lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding constant for CAMK2A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding constant for CAMK2G kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding constant for PYK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Binding constant for SIK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 32C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UX6
Assay: Binding constant for YANK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Ankyrin repeat and protein kinase domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFD2
Assay: Binding constant for ANKK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Binding constant for EPHA5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Myosin light chain kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q32MK0
Assay: Binding constant for MLCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding constant for PKMYT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Binding constant for GRK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding constant for LRRK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding constant for LRRK2(G2019S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P3R8
Assay: Binding constant for NEK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding constant for LTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding constant for ZAP70 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Binding constant for PKN1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Wee1-like protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C1S8
Assay: Binding constant for WEE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Uncharacterized serine/threonine-protein kinase SBK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C264
Assay: Binding constant for SgK110 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Dual serine/threonine and tyrosine protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XUX3
Assay: Binding constant for RIPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Binding constant for PFCDPK1(P.falciparum) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 homolog (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: P61075
Assay: Binding constant for PFPK5(P.falciparum) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of GST-tagged IKK1 (unknown origin) expressed in High five cells using LDDRHDSGLDSMKDEEY as substrate incubated for 5 mins in presence of [gamma33P]ATP by liquid scintillation counter analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of GST-tagged IKK2 (unknown origin) expressed in High five cells using LDDRHDSGLDSMKDEEY as substrate incubated for 5 mins in presence of [gamma33P]ATP by liquid scintillation counter analysis
Measurement: IC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in TNF-alpha stimulated human THP-1 cells assessed as reduction in IkappaBalpha phosphorylation pre incubated for 60 mins followed by TNF-alpha stimulation for 5 mins by immunoblot analysis
Measurement: IC50 ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14730
Assay: Binding affinity to RIOK3 (unknown origin)
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14730
Assay: Binding affinity to RIOK3 (unknown origin)
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3342.2 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3982.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4266.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4571.9 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3091.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of IKK in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 2755.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in TNF-alpha stimulated human THP-1 cells assessed as reduction in IkappaBalpha phosphorylation pre incubated for 60 mins followed by TNF-alpha stimulation for 5 mins by immunoblot analysis
Measurement: IC50 ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3342.2 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3982.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4266.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4571.9 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3091.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 2755.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in TNF-alpha stimulated human THP-1 cells assessed as reduction in IkappaBalpha phosphorylation pre incubated for 60 mins followed by TNF-alpha stimulation for 5 mins by immunoblot analysis
Measurement: IC50 ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3342.2 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3982.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4266.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4571.9 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 3091.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 2755.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCc2ccccc2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: RATLHLFNSBYGID-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 611.71, ALogP 4.85, HBA 5, HBD 5, PSA 111.36, QED 0.2
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NCC(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIKey: VTNBYIKQXYVSCU-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.69, ALogP 4.31, HBA 5, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIKey: OOSQXBZSECPDGT-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 607.67, ALogP 4.2, HBA 6, HBD 5, PSA 137.66, QED 0.26
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)C(=O)NC(C)(C)C)c(C)c1
InChIKey: AWJUKDQERXTXHY-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.69, ALogP 3.77, HBA 5, HBD 6, PSA 140.46, QED 0.23
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: AOCRHIVQXBBGQL-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 631.74, ALogP 4.76, HBA 5, HBD 5, PSA 128.43, QED 0.24
Compound (SMILES): CNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: UGCKLKBKXFXRGZ-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.61, ALogP 3.28, HBA 5, HBD 5, PSA 111.36, QED 0.32
Compound (SMILES): CCNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: DSFQNRDBSSXAGS-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(NCc3ccccc3)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: WNDBBJRVNVBRDI-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 611.71, ALogP 4.85, HBA 5, HBD 5, PSA 111.36, QED 0.2
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(NCC(C)C)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JHAFSIDCLSAERO-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.69, ALogP 4.31, HBA 5, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): CCOC(=O)Nc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
InChIKey: ZXYFWDUOJFDXFE-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.65, ALogP 3.81, HBA 6, HBD 5, PSA 137.66, QED 0.27
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2N)C(N)=O)c(C)c1
InChIKey: FPRGMDNECUUAFV-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.48, ALogP 1.39, HBA 5, HBD 5, PSA 139.34, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1N)C(=O)NC(C)(C)C
InChIKey: FQVOQFDNIZIQOT-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.45, ALogP 3.28, HBA 5, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OCC(F)(F)F)cc21
InChIKey: DXRZIQJDJBTQMU-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.48, ALogP 5.74, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3ccc(/C=C/C(=O)O)o3)cc21
InChIKey: HCCSLXKEGONRAM-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 4.39, HBA 3, HBD 1, PSA 70.75, QED 0.83
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3ccc(/C=C/C(=O)O)s3)cc21
