52, ALogP 2.97, HBA 5, HBD 3, PSA 116.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3ccccc3)N2)cc1
InChIKey: ZOVGTEFLPRZPLH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.48, ALogP 2.71, HBA 5, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(c3ccccc3)N2)cc1
InChIKey: HMTJEOJSDFUEKT-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.45, ALogP 2.84, HBA 5, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3c[nH]c4ccccc34)CS2)cc1
InChIKey: CIZCXDIBSSIJRG-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.64, ALogP 5.95, HBA 5, HBD 3, PSA 83.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: WRYXQFHJMFMAQK-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.6, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): Nc1cc2ccccc2cc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: NPMWQFIEKSOOIB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: QXDJXSIISWTLSY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 472.55, ALogP 5.65, HBA 6, HBD 3, PSA 105.82, QED 0.26
Compound (SMILES): Nc1cc(Br)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HVBRKVJKJHSESN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.35, ALogP 4.75, HBA 6, HBD 3, PSA 105.82, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: KFRUOFXRWUHHPE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.48, ALogP 3.99, HBA 7, HBD 3, PSA 115.05, QED 0.38
Compound (SMILES): Nc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: LOHHXXUJDXQQPM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.45, ALogP 3.69, HBA 7, HBD 4, PSA 126.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccc(C(=O)O)cc3)n[nH]c2c1
InChIKey: FOMWYZMFUGYYLZ-ADFPNGHDSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 407.43, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: BPGUPPRJBLLMOX-JDCCHMEXSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: CPIOXRCBBSICIO-SLUIUKIVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: OLRQMHGOBAYXHZ-FPQBULDBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.46, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: ZGEQGZFSJZJWAR-JNJFRLMHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: VFYXAFQACZHFRL-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.85, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: QDBKDMHYYVPUJY-UJPRRALESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.44, ALogP 4.93, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: DOLNBRDFBGDLQN-VGKQJACHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: YKIVNICLNFURQO-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.41, ALogP 4.33, HBA 4, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIKey: YJKHNFBXHIHRMJ-WRMRRPGHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.42, ALogP 5.23, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: UPAQROHCJDLJNE-JBFZHCRBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 450.54, ALogP 5.3, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2nn[nH]c2c1
InChIKey: PXBQEMZXNXEANC-YRNVUSSQSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2[nH]ncc2c1
InChIKey: HKGXDXUDOHQKPM-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-ACAGNQJTSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: ULXYLHILBRICFA-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: LFKWPZDAYPDIKU-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: KFZCNVWXULQFPN-MKMNVTDBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: UXFLFGRXPDAOOG-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc2cn[nH]c2c1
InChIKey: QFMBWTHKAIYHLD-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccc2)cc1
InChIKey: YOTOLLDMPKUKJI-ZNTNEXAZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(Br)cc1
InChIKey: GFIMEKUFCRTWGH-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.3, ALogP 5.55, HBA 3, HBD 1, PSA 45.48, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: LNPHHOCWZOSXKI-YYDJUVGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.33, ALogP 5.86, HBA 3, HBD 1, PSA 45.48, QED 0.33
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIKey: QRJKRUIJMCAZBY-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.33, ALogP 4.86, HBA 4, HBD 1, PSA 54.59, QED 0.36
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-CCFHIKDMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-MXVPUGLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-MXVPUGLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-UHULTCERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-KQIHHXPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KYKYGQALCGZAPI-KQIHHXPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 780.41, ALogP 5.69, HBA 8, HBD 3, PSA 146.68, QED 0.18
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=c1c(O)ccccc1-c1ccc2ccccc2c1
InChIKey: ZAJVVUCLCLFUFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 248.28, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)cc1
InChIKey: QQFALFLKEBDAGL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2ccccc(O)c2=O)c1
InChIKey: FJYSWTJLXWKKCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)c(OC)c1OC
InChIKey: YTKNXWWUDKLVLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 288.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2)cccc1O
InChIKey: MAAPIYPCXMEMAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(O)c(=O)c2)cc1
InChIKey: ONWOFQLLGGJDEH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 8361 nM (pChEMBL 5.079999923706055)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2cccc(O)c(=O)c2)c1
InChIKey: PRPHVLPFKCLRHC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 11204 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CC(C)(C)c1cccc(O)c(=O)c1
InChIKey: YCJXIOAKVCHNQZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 806.13 nM (pChEMBL 6.090000152587891)
Descriptors: MW 178.23, ALogP 2.05, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)c1cccc(O)c(=O)c1
InChIKey: QSELYFLDJMFIRZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 6115 nM (pChEMBL 5.210000038146973)
Descriptors: MW 178.23, ALogP 2.27, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=c1cc(C2CCCC2)cccc1O
InChIKey: GWRCCABSMRGDID-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 990.23 nM (pChEMBL 6)
Descriptors: MW 190.24, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(C(C)C)cc1=O
InChIKey: DNORQMNGHAZBGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 178.23, ALogP 2.18, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-CYVLTUHYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIKey: SEHUTCGJEJEBDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: BAFPXHFNDNHTER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 267.33, ALogP 3.29, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C1CCCc2nc(Nc3cccc(Cl)c3)ncc21
InChIKey: PSIUKUAVWWOLJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 273.72, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2cc(-c3cccc4nnsc34)oc12
InChIKey: WFHQLAWBICSWPO-HDJSIYSDSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.51, ALogP 4.42, HBA 9, HBD 2, PSA 115.88, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12
InChIKey: IXXBWYJJOYSCNJ-JOCQHMNTSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.95, ALogP 5.07, HBA 9, HBD 2, PSA 115.88, QED 0.38
Compound (SMILES): N#Cc1c(-c2cccc3nnsc23)oc2c(N)ncc(-c3cnn([C@H]4CC[C@H](O)CC4)c3)c12
InChIKey: RUNVBUSNWGRNAS-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.52, ALogP 4.29, HBA 10, HBD 2, PSA 139.67, QED 0.41
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(-c3cccnc3)c(-c3cccc4nnsc34)oc12
InChIKey: LTQRMOSYFBRQRH-IYARVYRRSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.6, ALogP 5.48, HBA 10, HBD 2, PSA 128.77, QED 0.32
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(-c3cncs3)c(-c3cccc4nnsc34)oc12
InChIKey: QWDMOLLUOYFWOV-SHTZXODSSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.62, ALogP 5.54, HBA 11, HBD 2, PSA 128.77, QED 0.31
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(CF)c(-c3cccc4nnsc34)oc12
InChIKey: VLSKNLVBBCEHSR-HDJSIYSDSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.53, ALogP 4.89, HBA 9, HBD 2, PSA 115.88, QED 0.39
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(C(F)F)c(-c3cccc4nnsc34)oc12
InChIKey: CQMWAJCVQYHQCJ-JOCQHMNTSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.52, ALogP 5.36, HBA 9, HBD 2, PSA 115.88, QED 0.35