lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: QDNSHFHBLOTJEL-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 402.26, ALogP 1.6, HBA 6, HBD 3, PSA 126.54, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: IYZQXWXELQNSSL-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.28, ALogP 2.35, HBA 6, HBD 2, PSA 100.52, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: XDLPPCQJFDNUNN-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 416.29, ALogP 2.32, HBA 6, HBD 3, PSA 112.55, QED 0.47
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1c(Cl)cncc1Cl
InChIKey: DJEWXRRXZIDZPP-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 337.21, ALogP 3.26, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CCc1ccccc1NCC(=O)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ZBYKQWHCGJJZQS-QPSGOUHRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 351.24, ALogP 3.51, HBA 4, HBD 2, PSA 66.38, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: ROZAGBBQQZPSIQ-AERZKKPOSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 2.91, HBA 5, HBD 3, PSA 95.48, QED 0.53
Compound (SMILES): NC(=O)c1ccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)cc1
InChIKey: PQQBVUPQGDSKPT-IGCPIRJNSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.21, ALogP 2.05, HBA 5, HBD 3, PSA 109.47, QED 0.54
Compound (SMILES): O=C(CNc1ccccc1Br)N/N=C/c1c(Cl)cncc1Cl
InChIKey: OFBZPYIMVXAJEK-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.08, ALogP 3.71, HBA 4, HBD 2, PSA 66.38, QED 0.59
Compound (SMILES): Cc1ccccc1Oc1ccccc1NCC(=O)N/N=C/c1c(Cl)cncc1Cl
InChIKey: GLYFWGQPZGNBOY-NSKAYECMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 5.05, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): O=C(CNc1cccc(-n2cncn2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: UPMPVIGBOBQAOT-RREIPUBJSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.23, ALogP 2.53, HBA 7, HBD 2, PSA 97.09, QED 0.5
Compound (SMILES): O=C(CNc1cccc(OCCN2CCOCC2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: HCNKETQMJSMKQA-OPEKNORGSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 452.34, ALogP 2.66, HBA 7, HBD 2, PSA 88.08, QED 0.45
Compound (SMILES): O=C(CNc1cccc(C(=O)NCCN2CCOCC2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: DKRABYOJMLGXOH-LUOAPIJWSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.37, ALogP 2.01, HBA 7, HBD 3, PSA 107.95, QED 0.38
Compound (SMILES): O=C(CNc1cccc(-n2cccn2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ANZIMEGRLGJTRR-GZIVZEMBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.25, ALogP 3.14, HBA 6, HBD 2, PSA 84.2, QED 0.5
Compound (SMILES): Cc1ccc(Oc2cccc(NCC(=O)N/N=C/c3c(Cl)cncc3Cl)c2)cc1
InChIKey: GFILHCUXWQGXCW-NSKAYECMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 5.05, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): O=C(CNc1ccc(Br)cc1)N/N=C/c1ccncc1
InChIKey: YVWLBCCABOCFSB-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 333.19, ALogP 2.41, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccncc1
InChIKey: CWUZHXXAZSEESR-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): O=C(COc1cccc(Cl)c1)N/N=C/c1ccncc1
InChIKey: LWZAAJNMFIEBCJ-RQZCQDPDSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.72, ALogP 2.26, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): N#Cc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: XLXCRKHJWDKJJL-VXLYETTFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 1.52, HBA 5, HBD 2, PSA 90.17, QED 0.64
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1ccncc1
InChIKey: XMRRJWMAVDAELT-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 1.78, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: FENQBUSSSWWVGH-DJKKODMXSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 in human U2OS cells assessed as inhibition of morphine-induced translocation of arrestin-GFP to mu opioid receptor preincubated for 60 mins by Transfluor assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.32, ALogP 0.74, HBA 5, HBD 3, PSA 109.47, QED 0.54
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccncc1
InChIKey: HTBWNFFLHDWPKO-LICLKQGHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 254.29, ALogP 1.64, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: LHAZDFBNDIQNSG-VCHYOVAHSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(Br)c1)N/N=C/c1ccncc1
