lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1
InChIKey: AUDNGNGLLRZLDR-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.39, ALogP 2.61, HBA 3, HBD 4, PSA 96.93, QED 0.58
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1
InChIKey: KOHNRDPXFDZZJF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.38, ALogP 3.6, HBA 6, HBD 1, PSA 80.52, QED 0.61
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): CN1CCC1COc1cncc(CCc2ccncc2)c1
InChIKey: CXZZKTFGTNQHGD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 283.37, ALogP 2.34, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): NNc1cc(N2CCOCC2)nc(OCCc2ccccn2)n1
InChIKey: WXUFSUOATCYYET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 0.62, HBA 8, HBD 2, PSA 98.42, QED 0.59
Compound (SMILES): CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1
InChIKey: PKCDDUHJAFVJJB-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 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc4c(s3)CCCC4)c2c1
InChIKey: XCVOMKXWDRSPAQ-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.37, ALogP 2.81, HBA 6, HBD 1, PSA 80.52, QED 0.75
Compound (SMILES): O=C(O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: WICLISNBDMGFST-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12
InChIKey: WAKGEHXTOOFEAE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 2.09, HBA 6, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): NC(COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: VUDAXHCEPITOSW-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 361.42, ALogP 4.32, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIKey: YRVUIUXIVOZCGV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.47, ALogP 4.27, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: VOAZYSSSBBQYMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 3.15, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): COc1cccc(OC)c1CNc1nc(NC2CCCCC2)nc2ccc(Cl)cc12
InChIKey: NECQZMQPXFYVOY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 426.95, ALogP 5.66, HBA 6, HBD 2, PSA 68.3, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIKey: RTYJMUXLFRYRBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.66, ALogP 5.79, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN(C)C)cc2NC3=O)ccc1O
InChIKey: VWACUNWBMWWMPJ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.53, ALogP 4.06, HBA 6, HBD 4, PSA 102.93, QED 0.4
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: WNMXOXGXHRHBLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 4.24, HBA 6, HBD 1, PSA 81.42, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)c(N)c12
InChIKey: OULGHWYAFYSZGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.26, ALogP 0.62, HBA 5, HBD 2, PSA 86.93, QED 0.72
Compound (SMILES): Clc1cc2nn[nH]c2cc1Cl
InChIKey: HHEBHJLYNLALHM-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 188.02, ALogP 2.26, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NC(CO)Cc1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: DPPIQOOVRLCHQC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.85, ALogP 3.74, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CC)c3cc[nH]c3n2)cc1
InChIKey: VRIFJAKXSBXYFZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.4, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CN(C)c1cc2sncc2cc1NC(=O)C(=O)O
InChIKey: PNAPQQCRNHMIER-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.29, ALogP 1.39, HBA 5, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
InChIKey: OETCTXGISYWYMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.39, ALogP 2.93, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(-c2ncnc3[nH]ccc23)ccc1F
InChIKey: LZXPYCSHIFEZMR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.24, ALogP 3.07, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc21
InChIKey: RJZDECGDCKOHBV-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.38, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)s1
InChIKey: JRLSUZIPUYDUKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.26, ALogP 4.42, HBA 4, HBD 2, PSA 76.88, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=N)Nc1nccc(-c2cccs2)n1
InChIKey: RSFBNWZRZYKDMI-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 339.42, ALogP 3.35, HBA 5, HBD 3, PSA 82.92, QED 0.49
Compound (SMILES): COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1
InChIKey: OEJQBEJOXJYPRT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.32, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1OC
InChIKey: KHVGJDSHXSUFAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 4.04, HBA 5, HBD 1, PSA 52.08, QED 0.78
Compound (SMILES): O=C(c1cc(-c2ccc3[nH]ncc3c2)on1)N1CCCC(O)C1
InChIKey: GNZPMJDEUIVORU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.33, ALogP 1.81, HBA 5, HBD 2, PSA 95.25, QED 0.75
Compound (SMILES): CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ALZXWBKJJOMNHK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.32, ALogP 5.49, HBA 6, HBD 1, PSA 93.99, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1Cl
InChIKey: BUDUKLTWKFDUDT-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 441.92, ALogP 5.51, HBA 6, HBD 2, PSA 97.48, QED 0.5
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cc(C)c(-c3ccc4[nH]nc(C)c4c3)s2)c1
InChIKey: UAQJVFADAYIBGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.52, ALogP 5.41, HBA 4, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: UEZPPFDNXOFISI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.39, ALogP 2.57, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2c1C
InChIKey: WUTNLCUQZGDRGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.33, ALogP 1.53, HBA 8, HBD 2, PSA 148.7, QED 0.4
Compound (SMILES): CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc12
InChIKey: GALVWTFFXPRMQM-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIKey: PMYGRZOHSCYHIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: KAKFXRYHYUPXSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
InChIKey: YDWMUCKJUNLURC-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.56, ALogP 5.41, HBA 5, HBD 2, PSA 88.84, QED 0.4
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1
InChIKey: AQZIXHSRFOGYHF-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 307.35, ALogP 2.7, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: DQKXIWVDLDLOSL-PLRJNAJWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 451.53, ALogP 4.08, HBA 6, HBD 2, PSA 104.7, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCCl)cc1
InChIKey: PFBSBFFUFZPNAB-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.23, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: VFGCMJDXLFMWON-ZSOIEALJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HPTWABVHEZXCFE-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.81, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCCl)cc1
InChIKey: PFBSBFFUFZPNAB-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.23, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: VFGCMJDXLFMWON-ZSOIEALJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HPTWABVHEZXCFE-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.81, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5