lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: WXLRHTRHXMQDDM-SEADGHMKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HEK293 cells assessed as transcriptional activity after 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.75, ALogP 6.1, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: WXLRHTRHXMQDDM-YBQFBETBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HEK293 cells assessed as transcriptional activity after 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.75, ALogP 6.1, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: TUPNTIPXRHKAND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1cccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: LRXWJPVDBJVSNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc2c(NCC3CCN(C)CC3)c(Cl)cnc2[nH]1
InChIKey: IYQSKDMFSFWHNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(F)c4)nc23)CC1
InChIKey: XRUKZVGICFRAAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.86, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc23)CC1
InChIKey: JNBQEQNFVNJYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(S(C)(=O)=O)c4)nc23)CC1
InChIKey: AFGFVYNCYAUORQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: HNAYBEGORFVABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.93, ALogP 4.05, HBA 6, HBD 2, PSA 75.3, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: WYXKVCBANXZZQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 399.93, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: VHEJPABHDQBDDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.89, ALogP 4.18, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: AYCQUAHWVZPZPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.33, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(NCCO)c(Cl)cnc3[nH]2)cc1
InChIKey: LRHBBOPESUUFOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.76, ALogP 2.69, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COCCNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: HAWVTHKSEAHDOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.79, ALogP 3.35, HBA 5, HBD 2, PSA 72.06, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YCSYRANYCZGGLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 371.87, ALogP 3.79, HBA 5, HBD 2, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C(C)=O)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HSYCBDIXSNVPHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 3.71, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YNNNBSQQVGIBKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: UBSGGBCEFHAFLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 372.86, ALogP 3.67, HBA 5, HBD 2, PSA 72.06, QED 0.71
Compound (SMILES): COCCN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(OC)cc4)nc23)CC1
InChIKey: OPJRMKPTAUFGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.95, ALogP 4.06, HBA 6, HBD 2, PSA 75.3, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: LQESLWZNQGGWHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(N(C)CC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QOMFBAOWCMRJLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.9, ALogP 3.72, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: RFGCDSADQPSTSR-PXIOBPQKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay
Measurement: ED50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 452.63, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: RFGCDSADQPSTSR-DQGXBTQFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay
Measurement: ED50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 452.63, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: ITEJLGRCCCYASD-HALQZYIMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay
Measurement: ED50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 440.62, ALogP 5.78, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C[C@@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: ITEJLGRCCCYASD-XAIYVRTCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay
Measurement: ED50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 440.62, ALogP 5.78, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: QESBUJOCCNPAGM-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 639.68, ALogP 4.68, HBA 12, HBD 0, PSA 143.75, QED 0.07
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: YFLAPSGWFZRDPH-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 621.69, ALogP 4.54, HBA 12, HBD 0, PSA 143.75, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)cc1OC(C)=O
InChIKey: QDVOVMDRCGSSHA-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 689.69, ALogP 5.56, HBA 12, HBD 0, PSA 143.75, QED 0.06
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIKey: NCAJXGYQGGKOJU-OMCISZLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 714.62, ALogP 5.69, HBA 12, HBD 0, PSA 143.75, QED 0.06
