lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: XYZNKCSDQRKAFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.25, ALogP 3.94, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OCC(N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: UMTWTCVTRDYHQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.43, ALogP 4.3, HBA 5, HBD 2, PSA 89.71, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1
InChIKey: YUZBUEYGRDAFSB-XMHGGMMESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.17, ALogP 3.53, HBA 6, HBD 1, PSA 108.39, QED 0.37
Compound (SMILES): O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc1cccnc1
InChIKey: ITCZKQCXYLHNFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.43, ALogP 2.98, HBA 4, HBD 4, PSA 108.04, QED 0.52
Compound (SMILES): CN(C)c1ccc(N)c2ccccc12
InChIKey: HLHYXKMOBCRCRR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 186.26, ALogP 2.49, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-BYNJWEBRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIKey: FKIZXQTYONDVEX-QQTULTPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.46, ALogP 3.76, HBA 5, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: OMKZJNFKGWJFNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.82, ALogP 3.56, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: PLHUMPJXRHMFFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): OCCNc1cc2cc(-c3ccncc3)ccc2cn1
InChIKey: IIRXSFAOXPAZJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: CRKQBJZCCHKEGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: YVKVSKQNYIHXPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.08, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC(C)(O)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: UEJXQVWENDKSJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.4, ALogP 3.11, HBA 7, HBD 1, PSA 81.13, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIKey: UZDYRCLWJQOHSM-QOMWVZHYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.53, ALogP 3.87, HBA 5, HBD 0, PSA 97.71, QED 0.66
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: PTVPBWWDGZSEAF-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.42, ALogP 5.74, HBA 5, HBD 3, PSA 92.93, QED 0.35
Compound (SMILES): NC(=O)c1sc2c(Br)ccc(Cl)c2c1N
InChIKey: PAIFYAZSILXLBO-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.58, ALogP 3, HBA 3, HBD 2, PSA 69.11, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)NCCO)c2)n1
InChIKey: LAFJLZWDOZQPGO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.55, QED 0.23
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1ccc(Cl)cc1
InChIKey: AQQWWOMMPDCTLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1
InChIKey: PRRYQINUAIQTFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.36, ALogP 3.62, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: ROQKRUGZHJUJIL-OWBHPGMISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.82, ALogP 2.33, HBA 5, HBD 0, PSA 68.5, QED 0.81
Compound (SMILES): CCOC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C#N)C1c1ccco1
InChIKey: NSYXCWYWACQNOH-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 409.42, ALogP 1.09, HBA 9, HBD 1, PSA 124.39, QED 0.64
Compound (SMILES): CC(C)c1cc(=O)[nH]c2[nH][nH]c(=O)c12
InChIKey: HQOCNFJGTTWKHC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP 0.67, HBA 2, HBD 3, PSA 81.51, QED 0.62
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ZPHAPKWGRXVJQR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.43, ALogP 4.18, HBA 6, HBD 1, PSA 93.99, QED 0.5
Compound (SMILES): O=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIKey: KYHMOCUKKUVQSG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.42, ALogP 3.87, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: KUNZDWIFPOMUOX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.7, ALogP 5.96, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): CC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: YGEACCLUBSGMMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: GAKKPKBEHVIOLH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 381.51, ALogP 3.1, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccncc2)c1
InChIKey: MJLKHAZEWYICMC-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 342.44, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCC(=O)O)c2)n1
InChIKey: KYJVTVJLGYDBGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.63, ALogP 5.95, HBA 5, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): NC(=O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: DZIPQNPWTUXXSJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.31, ALogP 3.06, HBA 3, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2cc(NN=Cc3ccco3)ncn2)n1
InChIKey: NERQMDXDVAZVNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.68, HBA 7, HBD 1, PSA 81.13, QED 0.44
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: QMMIFWYVGNVUCF-YYADALCUSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1ccccc1N2
InChIKey: UNPJSGSIMWLTCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.3, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)nc1
InChIKey: QTTYXMRMIOCNGZ-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 357.3, ALogP 4.16, HBA 4, HBD 2, PSA 90.7, QED 0.72
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CN5CC6C(CO)C6C5)cc4)cc23)ccc1Oc1ccccc1
InChIKey: WZZXMNBOPNKKSX-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.66, ALogP 6.51, HBA 7, HBD 2, PSA 79.74, QED 0.22
Compound (SMILES): Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: ZMEIPDPKFPZUIJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.78, ALogP 1.37, HBA 5, HBD 3, PSA 112.31, QED 0.78
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12
InChIKey: RLBVMDNZMOAABQ-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 329.34, ALogP 2.26, HBA 7, HBD 4, PSA 119.73, QED 0.43
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Br)c(F)c3F)cncc2s1
InChIKey: AWJPVXSHMIELNJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.19, ALogP 4.1, HBA 3, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1
InChIKey: UDFDIIVNIYWXDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 394.44, ALogP 4.12, HBA 5, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): Cc1ccccc1-c1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
InChIKey: GJOXRIYWDHESDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.46, ALogP 4.43, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): OCCCNc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: YUOWJICKAJQZLS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.32, ALogP 2.42, HBA 4, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)Cc1ccccc1
InChIKey: NCPXFACDZCEIQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 631.76, ALogP 6.68, HBA 10, HBD 2, PSA 105.91, QED 0.17
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1
InChIKey: NIKNJFKATRPZSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.78, ALogP 5.2, HBA 3, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
InChIKey: GXKYSFQMTTZPGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.63, ALogP 6.75, HBA 7, HBD 2, PSA 84.21, QED 0.25
Compound (SMILES): c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
InChIKey: TVUWQDLBEOZVOU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.46, ALogP 4.65, HBA 6, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIKey: BRHXDZBOSDPKDA-GDWCLCACSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 330.3, ALogP 1.18, HBA 7, HBD 6, PSA 146.77, QED 0.28
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(C(C)NC(=O)c2sc(-c3ccncc3)nc2C)c1
InChIKey: ASMBMGMEQLFISS-HPRDVNIFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.45, ALogP 4.01, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC
InChIKey: CZQVOIDVDAVDFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: XYZNKCSDQRKAFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.25, ALogP 3.94, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OCC(N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: UMTWTCVTRDYHQQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.43, ALogP 4.3, HBA 5, HBD 2, PSA 89.71, QED 0.48
Compound (SMILES): O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc1cccnc1
InChIKey: ITCZKQCXYLHNFX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.43, ALogP 2.98, HBA 4, HBD 4, PSA 108.04, QED 0.52
Compound (SMILES): CN(C)c1ccc(N)c2ccccc12
InChIKey: HLHYXKMOBCRCRR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.26, ALogP 2.49, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-BYNJWEBRSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIKey: FKIZXQTYONDVEX-QQTULTPQSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.46, ALogP 3.76, HBA 5, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: OMKZJNFKGWJFNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.82, ALogP 3.56, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: PLHUMPJXRHMFFR-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): OCCNc1cc2cc(-c3ccncc3)ccc2cn1
InChIKey: IIRXSFAOXPAZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: CRKQBJZCCHKEGI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: YVKVSKQNYIHXPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.4, ALogP 3.08, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC(C)(O)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: UEJXQVWENDKSJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 3.11, HBA 7, HBD 1, PSA 81.13, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIKey: UZDYRCLWJQOHSM-QOMWVZHYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.53, ALogP 3.87, HBA 5, HBD 0, PSA 97.71, QED 0.66
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: PTVPBWWDGZSEAF-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 447.42, ALogP 5.74, HBA 5, HBD 3, PSA 92.93, QED 0.35
Compound (SMILES): NC(=O)c1sc2c(Br)ccc(Cl)c2c1N
InChIKey: PAIFYAZSILXLBO-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.58, ALogP 3, HBA 3, HBD 2, PSA 69.11, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)NCCO)c2)n1
InChIKey: LAFJLZWDOZQPGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.55, QED 0.23
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1ccc(Cl)cc1
InChIKey: AQQWWOMMPDCTLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1
InChIKey: PRRYQINUAIQTFJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.36, ALogP 3.62, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: ROQKRUGZHJUJIL-OWBHPGMISA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 330.82, ALogP 2.33, HBA 5, HBD 0, PSA 68.5, QED 0.81
Compound (SMILES): CCOC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C#N)C1c1ccco1
InChIKey: NSYXCWYWACQNOH-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 409.42, ALogP 1.09, HBA 9, HBD 1, PSA 124.39, QED 0.64
Compound (SMILES): CC(C)c1cc(=O)[nH]c2[nH][nH]c(=O)c12
InChIKey: HQOCNFJGTTWKHC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP 0.67, HBA 2, HBD 3, PSA 81.51, QED 0.62
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ZPHAPKWGRXVJQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.43, ALogP 4.18, HBA 6, HBD 1, PSA 93.99, QED 0.5
Compound (SMILES): O=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIKey: KYHMOCUKKUVQSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.42, ALogP 3.87, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: KUNZDWIFPOMUOX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 530.7, ALogP 5.96, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): CC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: YGEACCLUBSGMMJ-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 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: GAKKPKBEHVIOLH-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 381.51, ALogP 3.1, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccncc2)c1
InChIKey: MJLKHAZEWYICMC-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 342.44, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCC(=O)O)c2)n1
InChIKey: KYJVTVJLGYDBGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 527.63, ALogP 5.95, HBA 5, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): NC(=O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: DZIPQNPWTUXXSJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 254.31, ALogP 3.06, HBA 3, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2cc(NN=Cc3ccco3)ncn2)n1
