lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: VFRCXEHNAFUTQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.25, ALogP 0.11, HBA 4, HBD 3, PSA 104.73, QED 0.68
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: FQGKJLJYDGWNPW-BBRMVZONSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.44, ALogP 0.73, HBA 6, HBD 3, PSA 122.83, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: CPFLNRGVTFXXMN-WFASDCNBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.41, ALogP 0.64, HBA 5, HBD 4, PSA 133.83, QED 0.5
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C
InChIKey: QSVHHRURRYWSQZ-CBAPKCEASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.31, ALogP -1.24, HBA 5, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
InChIKey: JRDYDYXZKFNNRQ-XPUUQOCRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.28, ALogP -1.32, HBA 4, HBD 4, PSA 121.52, QED 0.46
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: ZBJJNBPLSVMNMG-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: SFQBHXHTLJQFQF-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIKey: IXVMQUJQUNFXIK-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-SFHVURJKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1N
InChIKey: BUBLMWQDUODHGD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 2.97, HBA 5, HBD 3, PSA 90.28, QED 0.57
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cccc(F)c1
InChIKey: XHSBGOCHLWEZIE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 6203 nM (pChEMBL 5.210000038146973)
Descriptors: MW 541.63, ALogP 5.17, HBA 5, HBD 4, PSA 105.39, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)C)on1
InChIKey: DGTHZVANBQORTH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.67, ALogP 5.14, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)[nH]n3)cc2C)no1
InChIKey: CJFGEFVVORFDMA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 542.64, ALogP 4.58, HBA 7, HBD 4, PSA 131.42, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)[nH]n3)cc2C)no1
InChIKey: RFGBGVONINGLAB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 5642 nM (pChEMBL 5.25)
Descriptors: MW 528.62, ALogP 4.33, HBA 7, HBD 4, PSA 131.42, QED 0.28
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: RUAXPITVQTVSAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.64, ALogP 4.83, HBA 7, HBD 4, PSA 131.42, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: SDJUYCKHPFYMQD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 hr by kinase-Glo luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 571.68, ALogP 6.12, HBA 7, HBD 4, PSA 137.41, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: OGVPTEYDEAYDGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3ncc(Oc4ncnc5c4CNC5)cc32)no1
InChIKey: GRDAAEXRAZQQNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3ccc(Oc4ncnc5c4CNC5)cc32)no1
InChIKey: XZKTVCDNZNSWBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3ccn(C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3c2)CN1
InChIKey: DGXSRGYPTXLONO-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 498.47, ALogP 4.92, HBA 8, HBD 2, PSA 107.1, QED 0.41
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1
InChIKey: WGGSXHRZQATNAN-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 498.47, ALogP 4.92, HBA 8, HBD 2, PSA 107.1, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cc3cc(N)n[nH]3)cc2)no1
InChIKey: WJJDWJJQHOPEFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.41, ALogP 3.51, HBA 5, HBD 4, PSA 121.86, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)n[nH]1
InChIKey: UOZNOQSGMACPCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.47, ALogP 3.93, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): Nc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)on1
InChIKey: YLMKJWXHWSCGQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 4.59, HBA 4, HBD 3, PSA 93.18, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)no3)cc2)no1
InChIKey: SERSHILIOMDFAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.85, HBA 6, HBD 3, PSA 119.21, QED 0.67
Compound (SMILES): Nc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1
InChIKey: NRPFQPPACYQGLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.31, ALogP 4.59, HBA 4, HBD 3, PSA 93.18, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)on3)cc2)no1
InChIKey: HNNZJWUBULIGIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.37, ALogP 3.85, HBA 6, HBD 3, PSA 119.21, QED 0.67
Compound (SMILES): Nc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)[nH]n1
InChIKey: OMQAFHLIHGBNRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.33, ALogP 4.32, HBA 3, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)n[nH]3)cc2)no1
InChIKey: HTIUZHBVYDARJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.39, ALogP 3.59, HBA 5, HBD 4, PSA 121.86, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)C4CC4)on3)cc2)no1
InChIKey: ROWQYTIRUFMIIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.45, ALogP 4.62, HBA 6, HBD 3, PSA 122.29, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)C4CC4)n[nH]3)cc2)no1
InChIKey: KHFZBZKIEYHQSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.46, ALogP 4.35, HBA 5, HBD 4, PSA 124.94, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)[nH]n1
InChIKey: XNKCXSVBIUSWQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.51, ALogP 4.99, HBA 5, HBD 4, PSA 124.94, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)[nH]n1
InChIKey: CQPCPFKBRUSIJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.42, ALogP 3.96, HBA 5, HBD 4, PSA 124.94, QED 0.54
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCN(C)CC5)nc4)s3)n[nH]c21
InChIKey: ZXFXGNACVGPULM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.58, ALogP 3.07, HBA 8, HBD 1, PSA 82.94, QED 0.49
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)n[nH]c21
InChIKey: RYWREJZREPBNEF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.56, ALogP 4.16, HBA 7, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c21
InChIKey: ONPITXFCVXGSDS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.44, ALogP 3.11, HBA 8, HBD 1, PSA 102.76, QED 0.52
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)N(C)C)nc4)s3)n[nH]c21
InChIKey: OWVRCTLRAWWWOH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.49, ALogP 3.02, HBA 7, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN(CC)CC)nc4)s3)n[nH]c21
InChIKey: JKVOHZBANWLFPR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 479.61, ALogP 3.39, HBA 8, HBD 2, PSA 108.8, QED 0.36
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCOCC5)nc4)s3)n[nH]c21
InChIKey: JRFZLLFSYNBRHC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.59, ALogP 2.38, HBA 9, HBD 2, PSA 118.03, QED 0.39
Compound (SMILES): O=C1N/C(=N/c2nc3cc(-c4ccc(Cl)cc4)sc3s2)S/C1=C/c1ccc2ccccc2c1
InChIKey: CWNAVXOMFXWNSP-CIAFOILYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 using 3-O-methylfluorescein phosphate as substrate incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.06, ALogP 7.72, HBA 6, HBD 1, PSA 54.35, QED 0.26
Compound (SMILES): O=C1N/C(=N/c2nc3cc(-c4ccc(Cl)cc4)sc3s2)S/C1=C/c1ccc(F)cc1
InChIKey: CMOPTOFHJYFAKJ-RQZCQDPDSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 using 3-O-methylfluorescein phosphate as substrate incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.99, ALogP 6.71, HBA 6, HBD 1, PSA 54.35, QED 0.34
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: CLOUPUWMQBITON-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Mixed type inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 assessed as enzyme/substrate/inhibitor complex using 3-O-methylfluorescein phosphate as substrate at 10 uM incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 484.03, ALogP 6.58, HBA 7, HBD 1, PSA 63.58, QED 0.33
Compound (SMILES): Cc1ccc(/C=C2/S/C(=N\c3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1
InChIKey: DNWPZCAOOMPEBE-VCHYOVAHSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant full length GST-tagged CDC25A transfected in Escherichia coli BL21-DE3 using 3-O-methylfluorescein phosphate as substrate incubated for 20 mins followed by substrate addition measured every 10 mins for 2 hrs by fluorimetric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.03, ALogP 6.88, HBA 6, HBD 1, PSA 54.35, QED 0.33
Compound (SMILES): COc1ccc(N(C)c2nc(NCC3CCOCC3)c3ccccc3n2)cc1
InChIKey: HUZKIRAWCBJPAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.48, ALogP 4.24, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: PEBCBFJYPZBCNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.41, ALogP 4.6, HBA 5, HBD 2, PSA 73.63, QED 0.73
Compound (SMILES): Nc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: QDFNTPGVPJPEHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.41, ALogP 4.31, HBA 5, HBD 3, PSA 75.86, QED 0.62
Compound (SMILES): Fc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: QXDLEVGKYBDDKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.39, ALogP 4.87, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): Oc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: MJCJKFFVCHBTSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 320.4, ALogP 4.43, HBA 5, HBD 3, PSA 70.07, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: NKKKHNIEVNYMCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.41, ALogP 4.43, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): N#Cc1ccc(Nc2nc(NCCCO)c3ccccc3n2)cc1
InChIKey: FHJDQALLIXLBIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.37, ALogP 3.04, HBA 6, HBD 3, PSA 93.86, QED 0.6