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIKey: MRFWDBCFIGASGO-LNKIKWGQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 701.58, ALogP 4.54, HBA 12, HBD 1, PSA 169.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: BWORMQUAGDJQCG-LNKIKWGQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 640.67, ALogP 3.92, HBA 12, HBD 1, PSA 169.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: RJAVEKISNFNUKD-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.68, ALogP 3.78, HBA 12, HBD 1, PSA 169.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: SVZXXIMBDHIMHF-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 654.7, ALogP 4.31, HBA 12, HBD 1, PSA 169.77, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: ZRSLTYQNGUAXTK-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 636.71, ALogP 4.17, HBA 12, HBD 1, PSA 169.77, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIKey: ISHRWFHSYGSUJA-RIYZIHGNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 537.62, ALogP 4.1, HBA 10, HBD 2, PSA 131.61, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(Br)cc2)cc1
InChIKey: JQXRDICUKMKSEW-LNKIKWGQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 630.54, ALogP 5.25, HBA 10, HBD 2, PSA 131.61, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIKey: DXYAYWHIYCPLTL-LNKIKWGQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 569.64, ALogP 4.63, HBA 10, HBD 2, PSA 131.61, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIKey: AOJLCKAGSOKLCP-NTUHNPAUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.61, ALogP 3.34, HBA 10, HBD 3, PSA 157.63, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIKey: CQDKYCVCYZWZRH-RIYZIHGNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 552.63, ALogP 3.73, HBA 10, HBD 3, PSA 157.63, QED 0.09
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: DOFAPWKNJKOEES-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 638.7, ALogP 4.25, HBA 11, HBD 1, PSA 146.55, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIKey: GTYNQOGINKDAST-OMCISZLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 713.63, ALogP 5.26, HBA 11, HBD 1, PSA 146.55, QED 0.07
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: JGJCEFSNGGQSOF-OMCISZLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 652.73, ALogP 4.64, HBA 11, HBD 1, PSA 146.55, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIKey: TYIXEVDIWPISAZ-LNKIKWGQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 700.59, ALogP 4.12, HBA 11, HBD 2, PSA 172.57, QED 0.08
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) by ADP-Glo assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIKey: ZGWZMIIQVITDKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.72, ALogP 4.97, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NC(C)c3ccccc3)cc12
InChIKey: FQUHBSCFHGGWQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.4, ALogP 3.82, HBA 5, HBD 2, PSA 96.3, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(ccc4c(C)cc(=O)oc43)oc2=N)c(OC)c1
InChIKey: ZJRBVJALNVWYRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.42, ALogP 3.27, HBA 7, HBD 2, PSA 114.76, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3Br)cc12
InChIKey: RDRHSWAZLFORIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.26, ALogP 4.02, HBA 5, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3cccc(Br)c3)cc12
InChIKey: NNLAJSUPDKVLFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.26, ALogP 4.02, HBA 5, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3Cl)cc12
InChIKey: WHHWSDAZRVRYPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.81, ALogP 3.91, HBA 5, HBD 2, PSA 96.3, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3cccc(Cl)c3)cc12
InChIKey: BNIZIDOQRRXXPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.81, ALogP 3.91, HBA 5, HBD 2, PSA 96.3, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIKey: UMTKCFJRDJJORY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.48, ALogP 4.55, HBA 5, HBD 2, PSA 96.3, QED 0.38
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: JBAJEOIIKJZOMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.42, ALogP 3.14, HBA 7, HBD 2, PSA 114.76, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)Nc3ccccc3[N+](=O)[O-])cc12
InChIKey: ONWGINPDIZHZJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 391.34, ALogP 3.49, HBA 7, HBD 2, PSA 139.44, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ONXOLONSBJTOEF-DQEYMECFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 516.57, ALogP 5.63, HBA 6, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: IHYUWEFWDRDISB-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.5, ALogP 3.3, HBA 6, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: FQGJDGJXEZTKDW-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in calcium mobilization incubated for 10 mins by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.5, ALogP 2.36, HBA 7, HBD 2, PSA 94.2, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)c(C(=O)N[C@H]1CCOC[C@@H]1O)cn2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: LFFQWOVZSJTNST-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 445.52, ALogP 2.67, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-c3cc[nH]n3)cc2)c2cccnc12
InChIKey: DVQIVEMLCDIXIH-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.47, ALogP 2.35, HBA 6, HBD 3, PSA 105.06, QED 0.46