InChIKey: IMHZPGSAJFPMPX-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.19, ALogP 2.41, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: FUINKNCQXKOPCC-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 1.95, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: YKLNVZIGQDKBKJ-ZVHZXABRSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.22, HBA 5, HBD 2, PSA 75.61, QED 0.48
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: HDOAZITZHWAPBC-VCHYOVAHSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.39, ALogP 2.37, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): O=C(CNc1cccc(I)c1)N/N=C/c1ccncc1
InChIKey: NQUXXYXWCDDVOF-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.19, ALogP 2.25, HBA 4, HBD 2, PSA 66.38, QED 0.48
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccncc1
InChIKey: RCCVKJHSAFZVCK-ZVBGSRNCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 2.66, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: KYWXYKMZNMJBMK-KEBDBYFISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1, HBA 5, HBD 3, PSA 95.48, QED 0.55
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C/c1ccncc1
InChIKey: VMAXSMDCALUDGQ-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.28, ALogP 1.78, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(CNc1ccc(C(F)(F)F)cc1)N/N=C/c1ccncc1
InChIKey: MGPIKLUDYRKGEL-ZVBGSRNCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.29, ALogP 2.66, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: QNWKTVKWUCLLKW-OEAKJJBVSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.44, HBA 5, HBD 2, PSA 75.61, QED 0.51
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)N/N=C/c1ccncc1
InChIKey: BBDOLYGGPDFTSD-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): CC(C)Oc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: GCACZVVZZDBXDI-RGVLZGJSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 2.43, HBA 5, HBD 2, PSA 75.61, QED 0.61
Compound (SMILES): CCc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: QBVRFKUXWPJCLL-YBFXNURJSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 2.21, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): N#Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: DYZSJHSFHRQNOO-VXLYETTFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 1.52, HBA 5, HBD 2, PSA 90.17, QED 0.64
Compound (SMILES): CC(C)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: RFWPXSDFGNBNOU-RGVLZGJSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.77, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: GKLCWXCSSBEZOG-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 0.29, HBA 6, HBD 3, PSA 126.54, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: QMLXQQRVHZUGBW-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.4, ALogP 1.02, HBA 6, HBD 3, PSA 112.55, QED 0.51
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: UARSDBIUIHWZIX-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 1.95, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): CCOc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: AZQKHXMVHKDTMG-YBFXNURJSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 2.04, HBA 5, HBD 2, PSA 75.61, QED 0.61
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: JOLSJUBVJOKHPC-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): CCc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: CRNYTDXCQPYSKT-YBFXNURJSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.21, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): CC(C)c1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: ZIEPJWSRMJKZII-RGVLZGJSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.77, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): O=C(CNc1ccccc1Cc1ccccc1)N/N=C/c1ccncc1
InChIKey: AAIWLGYRFBGQGP-BUVRLJJBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 3.23, HBA 4, HBD 2, PSA 66.38, QED 0.51
Compound (SMILES): O=C(CNc1ccc(I)cc1)N/N=C/c1ccncc1
InChIKey: FULUEKSFCKMLOI-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.19, ALogP 2.25, HBA 4, HBD 2, PSA 66.38, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: DBOJIDIDWAEJBX-VXLYETTFSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.6, HBA 5, HBD 3, PSA 95.48, QED 0.56
