lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK-2 (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of recombinant CSK (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK-3b (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF-1R autophosphorylation in mouse IGF-1R-Sal cells by Western blotting analysis
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35739
Assay: Inhibition of TrkA autophosphorylation in rat CD8-TrkA cells by Western blotting analysis
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met autophosphorylation in human GTL 16 cell line by Western blotting analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding affinity to IRR (unknown origin) by phage based competition assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Binding affinity to NEK6 (unknown origin) by phage based competition assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to TRKC (unknown origin) by phage based competition assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to PYK2 (unknown origin) by phage based competition assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding affinity to TIE2 (unknown origin) by phage based competition assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) by phage based competition assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding affinity to TIE1 (unknown origin) by phage based competition assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Binding affinity to NEK7 (unknown origin) by phage based competition assay
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to PLK4 (unknown origin) by phage based competition assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding affinity to IGF1R (unknown origin) by phage based competition assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to DDR1 (unknown origin) by phage based competition assay
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Binding affinity to DCAMKL1 (unknown origin) by phage based competition assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Binding affinity to NUAK2 (unknown origin) by phage based competition assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) by phage based competition assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) by phage based competition assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase DCLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N568
Assay: Binding affinity to DCAMKL2 (unknown origin) by phage based competition assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to MER (unknown origin) by phage based competition assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding affinity to ROS (unknown origin) by phage based competition assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to AURC (unknown origin) by phage based competition assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Binding affinity to EPHA7 (unknown origin) by phage based competition assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) by phage based competition assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding affinity to LTK (unknown origin) by phage based competition assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant (unknown origin) by phage based competition assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Binding affinity to MUSK (unknown origin) by phage based competition assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding affinity to EPHA1 (unknown origin) by phage based competition assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to AURB (unknown origin) by phage based competition assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Binding affinity to NEK9 (unknown origin) by phage based competition assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 T315I mutant (unknown origin) by phage based competition assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to AURA (unknown origin) by phage based competition assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1 (unknown origin) by phage based competition assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding affinity to AMPKA1 (unknown origin) by phage based competition assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Binding affinity to AMPKA2 (unknown origin) by phage based competition assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding affinity to FER (unknown origin) by phage based competition assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant (unknown origin) by phage based competition assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding affinity to MARK3 (unknown origin) by phage based competition assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Binding affinity to EPHA6 (unknown origin) by phage based competition assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding affinity to FGFR2 (unknown origin) by phage based competition assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) by phage based competition assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant (unknown origin) by phage based competition assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to MST2 (unknown origin) by phage based competition assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding affinity to TNK1 (unknown origin) by phage based competition assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to FMS (unknown origin) by phage based competition assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to EPHA2 (unknown origin) by phage based competition assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Binding affinity to MARK2 (unknown origin) by phage based competition assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding affinity to FGFR3 (unknown origin) by phage based competition assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding affinity to FGFR3 G697C mutant (unknown origin) by phage based competition assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding affinity to PAK6 (unknown origin) by phage based competition assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NUAK1 (unknown origin) by phage based competition assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF-1R in mouse IGF-1R-Sal cells assessed as inhibition of Akt phosphorylation at Ser473 at 0.1 to 1000 nmol/L incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF-1R in mouse IGF-1R-Sal cells assessed as inhibition of p44 MAPK phosphorylation at 0.1 to 1000 nmol/L incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R phosphorylation in human Rh41 cells at 0.1 to 1000 nmol/L incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R phosphorylation in human GEO cells at 0.1 to 1000 nmol/L incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 60 mins by fluorescence electrophoresis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxy-resorufin as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Inhibition of Akt phosphorylation in mouse Sal cells by Western blotting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/Cyclin E (unknown origin) incubated for 60 mins in presence of ATP by electrophoretic caliper fluorescence analysis