Compound (SMILES): Nc1ccc(Nc2nc(NCCCO)c3ccccc3n2)cc1
InChIKey: WXYDWXCNFYMYCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 2.75, HBA 6, HBD 4, PSA 96.09, QED 0.41
Compound (SMILES): OCCCNc1nc(Nc2ccc(F)cc2)nc2ccccc12
InChIKey: STNFPRBCLKSHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.35, ALogP 3.31, HBA 5, HBD 3, PSA 70.07, QED 0.61
Compound (SMILES): CCCNc1nc(Nc2ccc(F)cc2)nc2ccccc12
InChIKey: PXQXFGCRWHTVBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.35, ALogP 4.33, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Nc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: IWPFYKIFKHNHAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 2.79, HBA 6, HBD 2, PSA 76.3, QED 0.72
Compound (SMILES): CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIKey: IZZUJMWOAXHUTE-ITYLOYPMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 476.53, ALogP 6.6, HBA 4, HBD 1, PSA 83.11, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIKey: XWFZHLYIOFAQRH-XHPQRKPJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.56, ALogP 6.78, HBA 4, HBD 1, PSA 83.11, QED 0.31
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIKey: FZYKSLVCMHDYQR-JLPGSUDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 459.46, ALogP 5.35, HBA 5, HBD 1, PSA 106.9, QED 0.4
Compound (SMILES): COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
InChIKey: SKEVDQNJWPPYIJ-ULJHMMPZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 464.48, ALogP 5.49, HBA 5, HBD 1, PSA 92.34, QED 0.38
Compound (SMILES): O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccco3)C2=O)c1
InChIKey: HPJRFNJSAWHFEU-AQTBWJFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.81, HBA 4, HBD 1, PSA 83.11, QED 0.72
Compound (SMILES): O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: BWJHOHOWSONGSI-ITYLOYPMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.49, ALogP 5.89, HBA 3, HBD 1, PSA 69.97, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1
InChIKey: YTINGXAULBAGRW-IMRQLAEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.52, ALogP 5.8, HBA 4, HBD 1, PSA 79.2, QED 0.34
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2C(=O)O)o1
InChIKey: RMHAQSDBWLXMGQ-WQRHYEAKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.83, ALogP 4.8, HBA 5, HBD 2, PSA 120.41, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)c1
InChIKey: ZMTQIEODEJVNQW-YVLHZVERSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.8, ALogP 5.34, HBA 5, HBD 2, PSA 120.41, QED 0.45
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1
InChIKey: DWSJOSLXKQYZQI-GZTJUZNOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.36, ALogP 4.69, HBA 5, HBD 2, PSA 120.41, QED 0.52
Compound (SMILES): O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)c1
InChIKey: JNEXOTBREMZSAW-HAHDFKILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 512.91, ALogP 5.83, HBA 5, HBD 2, PSA 120.41, QED 0.31
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2C(=O)O)o1
InChIKey: BOZXTRFDIDZQLX-PDGQHHTCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.83, ALogP 5.1, HBA 4, HBD 1, PSA 83.11, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: YIPRRRUTHXSMOT-KQWNVCNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 468.9, ALogP 6.13, HBA 4, HBD 1, PSA 83.11, QED 0.36
Compound (SMILES): C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIKey: FDYIABOYSPSXAU-ZDUSSCGKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor cotransformed in Saccharomyces cerevisiae cells after by fluorescent reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.54, ALogP 3.76, HBA 8, HBD 0, PSA 111.83, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIKey: HQDHGXPLARSDSG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor cotransformed in Saccharomyces cerevisiae cells after by fluorescent reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.53, ALogP 4.04, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): CCc1cnc(N2CCC(C(C)CCNc3cc4c(cn3)C(=O)CO4)CC2)nc1
InChIKey: ITVGYKCGBLZFME-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHOK1 cells assessed as increase in cellular cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.51, ALogP 3.36, HBA 7, HBD 1, PSA 80.24, QED 0.77
Compound (SMILES): CC(C)c1noc(N2CCC(CC(F)CNc3ccc4c(c3)C(=O)CC4)CC2)n1
InChIKey: PJFKOYKGTDRSHX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHOK1 cells assessed as increase in cellular cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.5, ALogP 4.38, HBA 6, HBD 1, PSA 71.26, QED 0.74
Compound (SMILES): C[C@@H](OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1)C(F)(F)F
InChIKey: BPSYRTWSVUOMPE-OAQYLSRUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as increase in cellular cAMP levels by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 588.65, ALogP 6.11, HBA 6, HBD 0, PSA 85.8, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by cell based assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.55, ALogP 6.35, HBA 6, HBD 2, PSA 93.94, QED 0.25