Compound (SMILES): O=C(CNc1ccccc1N1CCCCC1)N/N=C/c1ccncc1
InChIKey: KBADKPIKADOWKH-HYARGMPZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.63, HBA 5, HBD 2, PSA 69.62, QED 0.63
Compound (SMILES): NC(=O)c1ccc(NCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: ZDFPEJXOJWVUDZ-DJKKODMXSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 0.74, HBA 5, HBD 3, PSA 109.47, QED 0.54
Compound (SMILES): Cc1ccccc1Oc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: BMZKEDCARTWLMU-ZVHZXABRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): O=C(CNc1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)N/N=C/c1ccncc1
InChIKey: QXRBEAPKMFMRIP-UVHMKAGCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 4.33, HBA 6, HBD 2, PSA 84.84, QED 0.41
Compound (SMILES): O=C(CNc1cccc(-n2cncn2)c1)N/N=C/c1ccncc1
InChIKey: PHVMQBQLLXMBMT-AWQFTUOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 1.22, HBA 7, HBD 2, PSA 97.09, QED 0.53
Compound (SMILES): O=C(CNc1cccc(C(=O)NCCN2CCOCC2)c1)N/N=C/c1ccncc1
InChIKey: UMDVBDLUZLCYGS-MFKUBSTISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 0.71, HBA 7, HBD 3, PSA 107.95, QED 0.42
Compound (SMILES): O=C(CNc1cccc(C(=O)Nc2cccnc2)c1)N/N=C/c1ccncc1
InChIKey: NUBYLZGCZBFMSZ-WYMPLXKRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 374.4, ALogP 2.29, HBA 6, HBD 3, PSA 108.37, QED 0.43
Compound (SMILES): COc1ccc(Oc2cccc(NCC(=O)N/N=C/c3ccncc3)c2)cc1
InChIKey: WBCDNYKVIHDVTM-ZVHZXABRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.42, ALogP 3.44, HBA 6, HBD 2, PSA 84.84, QED 0.46
Compound (SMILES): O=C(CNc1cccc(-n2cccn2)c1)N/N=C/c1ccncc1
InChIKey: CHKFOOXYQJMUPL-UDWIEESQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 1.83, HBA 6, HBD 2, PSA 84.2, QED 0.54
Compound (SMILES): O=C(CNc1cccc(Oc2ccc(F)c(F)c2)c1)N/N=C/c1ccncc1
InChIKey: MMTWZPFLFCFRSH-BRJLIKDPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 382.37, ALogP 3.71, HBA 5, HBD 2, PSA 75.61, QED 0.48
Compound (SMILES): O=C(CNc1cccc(Oc2ccc(F)cc2F)c1)N/N=C/c1ccncc1
InChIKey: SITGAFUOGTVUJV-BRJLIKDPSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.37, ALogP 3.71, HBA 5, HBD 2, PSA 75.61, QED 0.48
Compound (SMILES): Cc1ccc(Oc2cccc(NCC(=O)N/N=C/c3ccncc3)c2)cc1
InChIKey: OCOFWWRLWULHEU-ZVHZXABRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 360.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): O=C(CNc1cccc(Oc2cccnc2)c1)N/N=C/c1ccncc1
InChIKey: TZWZXUPXRIVEDQ-FSJBWODESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 2.83, HBA 6, HBD 2, PSA 88.5, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(OCc2ccccc2)c1)c1ccncc1
InChIKey: DCJIPWKGABWYAG-KOEQRZSOSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.61, HBA 5, HBD 2, PSA 75.61, QED 0.47
Compound (SMILES): COc1cccc(NCC(=O)N/N=C(\C)c2ccncc2)c1
InChIKey: PWMGIYOLYSEHBN-XDHOZWIPSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 2.04, HBA 5, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(Oc2ccccc2)c1)c1ccncc1
InChIKey: VFKYFTQIVJAIAA-LFVJCYFKSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.83, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(=O)Nc2ccccc2)c1)c1ccncc1
InChIKey: BXMIHYGPXLIJBT-WGOQTCKBSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.29, HBA 5, HBD 3, PSA 95.48, QED 0.43
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccnc2ccccc12
InChIKey: YUVQFJROBFZPCR-SSDVNMTOSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.45, HBA 4, HBD 2, PSA 66.38, QED 0.55
Compound (SMILES): Cn1cncc1/C=N/NC(=O)CNc1cccc(Cl)c1
InChIKey: SGLMDVZVVJDCJB-REZTVBANSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.74, ALogP 1.64, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccsc1
InChIKey: UGNQAGPYMDIZPH-FRKPEAEDSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.78, ALogP 2.96, HBA 4, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccoc1
InChIKey: AIAKTHFJCFVEHL-FRKPEAEDSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.71, ALogP 2.5, HBA 4, HBD 2, PSA 66.63, QED 0.65
Compound (SMILES): CC(=O)NNS(=O)(=O)c1ccc2nc(-c3c(C)n[nH]c3N)sc2c1
InChIKey: NZMNHEDTRJETPO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.43, ALogP 0.91, HBA 7, HBD 4, PSA 142.86, QED 0.51