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIKey: AWBQGALJVKBYPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.71, ALogP 5.11, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)ccc(F)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: RKROEMYBMQHKQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.75, ALogP 5.28, HBA 8, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(Cl)c(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIKey: OILKPXUBRGRVPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 635.17, ALogP 5.62, HBA 8, HBD 2, PSA 99.57, QED 0.29
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)c(Cl)c1NC(=O)c1cc2c(s1)CCCC2
InChIKey: MFGLLIAYPYACQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 631.2, ALogP 5.79, HBA 8, HBD 2, PSA 99.57, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)[nH]n1
InChIKey: IJRFZGHNQDHMLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.61, ALogP 4.6, HBA 8, HBD 3, PSA 107.94, QED 0.32
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4F)n[nH]c3=O)cc2C1
InChIKey: HJGDHPGHCPMSNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.56, ALogP 4.57, HBA 8, HBD 3, PSA 107.94, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1
InChIKey: YVDMQSQHLIBTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.64, ALogP 4.91, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): O=C1c2nnn(-c3cnccn3)c2CCN1Cc1cccc(C(F)(F)F)c1Cl
InChIKey: MBJZMFALJKMUMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.77, ALogP 2.93, HBA 6, HBD 0, PSA 76.8, QED 0.67
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: CISLNJILBFCUJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.83, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC1CCCN(CCCCCOc2ccc(Cl)cc2)C1
InChIKey: GPTIYOZHRGPQPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC1CCN(CCCCCOc2ccc(Cl)cc2)CC1
InChIKey: OZPNEALQKHYBAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCCC2)cc1
InChIKey: GRIAEUIELDSSBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCC2)c1
InChIKey: LXKXCCJFOWBMCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1
InChIKey: WBOGZBAYZRFZSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2cccc(Cl)c2)CC1
InChIKey: UPPYCJOYNPALJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCCC2)c1
InChIKey: QDDJKEVJOXDPMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCC2)cc1
InChIKey: SASRGIJMOUBETC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1
InChIKey: LDQMGOJCUMEESA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: QOQMTYKSXCQWFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: BFIRIFRGFKIGFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCC2)c1
InChIKey: INFPAWWZLAODKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2cccc(Cl)c2)C1
InChIKey: QVTJBLMDJBZOAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2cccc(Cl)c2)CC1
InChIKey: YSGPRIFLIJFIDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCCC2)c1
InChIKey: ZIDOLPDWARBWCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCC2)cc1
InChIKey: BNRCWTHOFLFDDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1
InChIKey: KCDBGISMCSMDRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: XPZSFEKMWDEMKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCCC2)cc1
InChIKey: RIFYNBIQUGNAIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CC(N)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: FZUPRLOBRQXBKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 508.55, ALogP 2.24, HBA 9, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(C(=O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: BKDPVDLFRZUFJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.52, ALogP 2.95, HBA 9, HBD 2, PSA 124.56, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(C(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HPPWFRFBBQNSJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.54, ALogP 2.8, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: ZPBDYWBATZCPHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT1 (193 to 741 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 309.37, ALogP 3.47, HBA 4, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N4CCCCC4)cc3)nc2c1
InChIKey: RHCRUCFKSJDMPS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT1 (193 to 741 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.43, ALogP 4.4, HBA 4, HBD 1, PSA 58.22, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: IMKTXHFRKFJLHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 52910 nM (pChEMBL 4.28000020980835)
Descriptors: MW 351.41, ALogP 3.24, HBA 5, HBD 1, PSA 67.45, QED 0.73
Compound (SMILES): C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-IZCSWSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IFQGCFSQXXEGDT-XUHKJIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KNDVUJIQAHBHEY-UKSSEWCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PUYNIQHFJMOUPW-UKSSEWCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1=C[C@@]2(C)C(=CC1=O)[C@@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BLSPBNOFGCSCTB-YOFCNZEHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.32, ALogP 4.63, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C[C@]12C[C@@H](Cl)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AHGJXKIDQVPEIT-YOTXKYLOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.86, ALogP 4.3, HBA 2, HBD 0, PSA 34.14, QED 0.62