Compound (SMILES): CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: ISPBCAXOSOLFME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL in human Hs578t cells by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.56, ALogP 6.47, HBA 8, HBD 1, PSA 96.73, QED 0.22
Compound (SMILES): Cc1c[nH]c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(-c3cccc(CC#N)c3)c12
InChIKey: BCFKACXAIBEPKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by cell based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 4.63, HBA 6, HBD 2, PSA 83.87, QED 0.46
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIKey: AREYWCZYVPSHGS-NVMNQCDNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL expressed in MEF cells by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 438.51, ALogP 2.54, HBA 6, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL by fluorescence polarization assay
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O
InChIKey: KUWGTESSHWPSOB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of recombinant Arabidopsis thaliana HPPD overexpressed in Escherichia coli JM105 cells using 4-HPP as substrate preincubated for 15 mins followed by substrate addition and subsequent incubation for 15 mins by HPLC analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.38, ALogP 3.2, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc(O)c1O
InChIKey: QNLGNISMYMFVHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C
InChIKey: AZPLXDBZIQMMMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition AChE (unknown origin) using ATCI as substrate assessed as hydrolysis of ATCI after 10 mins measured every 1 min for 10 times
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c1O
InChIKey: KKFAKKIIFUFASS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)c(CC=C(C)C)c(O)c2c1=O
InChIKey: VVXGFIWLFZMBCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIKey: YPVDEDXOCCSSBO-KGLIPLIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1ccccc1
InChIKey: UARUDZDSUPDKKH-HIFRSBDPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): COc1ccc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)cc1
InChIKey: DZVCGKRIKQGLEP-PBHICJAKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.52, ALogP 2.35, HBA 10, HBD 2, PSA 114.39, QED 0.54
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccc(F)cc1
InChIKey: GJNDIDCPYOVPBI-KGLIPLIRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.47, ALogP 1.88, HBA 10, HBD 2, PSA 118.05, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: MGQFLTSBNYAGOS-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NLYCOISOOAHTQJ-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 322.36, ALogP 1.23, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: MWOJWUBBCZRMTB-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 308.33, ALogP 1.14, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: QSGSVLUBLSQKOA-HKUYNNGSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 435.52, ALogP 1.76, HBA 6, HBD 3, PSA 122.83, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIKey: VABAJCSTWNDWNA-WMZOPIPTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.49, ALogP 1.67, HBA 5, HBD 4, PSA 133.83, QED 0.43
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIKey: XMNVXXZMXBRARI-JQWIXIFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP -0.21, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: URIRWLJVWHYLET-ONGXEEELSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.36, ALogP -0.3, HBA 4, HBD 4, PSA 121.52, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: LHPSJPVQZCEEJL-CUWPLCDZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.6, ALogP 1.26, HBA 7, HBD 4, PSA 151.93, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: TULLSLGBGGWCPD-QRFRQXIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.57, ALogP 1.17, HBA 6, HBD 5, PSA 162.93, QED 0.28
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: ZOQVLQVBHRNIBH-GOTSBHOMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 540.62, ALogP 1.46, HBA 7, HBD 4, PSA 151.93, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: UHTDFUVGRCNALT-VXKWHMMOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.59, ALogP 1.37, HBA 6, HBD 5, PSA 162.93, QED 0.25
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIKey: CSHFHJNMIMPJST-HOTGVXAUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.48, ALogP -0.51, HBA 6, HBD 4, PSA 139.62, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
InChIKey: OCMQTALHBUOBFN-GJZGRUSLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.46, ALogP -0.6, HBA 5, HBD 5, PSA 150.62, QED 0.34