Compound (SMILES): Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NNc3ccccc3)cc2s1
InChIKey: NTTCVKDMUQWRBT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.49, ALogP 2.88, HBA 7, HBD 4, PSA 125.79, QED 0.38
Compound (SMILES): Nc1n[nH]c(Nc2ccc(SNc3nccs3)cc2)c1-c1nc2ccccc2s1
InChIKey: UKAMIEAFDOKWOO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.58, ALogP 5.59, HBA 9, HBD 4, PSA 104.54, QED 0.26
Compound (SMILES): c1ccc(CNc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)cc1
InChIKey: UZCIIKBMBWPCPB-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.53, ALogP 4.14, HBA 7, HBD 3, PSA 74.76, QED 0.45
Compound (SMILES): O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)C1CC1
InChIKey: MXBLYRATERLGDV-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.48, ALogP 2.88, HBA 7, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): c1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)nc1
InChIKey: MKKLSYDPLIGCEH-CQSZACIVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.49, ALogP 3.67, HBA 8, HBD 3, PSA 87.65, QED 0.48
Compound (SMILES): c1ccc(-c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)nc2)cc1
InChIKey: HUOMCOTYFPAAAZ-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.59, ALogP 5.33, HBA 8, HBD 3, PSA 87.65, QED 0.31
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: HBSMMMCZYUSYTC-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.59, ALogP 3.5, HBA 10, HBD 3, PSA 100.12, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)nc2)CC1
InChIKey: PHUUEVDLBFUJFT-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.64, ALogP 3.42, HBA 10, HBD 3, PSA 94.13, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)nc1
InChIKey: VXVCNRDTZCRXAJ-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.5, ALogP 3.54, HBA 9, HBD 3, PSA 111.44, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)c2)CC1
InChIKey: JIRKYKPKKMBVSQ-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.65, ALogP 4.02, HBA 9, HBD 3, PSA 81.24, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1
InChIKey: BSDQTBOIQVZETJ-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 4.14, HBA 8, HBD 3, PSA 98.55, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)cc1
InChIKey: DMNXZAHGECRXEK-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 4.14, HBA 8, HBD 3, PSA 98.55, QED 0.45
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(N3CCCCC3)cc2)n1
InChIKey: ZZLVEWOLLXSEDR-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.63, ALogP 5.26, HBA 8, HBD 3, PSA 78, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)cc1
InChIKey: ISPJDYFLKGYURH-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.63, ALogP 3.52, HBA 9, HBD 3, PSA 112.14, QED 0.36
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(CN3CCCC3)cc2)n1
InChIKey: DUWDBYDLGXYJED-OAQYLSRUSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.63, ALogP 4.87, HBA 8, HBD 3, PSA 78, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1
InChIKey: MANVBJSHDFNRGD-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.65, ALogP 4.45, HBA 9, HBD 3, PSA 108.9, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)CC1
InChIKey: PTWVRMLTZHFAER-OAQYLSRUSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.66, ALogP 3.66, HBA 9, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): c1cn(Cc2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)cn1
InChIKey: DXSHGHOITDSZNE-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.59, ALogP 4.52, HBA 9, HBD 3, PSA 92.58, QED 0.32
Compound (SMILES): O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1cnccn1
InChIKey: RMJCUNREGFHDNN-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 2.57, HBA 9, HBD 3, PSA 117.61, QED 0.45
Compound (SMILES): c1csc(-c2ccc(Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)c1
InChIKey: FUJSLXQKMBXMNG-LJQANCHMSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.63, ALogP 6, HBA 8, HBD 3, PSA 74.76, QED 0.28
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(-c3ccsc3)cc2)n1
InChIKey: AIBQMLRZIXGSKN-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.63, ALogP 6, HBA 8, HBD 3, PSA 74.76, QED 0.28
Compound (SMILES): O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccc(F)cc1
InChIKey: RIXQKJGRHDSTQH-MRXNPFEDSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 3.92, HBA 7, HBD 3, PSA 91.83, QED 0.44