InChIKey: NERQMDXDVAZVNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.38, ALogP 3.68, HBA 7, HBD 1, PSA 81.13, QED 0.44
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: QMMIFWYVGNVUCF-YYADALCUSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1ccccc1N2
InChIKey: UNPJSGSIMWLTCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.26, ALogP 3.3, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)nc1
InChIKey: QTTYXMRMIOCNGZ-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 357.3, ALogP 4.16, HBA 4, HBD 2, PSA 90.7, QED 0.72
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CN5CC6C(CO)C6C5)cc4)cc23)ccc1Oc1ccccc1
InChIKey: WZZXMNBOPNKKSX-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 544.66, ALogP 6.51, HBA 7, HBD 2, PSA 79.74, QED 0.22
Compound (SMILES): Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: ZMEIPDPKFPZUIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.78, ALogP 1.37, HBA 5, HBD 3, PSA 112.31, QED 0.78
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12
InChIKey: RLBVMDNZMOAABQ-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.34, ALogP 2.26, HBA 7, HBD 4, PSA 119.73, QED 0.43
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Br)c(F)c3F)cncc2s1
InChIKey: AWJPVXSHMIELNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.19, ALogP 4.1, HBA 3, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1
InChIKey: UDFDIIVNIYWXDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.44, ALogP 4.12, HBA 5, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): Cc1ccccc1-c1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
InChIKey: GJOXRIYWDHESDF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.46, ALogP 4.43, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): OCCCNc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: YUOWJICKAJQZLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 2.42, HBA 4, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)Cc1ccccc1
InChIKey: NCPXFACDZCEIQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 631.76, ALogP 6.68, HBA 10, HBD 2, PSA 105.91, QED 0.17
Compound (SMILES): CC(C)n1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: MLWMBKMQVQOSSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.53, ALogP 3.59, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): CCn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: ATGOJZIHHQXMBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.5, ALogP 3.03, HBA 7, HBD 3, PSA 96.76, QED 0.55
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CC3)c2)ncc1C1CC1)C1CCC1
InChIKey: PLHGRDHBKJDBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.51, ALogP 3.35, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: WFLUXPNQSNOSDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.54, ALogP 3.74, HBA 7, HBD 3, PSA 96.76, QED 0.52
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: BGULRIZNMKERDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.57, ALogP 4.13, HBA 7, HBD 3, PSA 96.76, QED 0.5
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: BPUHLRZXPRJIDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.56, ALogP 3.36, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: OOXCKYWNRURMMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.61, ALogP 2.34, HBA 9, HBD 3, PSA 109.23, QED 0.41
Compound (SMILES): CC(C)N1CCC(n2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cn2)CC1
InChIKey: MJCWEXGCJMNQGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.66, ALogP 4.06, HBA 8, HBD 3, PSA 100, QED 0.42
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1
InChIKey: DLUFUVCAUGKHRL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of [gamma33P]ATP from human TBK1 expressed in insect sf21 cells measured for 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 544.48, ALogP 4.9, HBA 7, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1
InChIKey: VDDFCDUWOMCJQP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 by radiometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.34, ALogP 4.42, HBA 6, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): COCCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIKey: FMWYXEZJQFBDRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 426.29, ALogP 3.08, HBA 6, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1ccc(C(F)(F)F)cc1
InChIKey: CJDABHAABLSUIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.31, ALogP 5.37, HBA 5, HBD 3, PSA 78.94, QED 0.28
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccc(N2CCOCC2)c1
InChIKey: BHTWDDFYVRILBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 529.41, ALogP 4.19, HBA 7, HBD 3, PSA 91.41, QED 0.36
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)Cc1ccncc1
InChIKey: QRPHINQLIXMDSW-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 517.56, ALogP 4.91, HBA 7, HBD 1, PSA 107.06, QED 0.37
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)Cc1ccnc(F)c1
InChIKey: NLSAEFKWDAMZCC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.55, ALogP 5.05, HBA 7, HBD 1, PSA 107.06, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1
InChIKey: FEIOPVQTLJUJBR-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3ccc(S(C)(=O)=O)cc23)CC1
InChIKey: GJJRSPSNZFRQIQ-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12
InChIKey: DREBLEJJYUKNLT-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1
InChIKey: IKBGPCPPFWCFRO-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.96, ALogP 3.26, HBA 5, HBD 3, PSA 94.66, QED 0.48
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12
InChIKey: RMQXJQUUIKBXMM-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12
InChIKey: YEGSREZTMOWGTG-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 613.52, ALogP 1.74, HBA 8, HBD 5, PSA 161.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: MUPZZNZQFUCJBT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 569.47, ALogP 2.12, HBA 7, HBD 4, PSA 154.82, QED 0.32