InChIKey: BCXHZUDDEBAWHW-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.49, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1C(=O)CCCC1O
InChIKey: PUKOUYGWBQZNRB-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.6, ALogP 6.16, HBA 4, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1C(O)CCCC1O
InChIKey: XZCGVHQBCITDBO-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.62, ALogP 5.95, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(F)(F)F)N(C)C(=O)CC2(C)C
InChIKey: OFANDPMVUOFJJR-SOFGYWHQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 433.43, ALogP 5.3, HBA 3, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): CCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: NGWQWIAOPJHVQE-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.48, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: HDVBOPASUNTROJ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 461.48, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OC(F)(F)F)N(CC(F)(F)F)C(=O)CC2(C)C
InChIKey: UTSXJPKPEYSNHD-FNORWQNLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 501.42, ALogP 6.24, HBA 3, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): CCN1C(=O)C(C)(C)Oc2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: ZVONICJVDSYNBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 173.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 449.43, ALogP 5.18, HBA 4, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): CCn1c(=O)c2c(c3ccc(-c4cc(/C=C/C(=O)O)ccc4OC(F)(F)F)cc31)CCC2
InChIKey: DKMRHVDEXKTNTG-YRNVUSSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.42, ALogP 5.17, HBA 4, HBD 1, PSA 68.53, QED 0.55
Compound (SMILES): CCn1c(=O)c2c(c3cc(-c4cc(/C=C/C(=O)O)ccc4OC(F)(F)F)ccc31)CCC2
InChIKey: YPTKBOZIAPCPFF-YRNVUSSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.42, ALogP 5.17, HBA 4, HBD 1, PSA 68.53, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: GBEXYSCDIOMOSJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: WRNFABFCBYCXMM-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.43, ALogP 4.74, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: KJEYGBUUVSZRMV-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.89, ALogP 5.25, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccccc2C(F)(F)F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: PXLLIDCOBXEHIB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 5.61, HBA 6, HBD 2, PSA 79.8, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2cccc(F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: PYZJDSGXFKIDID-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.74, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: FJDWPEBFCWVNBP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.89, ALogP 5.25, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: MSFUMXGUTZFLBS-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.34, ALogP 5.36, HBA 6, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: BQJRTJCODBMYEY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.44, ALogP 5.61, HBA 6, HBD 2, PSA 79.8, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: VNHDPSSCQNRDTP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.44, ALogP 5.49, HBA 7, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: GWDFKZXUVWJTLU-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.43, ALogP 4.74, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: AKJAPJSPYTVXLW-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 407.89, ALogP 5.25, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)cc1
InChIKey: OBRPUYRDMXRUQE-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.47, ALogP 4.9, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: IMJQJDIOWHMZHO-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 441.44, ALogP 5.61, HBA 6, HBD 2, PSA 79.8, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: PRPJHWUXULYYAZ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.45, ALogP 5.2, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BHERLKVKOAHWMG-BVAGGSTKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.61, ALogP 4.08, HBA 5, HBD 2, PSA 100.1, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: MVIBIMJZJFNKHD-QRWLVFNGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.51, ALogP 2.86, HBA 5, HBD 2, PSA 100.1, QED 0.77
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](CC2CCCCC2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: GZDMXXRDODPGGU-BVAGGSTKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.66, ALogP 4.81, HBA 5, HBD 2, PSA 100.1, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JVXLEKMEZQIDPE-RPBOFIJWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.58, ALogP 4.21, HBA 5, HBD 2, PSA 100.1, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: GASQNNOBMSQSOK-SQHAQQRYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.64, ALogP 4.47, HBA 5, HBD 2, PSA 100.1, QED 0.47
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: AXGIPZTZIMFDDP-BVAGGSTKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): C#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: SEQIAVIADXOFPB-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha-7 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 233.4, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BYMVXJMTHDDIQF-BVAGGSTKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): C=CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: FQWJPZCVYRLSLI-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha-7 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2cscn2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: NCLMQQXIVUQMGG-OFNKIYASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 519.63, ALogP 3.54, HBA 7, HBD 2, PSA 112.99, QED 0.52
Compound (SMILES): CCCCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: VFIPGNHNWXJXFF-ZACQAIPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha-7 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 251.46, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OKPNIXKQGNUEAU-RDGATRHJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 513.6, ALogP 3.47, HBA 6, HBD 2, PSA 112.99, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: JJOCOXBSLIWSNT-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.44, ALogP 5.49, HBA 7, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: FQZCADRHQRKIJZ-OFNKIYASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.58, ALogP 2.8, HBA 6, HBD 3, PSA 128.78, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: FEQCYUASCOZMFK-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.44, ALogP 4.5, HBA 8, HBD 2, PSA 122.94, QED 0.35
Compound (SMILES): O=C(Nc1nc(-c2cccc(F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: KJSGODHTKYUUSC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.42, ALogP 4.87, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: DXHUOOMKFAEHNI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.88, ALogP 5.39, HBA 6, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: NGWDKCBJORGYNH-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.33, ALogP 5.5, HBA 6, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: PNHFHLWPTUXJBM-VPUSJEBWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.64, ALogP 4.42, HBA 5, HBD 1, PSA 91.31, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: ABTGSHXDQYVHPC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.43, ALogP 5.75, HBA 6, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): CCc1cccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)c1F
InChIKey: ASAGNHDLPBTEOJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.49, ALogP 5.3, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): CCCCc1cccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)c1F
InChIKey: MYDNBARNHZVGCB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.54, ALogP 6.08, HBA 6, HBD 2, PSA 79.8, QED 0.34