lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of QIK (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as reduction in isothiocynate-induced increase in intracellular calcium response by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human PI4K3alpha by ADP-Glo kinase assay
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of SLK (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): C[C@@]1(c2cccc(O)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(O)c1
InChIKey: JSZCJTFFFLFQBJ-FSGKZVOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4K3beta by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: JUVUVFRLXMQWRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.06, ALogP 5.62, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
InChIKey: IAKYDYYOYGXWAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.09, ALogP 6.01, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer phosphorylation in human 697 cells preincubated for 1 hr by densitometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 phosphorylation in human Molm-14 cells preincubated for 1 hr by densitometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of EGFR extracellular/transmembrane domain-tagged Mer intracellular domain (unknown origin) expressed in 32D cells assessed as inhibition EGF-stimulated of phosphorylation pretreated for 1 hr prior to EGF stimulation by Western blot analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of EGFR extracellular/transmembrane domain-tagged Axl intracellular domain (unknown origin) expressed in 32D cells assessed as inhibition EGF-stimulated of phosphorylation pretreated for 1 hr prior to EGF stimulation by Western blot analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of EGFR extracellular/transmembrane domain-tagged Tyro3 intracellular domain (unknown origin) expressed in 32D cells assessed as inhibition EGF-stimulated of phosphorylation pretreated for 1 hr prior to EGF stimulation by Western blot analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged human TYRO3 cytoplasmic domain (453 to 890 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human AXL cytoplasmic domain (464 to 885 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-tagged human MERTK cytoplasmic domain (528 to 999 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(/C=C/C=O)cc(C(C)(C)C)c1O
InChIKey: PEJOWYPEAWNWJV-BQYQJAHWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Negative allosteric modulation of recombinant HA-tagged GB1 subunit/Flag-tagged GB2 subunit receptor (unknown origin) expressed in HEK293 cells co-expressing Gqi9 G-protein assessed as inhibition of GABA-induced IP production by liquid scintillation counting
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 260.38, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)C(=O)O)cc(C(C)(C)C)c1O
InChIKey: XIQDGAUDNMVMCD-BQYQJAHWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Negative allosteric modulation of recombinant HA-tagged GB1 subunit/Flag-tagged GB2 subunit receptor (unknown origin) expressed in HEK293 cells co-expressing Gqi9 G-protein assessed as inhibition of GABA-induced IP production by liquid scintillation counting
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 304.39, ALogP 3.65, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CC1CCOCC1)C(=O)CN2
InChIKey: GSZOKDIAJHWSJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.45, ALogP 1.82, HBA 8, HBD 2, PSA 121.81, QED 0.67
Compound (SMILES): CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: KVEPKTYZFVUHKX-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 2.6, HBA 8, HBD 2, PSA 121.81, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: KVEPKTYZFVUHKX-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.5, ALogP 2.6, HBA 8, HBD 2, PSA 121.81, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: AHTXWEHJMLNLGH-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: AHTXWEHJMLNLGH-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: DXYGEHPPAYSYLJ-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N([C@H]1CC[C@@H](O)CC1)C(=O)CN2
InChIKey: BIYXBMJPSRSLCH-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.45, ALogP 1.69, HBA 8, HBD 3, PSA 132.81, QED 0.6
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N([C@H]1CC[C@H](O)CC1)C(=O)CN2
InChIKey: BIYXBMJPSRSLCH-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.45, ALogP 1.69, HBA 8, HBD 3, PSA 132.81, QED 0.6
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(C1CCOCC1)C(=O)CN2
InChIKey: YXNXKPZWTPLWQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.42, ALogP 1.57, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(C(C)C)C(=O)CN2
InChIKey: PYBNTHVXUJFNOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.39, ALogP 1.8, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): COCCN1CC(=O)Nc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: LBQBMEVXMVNFHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.39, ALogP 1.04, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: NVSABGFUPYOXBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.39, ALogP 1.04, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): CCN1CC(=O)Nc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: RGGGKLOHVQCLKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(C)Cc3ccccc3)cc2oc1=O.Cl
InChIKey: ZDRIPIJZYWVOLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.45, ALogP 4.31, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CCN(CCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: CRXQPDPVJBTWEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: RNIDTYKTGPWKIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCNCc3ccccc3)cc2oc1=O.Cl
InChIKey: PYWSNNOUDNPDGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.47, ALogP 4.75, HBA 4, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: KNSLLWGZAVZBJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(C#N)c3)cc2oc1=O.Cl
InChIKey: ZLHRHDLKUORYQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.51, ALogP 4.96, HBA 5, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(Cl)c3)cc2oc1=O.Cl
InChIKey: YQMKIZJMPGFZQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.95, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccc(C#N)cc3)cc2oc1=O.Cl
InChIKey: AZLFSFYDLOQSRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.51, ALogP 4.96, HBA 5, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): CCN(CCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: UNFRTDRMFBESNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CCN(CCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: OBKRRCVVXDEWRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.55, ALogP 5.87, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(C)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1
InChIKey: BJJAQIXSDADLGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: SIOGOPGONAWXNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.42, ALogP 4.21, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1
InChIKey: ZORXOJUGHAEHCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.46, ALogP 5, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CN(Cc1cccc(C#N)c1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: OMTVFRBSDXUJDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): COc1cccc(CN(C)Cc2cccc(COc3ccc4ccc(=O)oc4c3)c2)c1.Cl
InChIKey: KSLFKAMTMYFDTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.49, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): CN(Cc1cccc(Cl)c1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: QEAHZGNGAGEVAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: SGYSVNJKADRKNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: MNGOFMXNXZCRBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.42, ALogP 4.21, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XOSFOGCCJRNZJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.46, ALogP 5, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: XLSLYAQVOOFDSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl
InChIKey: GDOQYXLNAKCFNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: MBKAOIVYJASVAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.52, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CN(Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1cccc(C#N)c1.Cl
InChIKey: VHJILQRALCXVPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): COc1cccc(CN(C)Cc2ccc(COc3ccc4ccc(=O)oc4c3)cc2)c1.Cl
InChIKey: IXBBUEYRHWKCRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.49, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1cccc(Cl)c1.Cl
InChIKey: XHPGOUKGJLOQOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)cc2oc1=O.Cl
InChIKey: RKQLXWKEJZTOPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.94, ALogP 5.97, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)ccc12.Cl
InChIKey: NAIGEVCHUKVUFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.94, ALogP 5.97, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)cc2oc1=O.Cl
InChIKey: PKCORMBCISRTLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.96, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl
InChIKey: PLZFVBYBEXHETN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIKey: OECSWYUPTUFYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.5, ALogP 5.18, HBA 5, HBD 0, PSA 66.47, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)ccc12.Cl
InChIKey: GJCQKTFYCIYRJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.5, ALogP 5.18, HBA 5, HBD 0, PSA 66.47, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIKey: ZTBZKZXWTJGUGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.53, ALogP 5.49, HBA 5, HBD 0, PSA 66.47, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIKey: ATGYEALLAZPYKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIKey: SMUFLXJRXDCCFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 4.75, HBA 6, HBD 0, PSA 90.26, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): O=c1cc(CO)c2ccc(OCc3ccc(CNCc4ccccc4)cc3)cc2o1
InChIKey: MRXZYTKUUZVUNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.46, ALogP 4.15, HBA 5, HBD 2, PSA 71.7, QED 0.43
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(Cl)c1.Cl
InChIKey: FZZXGKUKZACCKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.93, ALogP 5.15, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: KADAYTHXZKIGHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.5, ALogP 4.37, HBA 6, HBD 1, PSA 86.7, QED 0.41
Compound (SMILES): CN(CCc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1ccccc1.Cl
InChIKey: VVHCREMKNWMGSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.49, ALogP 5.05, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cl.O=c1ccc2ccc(OCc3ccc(CCNCc4ccccc4)cc3)cc2o1
InChIKey: WLISCKNPZMGFBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.46, ALogP 4.7, HBA 4, HBD 1, PSA 51.47, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)[nH]c3c2)cc1.Cl
InChIKey: NMEDFURLWYWCMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 384.48, ALogP 4.74, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
InChIKey: LBOBFSYTLJJUGA-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O00231
Assay: Binding affinity to biotinylated recombinant Rpn6 (unknown origin) assessed as dissociation constant by biolayer interferometry analysis
Measurement: Kd = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.26, ALogP 3.42, HBA 4, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: MIKRWQRFDGLBCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.43, ALogP 2.41, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN(C)C)c2)c1
InChIKey: NBKUQVMLECAWLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.46, ALogP 2.76, HBA 4, HBD 1, PSA 45.39, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN)c2)c1
InChIKey: VBHYLMXKEWJPQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.41, ALogP 2.15, HBA 4, HBD 2, PSA 68.17, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCCN)c2)c1
InChIKey: LZJCJURIKFYTPI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.43, ALogP 2.54, HBA 4, HBD 2, PSA 68.17, QED 0.82
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
InChIKey: AVQUEPVPLWZPMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: BAILAIZRWKFZJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: HEAUHZMVJKXAQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.43, ALogP 3.43, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: ZVNKMLXKHZSKMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.42, ALogP 2.55, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: RYFZEWNGJTVNMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.44, ALogP 2.28, HBA 5, HBD 2, PSA 77.97, QED 0.82
Compound (SMILES): CC(=O)Nc1nc2c(s1)CN(c1cccnc1)CC2
InChIKey: QMAQEBYOSRRMSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.157 nM (pChEMBL 9.800000190734863)
Descriptors: MW 274.35, ALogP 2.06, HBA 5, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COc1cncc(N2CCc3nc(NC(C)=O)sc3C2)c1
InChIKey: BJLFVHWVPYZOBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 304.37, ALogP 2.07, HBA 6, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): COc1ccc(N2CCc3nc(NC(C)=O)sc3C2)cn1
InChIKey: AKXHXILPRZZFHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 304.38, ALogP 2.07, HBA 6, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): COc1cc(N2CCc3nc(NC(C)=O)sc3C2)cnc1OC
InChIKey: AEBGEOPWIKDRRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 334.4, ALogP 2.08, HBA 7, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): COc1cc(N2CCc3nc(NC(C)=O)sc3C2)cnc1Cl
InChIKey: ANJGGDQTTMJUNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 338.82, ALogP 2.72, HBA 6, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): COc1cncc(N2CCc3nc(NC(C)=O)sc3C2)n1
InChIKey: YGHXBCAMJWBJDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 305.36, ALogP 1.46, HBA 7, HBD 1, PSA 80.24, QED 0.92