lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
InChIKey: OPOGDZANLATWGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)s2)c1
InChIKey: LWBSSNRDDDFHSH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Brc1ccc2cnc(Nc3ccncn3)cc2c1
InChIKey: IWPWKQLFCMXCMD-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 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: OTQSCDWPCPZRIU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 4.1, HBA 8, HBD 2, PSA 97.46, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C4CCCCC4)no3)n2)cc(OC)c1OC
InChIKey: OTVCFDOYUHREFJ-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.49, ALogP 5.03, HBA 9, HBD 2, PSA 103.56, QED 0.51
Compound (SMILES): COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1
InChIKey: IILNBGZKSQQREW-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 420.49, ALogP 4.39, HBA 7, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12
InChIKey: UPPYTUNUGKDPSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.57, ALogP 2.95, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: VQPBIJGXSXEOCU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): CCCCNC(=O)c1cn(C(CC)CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: WDKDZAISMRAXQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.48, ALogP 3.91, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3nccc(Cl)c23)cc1
InChIKey: DFMCXVONDDGQIY-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 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): NC(=O)c1ccc(NC2CCCCC2N)nc1Nc1cccc(Cl)c1
InChIKey: MMFBBQQGBVPLQQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.86, ALogP 3.26, HBA 5, HBD 4, PSA 106.06, QED 0.66
Compound (SMILES): COCCn1cc(-c2ccncn2)c(-c2ccc(Cl)cc2)n1
InChIKey: HAWCKXFSLRGWOK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.78, ALogP 3.31, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): Nc1nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc2n1CC1CC1
InChIKey: MZIOLOXGGOLJMJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.49, ALogP 5.21, HBA 6, HBD 1, PSA 61.14, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: PQNWNVWJXPSZFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: PCQMERRARZKTPW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): CC(C)=C(C)c1cccc2c(CCCOc3cccc(Cl)c3Cl)c(C(=O)O)[nH]c12
InChIKey: PVPLRSZFJZXNCU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.35, ALogP 7, HBA 2, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(Cl)c23)c1
InChIKey: XGMWRIIMIJPGBH-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 277.74, ALogP 3.79, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): COc1cc(C(=O)O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YBQVRQQJXBGPTB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.72, ALogP 2.35, HBA 6, HBD 3, PSA 137.23, QED 0.77
Compound (SMILES): CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC
InChIKey: HRZOUBQYVUXBNS-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 483.64, ALogP 6.37, HBA 5, HBD 4, PSA 106.06, QED 0.25
Compound (SMILES): CCOc1ccccc1-c1cccc(-c2n[nH]c3nc(O)cc(C)c23)c1
InChIKey: SACRIVBWIXWZAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 4.7, HBA 4, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
InChIKey: RYYNGWLOYLRZLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: HATNHAMXMKJCEI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.42, ALogP 5.02, HBA 5, HBD 1, PSA 84.4, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(OC)c1
InChIKey: UNVKXVCDLOLPJE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CCCCN(CCC#N)C(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: JJGSOVIZOMZMCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.46, ALogP 4.26, HBA 4, HBD 2, PSA 101.46, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(-c2ccc3cn[nH]c3c2)c1
InChIKey: WONUEZVTDVQBDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.37, ALogP 5.01, HBA 2, HBD 3, PSA 69.81, QED 0.49
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIKey: SOVYWBOZOBVFLP-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 2.65, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): c1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1
InChIKey: NGDNKYRUKIPCLK-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 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=C(NN=Cc1cc(Br)c(O)c(Br)c1)Nc1ccccc1
InChIKey: TYLZTFWVTCNJKJ-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.07, ALogP 4.07, HBA 3, HBD 3, PSA 73.72, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3coc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIKey: GJKVMXDBPDDFHI-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.55, ALogP 4.85, HBA 6, HBD 3, PSA 105.65, QED 0.35
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: RPMKNQKYFFKBAZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 3.75, HBA 8, HBD 2, PSA 86.28, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1
InChIKey: UQJQNZHGEVLHST-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 373.21, ALogP 4.04, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: RFVBRKXQYUDGIO-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.45, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: GWMATETWMAQOFL-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 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
InChIKey: XTVULKIROSNNTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.64, ALogP 5.43, HBA 8, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-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 545.62, ALogP 5.73, HBA 7, HBD 3, PSA 114.99, QED 0.27
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YQKMXWUAKZDDLP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.54, ALogP 6.05, HBA 4, HBD 2, PSA 80.14, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: XFCOCCMXXFTEEC-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 352.44, ALogP 3.05, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 527.63, ALogP 5.72, HBA 10, HBD 2, PSA 126.14, QED 0.24
