lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding constant for full-length ERK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Binding constant for full-length GSK3A
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding constant for full-length GSK3B
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Binding constant for full-length IKK-epsilon
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding constant for TXK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding constant for TYK2(Kin.Dom.2/JH1 - catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding constant for full-length JNK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding constant for full-length JNK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding constant for full-length LIMK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding constant for full-length LIMK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding constant for full-length LKB1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding constant for full-length MARK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding constant for full-length MEK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding constant for full-length MEK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Binding constant for full-length MEK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding constant for full-length MELK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding constant for full-length MKNK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding constant for AAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 9773.4 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 7944.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as reduction in store-operated calcium entry after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.33, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA-A receptor alpha-1/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3 receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C#N)CCCN2
InChIKey: NABVVTOOBQEZGR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 465.55, ALogP 3.19, HBA 8, HBD 1, PSA 117.44, QED 0.42
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OHKIVHLQMSGSHE-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.54, ALogP 3.32, HBA 7, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1[N+](=O)[O-])CCCN2
InChIKey: PGSNGOGCWPCEDH-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.54, ALogP 3.23, HBA 9, HBD 1, PSA 136.79, QED 0.22
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1Br)CCCN2
InChIKey: CICPWOGAFQCAEW-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.44, ALogP 4.08, HBA 7, HBD 1, PSA 93.65, QED 0.37
Compound (SMILES): CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: QCBJKSPBZMFARB-WSMAPWEXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of very late antigen-4 (VLA-4)/vascular cell adhesion molecule-1(VCAM -1) interaction
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.34, ALogP 3.77, HBA 6, HBD 3, PSA 111.71, QED 0.43
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NC(C)=O)CCCN2
InChIKey: OJTBKASAMAYZRX-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.6, ALogP 3.28, HBA 8, HBD 2, PSA 122.75, QED 0.36
Compound (SMILES): C=Cc1cc2c(nc1CCCCC(=O)N(C)[C@@H](CC(=O)OC)c1ccc(OC)nc1)NCCC2
InChIKey: VSAKVGBQGGPIJH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.58, ALogP 3.96, HBA 7, HBD 1, PSA 93.65, QED 0.4
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1N)CCCN2
InChIKey: VQFZVRMJIHFIPZ-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.56, ALogP 2.9, HBA 8, HBD 2, PSA 119.67, QED 0.41
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C)CCCN2
InChIKey: KJTGODHDGKRMDH-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.57, ALogP 3.63, HBA 7, HBD 1, PSA 93.65, QED 0.43
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1-c1ccccc1)CCCN2
InChIKey: XCTHUNKHDUMJGV-SANMLTNESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 516.64, ALogP 4.99, HBA 7, HBD 1, PSA 93.65, QED 0.28
Compound (SMILES): COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NS(C)(=O)=O)CCCN2
InChIKey: BPFSDEAWEWNYMO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.65, ALogP 2.69, HBA 9, HBD 2, PSA 139.82, QED 0.31
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro inhibition of [3H]-Cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2 at 100 uM
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: MKKMTLJJZXKVQU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.45, ALogP 3.69, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CC(=O)OCn1c([S+]([O-])Cc2ccccn2)nc2ccccc21
InChIKey: DXEBEBRFBVATNJ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.26, HBA 6, HBD 0, PSA 80.07, QED 0.53
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIKey: ITJCKQTXCLGXHE-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL1 (unknown origin) expressed in mouse 32D cells assessed as BCR-ABL1-mediated cell proliferation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.45, ALogP 3.68, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): C=COC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
InChIKey: SDLOERKJJNIIBC-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.51, ALogP 4.29, HBA 7, HBD 0, PSA 80.07, QED 0.35
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YWQUFKJVMWHDSN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.47, ALogP 3.69, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: JDVPIZHFGBVEBT-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.4, ALogP 2.89, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CCN2CCCCC2)c1C
InChIKey: NTKKYYXVVRAMIR-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.65, ALogP 4.65, HBA 6, HBD 0, PSA 57.01, QED 0.38
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIKey: XHVRBDKLEAIHJP-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.6, ALogP 5.25, HBA 9, HBD 0, PSA 123.21, QED 0.14
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C
InChIKey: PRFIJCBKPKJUGQ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 5.21, HBA 7, HBD 0, PSA 80.07, QED 0.3
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C
InChIKey: UMNPNRWGHUHFDS-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.6, ALogP 5.34, HBA 7, HBD 0, PSA 80.07, QED 0.27
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCC(C)C)c1C
InChIKey: HPGYIOQSPVFGSE-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.58, ALogP 4.8, HBA 7, HBD 0, PSA 80.07, QED 0.39
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C
InChIKey: YYWYUAGZOKRMGF-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.92, ALogP 6.29, HBA 7, HBD 0, PSA 80.07, QED 0.21
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCCCl)c1C
InChIKey: DRXBRPWKDUDMAX-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.97, ALogP 4.38, HBA 7, HBD 0, PSA 80.07, QED 0.31
Compound (SMILES): CCOC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
InChIKey: PKLJRWZFZCJLDM-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 4.16, HBA 7, HBD 0, PSA 80.07, QED 0.45
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccccc1
InChIKey: LJKVJIWDGOWYLR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.75, ALogP 3.14, HBA 3, HBD 1, PSA 34.15, QED 0.87