Compound (SMILES): Fc1c(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccnc1Nc1ccccc1
InChIKey: PMRUTNZSWNHEQJ-CQSZACIVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 4.41, HBA 7, HBD 3, PSA 74.76, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4nc(N[C@@H]5CCNC5)c5sccc5n4)ccn3)cc2)CC1
InChIKey: YNQZOKGJTAUDLJ-HXUWFJFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.66, ALogP 3.53, HBA 9, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccc(N2CCOCC2)cc1
InChIKey: UJJXURHDFSFZGT-LJQANCHMSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.62, ALogP 3.62, HBA 9, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)C1CC1
InChIKey: JBYHAFIQCAXEEH-GFCCVEGCSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 2.43, HBA 8, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(NC2CCCCC2)n1
InChIKey: FYLHMFHRDDCPPA-MRXNPFEDSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.27, HBA 7, HBD 3, PSA 74.76, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1
InChIKey: QEIMWOIRHAZISA-LLVKDONJSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 1.9, HBA 8, HBD 3, PSA 108.9, QED 0.61
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(NC2CCOCC2)n1
InChIKey: ZSBFTMPYIYVIIL-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 3.12, HBA 8, HBD 3, PSA 83.99, QED 0.61
Compound (SMILES): CC(C)Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1
InChIKey: PNHIKXOKOOQDIT-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.35, HBA 7, HBD 3, PSA 74.76, QED 0.65
Compound (SMILES): O=C(Nc1cc(-c2nc(N[C@H]3CNC[C@@H]3O)c3sccc3n2)ccn1)c1cccs1
InChIKey: PANQXVXSWCKSOI-KBPBESRZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 2.81, HBA 9, HBD 4, PSA 112.06, QED 0.38
Compound (SMILES): CN1CC[C@@H](Nc2nc(-c3ccnc(NC(=O)c4cccs4)c3)nc3ccsc23)C1
InChIKey: WBMQPMNJVTUYLP-CQSZACIVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.57, ALogP 4.18, HBA 8, HBD 2, PSA 83.04, QED 0.49
Compound (SMILES): NC(=O)CN1C[C@H](Nc2nc(-c3ccnc(NC(=O)c4cccs4)c3)nc3ccsc23)[C@@H](O)C1
InChIKey: QLQQXLMFESGIHU-GJZGRUSLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.59, ALogP 2.01, HBA 10, HBD 4, PSA 146.36, QED 0.3
Compound (SMILES): N[C@H](CNc1nc(-c2ccnc(NC(=O)c3cccs3)c2)nc2ccsc12)Cc1ccc(C(F)(F)F)cc1
InChIKey: GYKCIVWHQBSEHL-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 6.07, HBA 8, HBD 3, PSA 105.82, QED 0.22
Compound (SMILES): NC(=O)CN1CC[C@@H](Nc2nc(-c3ccnc(Nc4ccccc4)c3)nc3ccsc23)C1
InChIKey: JRBWEOQURXGOGJ-QGZVFWFLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 3.47, HBA 8, HBD 3, PSA 109.06, QED 0.4
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Sc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)n1
InChIKey: FRYRSOUGCVOQKP-WOJBJXKFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 624.83, ALogP 5.52, HBA 13, HBD 4, PSA 125.46, QED 0.17
Compound (SMILES): Cc1[nH]ncc1-c1nc(N[C@@H]2CCNC2)c2sccc2n1
InChIKey: SOGUUUWAKMZIBD-SECBINFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.39, ALogP 2.16, HBA 6, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): Cc1[nH]ncc1-c1nc(NC[C@@H](N)Cc2ccccc2)c2sccc2n1
InChIKey: MCZSYSLIGBKUDS-AWEZNQCLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.48, ALogP 3.37, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CSc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RRXRVGBFTJMNCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.37, ALogP 3.93, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CSc1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: HAYZZFLLNRWOCR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.43, ALogP 3.79, HBA 7, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: KIXVHQHQMOEIDC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.36, ALogP 3.08, HBA 7, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): COc1cccc2sc(-c3cn4nc(SC)sc4n3)nc12
InChIKey: WZBZHHVVXJFVGP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.45, ALogP 3.8, HBA 8, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1nn2cc(-c3cc4cccc(OC)c4o3)nc2s1
InChIKey: VHHKRYURBTXBLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3cc4ccc(OC)c(OC)c4o3)nc2s1
InChIKey: WJZRJEHLQRMSNF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57