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1cc(-c2nc(C(C)(C)CN)[nH]c2-c2ccncc2)ccc1Br.Cl
InChIKey: OHYWXEOVRFFYTR-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  159 nM (pChEMBL 6.798999786376953)
Descriptors: MW 401.31, ALogP 4.15, HBA 4, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccccc3)nc(N/N=C/c3ccccn3)n2)cc1
InChIKey: OIGXFUQKECSIRB-CVKSISIWSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.9, ALogP 4.72, HBA 8, HBD 3, PSA 100.01, QED 0.27
Compound (SMILES): Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: WESWYMRNZNDGBX-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to cloned human Dopamine receptor D2 expressed in A9L cells by [3H]spiperone displacement.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOC2CCCC2)cc1.Cl
InChIKey: NPNANRHBWOTLLI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.46, ALogP 2.93, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl
InChIKey: WYWQFOXJJHIHHO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.52, ALogP 3.56, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCS(=O)(=O)CC2CCCO2)cc1.Cl
InChIKey: TUKJBDYOWRHKKQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.53, ALogP 1.56, HBA 6, HBD 2, PSA 84.86, QED 0.6
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCS(=O)(=O)CC2CCC2)cc1.Cl
InChIKey: OXFFSIBZFIUEOL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 369.53, ALogP 2.18, HBA 5, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CC(=O)NCCNCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
InChIKey: DMQAGBZSMJNGCU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.49, ALogP 1.51, HBA 5, HBD 3, PSA 79.82, QED 0.46
Compound (SMILES): CC(CC#N)NCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
InChIKey: LHBYKRFRTJEKMG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.47, ALogP 2.68, HBA 5, HBD 2, PSA 74.51, QED 0.57
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
InChIKey: TVWVFSVEVLFPEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 321.46, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(CCOCC3CCC3)cc2)cc1OC.Cl
InChIKey: NKWROLXXMLMYTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 443.58, ALogP 3.64, HBA 6, HBD 2, PSA 69.18, QED 0.41
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCC2CCC2)cc1.Cl
InChIKey: GMPOWYCHHTVPQA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.43, ALogP 2.74, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): Cl.OC(CNC1CC1)COc1ccc(CCOCC2CCC2)cc1
InChIKey: SXGWUJICWZQGLO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 319.45, ALogP 2.54, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(-n2nnnc2N)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: BNLZAMPFYQUHGF-FFUVTKDNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 379.47, ALogP 1.84, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCS(=O)(=O)CC2CCCCC2)cc1.Cl
InChIKey: ARIZSKVTPLFQQH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 397.58, ALogP 2.96, HBA 5, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): COc1ccc(-n2cnnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: UYDCUPIPQXAELR-OINVMNEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 364.45, ALogP 2.25, HBA 7, HBD 2, PSA 76.89, QED 0.7
Compound (SMILES): COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: LDKHPQCZDZTPDG-OINVMNEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 442.55, ALogP 1.66, HBA 9, HBD 2, PSA 111.03, QED 0.57
Compound (SMILES): CCN(CC)c1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIKey: GZWKVJAHANVPTE-CPTHQKRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.58, ALogP 3.1, HBA 8, HBD 2, PSA 80.13, QED 0.53
Compound (SMILES): Cl.O=C1C2C3CCC(O3)C2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIKey: OYEXZOMTQMSJBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 455.97, ALogP 0.75, HBA 8, HBD 0, PSA 95.94, QED 0.58
Compound (SMILES): CCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIKey: UJTIPVXREXIGKW-VVJLZRNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 392.51, ALogP 2.82, HBA 7, HBD 2, PSA 76.89, QED 0.64
Compound (SMILES): COc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: JUWDPUFDXXOCEJ-OINVMNEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 410.55, ALogP 2.98, HBA 8, HBD 2, PSA 76.89, QED 0.58
Compound (SMILES): CCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.Cl
InChIKey: PYZFNHIPYBWJQP-KBVFCZPLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 406.53, ALogP 3.21, HBA 7, HBD 2, PSA 76.89, QED 0.6
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WBBNNMZBQSAYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and the value ranges from 3 -5
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.59, ALogP 3.22, HBA 5, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: MMDRUNLZGTWXAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures.
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.02, ALogP 1.64, HBA 7, HBD 0, PSA 86.71, QED 0.45
Compound (SMILES): Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIKey: MDESSPMLDORLOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures (95%CI) from 375-661
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 435.94, ALogP 1.88, HBA 7, HBD 0, PSA 86.71, QED 0.64
Compound (SMILES): Cl.O=C1C2C3CCC(C4CC43)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: DUSVVBBMYRQPOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus. and the value ranges from 16 - 27
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.59, ALogP 1.21, HBA 7, HBD 0, PSA 86.71, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChIKey: SWZTYAVBMYWFGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cl.O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: XSOOSXRNMDUWEM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.47, ALogP 3.27, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCCN(C)C)cc3)[nH]c2n(CCC)c1=O.Cl
InChIKey: BVTCNCRRSMRDJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 490.63, ALogP 1.99, HBA 8, HBD 2, PSA 122.09, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CC=C)c1=O.Cl
InChIKey: MHHMKLKTKJXEHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 472.57, ALogP 1.16, HBA 8, HBD 2, PSA 122.09, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIKey: BVWSVNCDPMDINY-FYZYNONXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c2c1-c1ccccc1CO2.Cl
InChIKey: UVNVRAJRJMPVOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 4.92, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UTZVDTKZPWGOPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccc3OC)CC2)cc1OCCc1ccccc1.Cl.Cl
InChIKey: YZLXABGNLIMUPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.59, ALogP 4.69, HBA 5, HBD 0, PSA 34.17, QED 0.45
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(/N=C/N(C)C)ccc3nc2-1.Cl
InChIKey: UEBLLGDQRHYTTI-IOHIHQJMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.45, ALogP 2.3, HBA 7, HBD 1, PSA 97.02, QED 0.31
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(O)c1.Cl
InChIKey: JJTNRONNGSDMES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.Cl
InChIKey: BLWZNRYRJTVGIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.54, ALogP 5.24, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIKey: GTEXFPHAOXXODH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54