lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-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 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
InChIKey: GNZPMJDEUIVORU-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.33, ALogP 1.81, HBA 5, HBD 2, PSA 95.25, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: UEZPPFDNXOFISI-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 316.39, ALogP 2.57, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O
InChIKey: MDJCUXFFMNEBHG-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 377.36, ALogP 4.29, HBA 6, HBD 3, PSA 113.73, QED 0.46
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
InChIKey: GNZPMJDEUIVORU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 1.81, HBA 5, HBD 2, PSA 95.25, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: UEZPPFDNXOFISI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.39, ALogP 2.57, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O
InChIKey: MDJCUXFFMNEBHG-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 377.36, ALogP 4.29, HBA 6, HBD 3, PSA 113.73, QED 0.46
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-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 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
InChIKey: GNZPMJDEUIVORU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 1.81, HBA 5, HBD 2, PSA 95.25, QED 0.75
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 using 12 ng baculovirus-expressed Cdc7/Dbf4 and 2 μM Jerini peptide substrate A-A11 (biotin-C6linker-TPSDSLIYDDGLS) (SEQ ID NO:5). Reactions were initiated with λ-[33P]-ATP (1 μM, 20 mCi/μmol) and quenched after 1 hour with 5 volumes of stop buffer (50 mM EDTA, 2 M NaCl). The reactions were incubated for 30 minutes on streptavidin-coated plates, washed, and quantified using a TopCount scintillation plate reader (Packard). IC50 values are determined via non-linear regression fitting of the data. Ki values are generated assuming ATP-competitive (equilibrium) inhibition and using the experimentally determined apparent ATP Km of Cdc7 (0.7 μM).
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-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 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PASK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-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 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): COc1ccc2c(C)c(C(=O)N(CCCN3CCCCC3)c3ccccc3)oc2c1
InChIKey: UGKUXKJKFRZEQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.53, ALogP 5.27, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(CCCN2CCCCC2)c2ccccc2)oc2ccccc12
InChIKey: CTMDNCSJPPQMLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 376.5, ALogP 5.26, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant MST2 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccnc(-c2cc(OC)ccn2)c1
InChIKey: IMEVSAIFJKKDAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to Histamine H1 receptor
Measurement: Ki = 8858 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor
Measurement: Ki = 5466 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor
Measurement: Ki = 2447 nM (pChEMBL 5.610000133514404)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: LIKZWSUAMNZHAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 2688 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to Histamine H1 receptor
Measurement: Ki = 3727 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: WLRYRZNBAXGEKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 433.54, ALogP 4.83, HBA 8, HBD 2, PSA 83.4, QED 0.45
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human Cdk5/p35 activity
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
InChIKey: GRHRNWSXMRDJHN-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 323.44, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUFQQFYKFBCORO-HOEBCYHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 804.95, ALogP 4.5, HBA 6, HBD 6, PSA 186.72, QED 0.08