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccncn2)cc1Cl
InChIKey: HHHWHXLLZCRLAO-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N
InChIKey: GPVFWBNYDOWIIQ-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 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3csc(Br)c3)[nH]n2)cc1
InChIKey: JQAOLPKLHNHEJX-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 363.28, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): O=C1C(=NNc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1
InChIKey: LGAUPFRHNGMZDU-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 424.42, ALogP 2.44, HBA 6, HBD 3, PSA 122.78, QED 0.44
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIKey: JMIIFJIJWDCOEP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.42, ALogP 4.44, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)cc1
InChIKey: OSYFIVGHFZBFOD-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 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
InChIKey: OPOGDZANLATWGS-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 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)s2)c1
InChIKey: LWBSSNRDDDFHSH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Brc1ccc2cnc(Nc3ccncn3)cc2c1
InChIKey: IWPWKQLFCMXCMD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: OTQSCDWPCPZRIU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.48, ALogP 4.1, HBA 8, HBD 2, PSA 97.46, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C4CCCCC4)no3)n2)cc(OC)c1OC
InChIKey: OTVCFDOYUHREFJ-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.49, ALogP 5.03, HBA 9, HBD 2, PSA 103.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: DKNBUVLJQNRZKI-KXLXQLDUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human recombinant FASN thioesterase domain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1324.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZXORLLJNASICEY-FACPCSDQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human recombinant FASN thioesterase domain
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1847.83
Compound (SMILES): CC(C)Oc1ccc(C2=NC(CSc3nc4ncccc4o3)CO2)cc1
InChIKey: NKKRYBCQFBLYEO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl coA as substrate and [14C]NaHCO3 incubated for 5 mins prior to substrate addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.95, HBA 7, HBD 0, PSA 69.74, QED 0.61
Compound (SMILES): O=C1O[C@@H](CCc2ccccc2)[C@H]1Cc1ccccc1
InChIKey: YFMNROLMMYKJST-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Antagonist activity at recombinant FASN thioesterase domain by fluorogenic assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.34, ALogP 3.4, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: UYZYLDHDYYFCFP-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.34, ALogP 1.58, HBA 6, HBD 2, PSA 85.62, QED 0.83
Compound (SMILES): FCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DTIFFHAURKBXJT-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 186.19, ALogP 0.88, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)on1
InChIKey: DUGVMSMOUJQMMC-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat alpha7 nACHR at 10 uM
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2)on1
InChIKey: TYKDRDFDSIJSPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)no1
InChIKey: KOFXDHYGAAKMIA-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)no2)cc1
InChIKey: KZONDTNPVHWVKU-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): COCc1cc(OC[C@@H]2CCN2)no1
InChIKey: DCPBGIZDLFBSSR-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 198.22, ALogP 0.56, HBA 5, HBD 1, PSA 56.52, QED 0.75
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: RWITUAISEGLCND-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: VBDOHWUPELDKTQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1
InChIKey: BYCCDPZWEJHAMN-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): CN1CCC2(C1)C1CC3CC(C1)CC2C3.O=C(O)/C=C\C(=O)O
InChIKey: SWIQYYKGWFIKJQ-BTJKTKAUSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus Matrix protein 2 V27A mutant
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 205.34, ALogP 2.76, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1sc2ccccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: HVSSKPLHNASKGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 507.73, ALogP 5.24, HBA 8, HBD 0, PSA 44.73, QED 0.37
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4n[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZDWXTNPDHGINSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.64, ALogP 3.6, HBA 8, HBD 1, PSA 73.41, QED 0.47
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4ncc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: CCOQGCTZTBNVGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 477.64, ALogP 3.39, HBA 9, HBD 0, PSA 62.55, QED 0.44
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4c[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LZXPJBHMELHIAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 476.65, ALogP 4.2, HBA 7, HBD 1, PSA 60.52, QED 0.47
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4ccc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZNMFZCVNFSWQQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.65, ALogP 4, HBA 8, HBD 0, PSA 49.66, QED 0.43
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-n4cnc5ccccc54)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZOSVUXYDRZPQIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 477.64, ALogP 3.39, HBA 9, HBD 0, PSA 62.55, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: LJTQAIKAEMCJSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.67, ALogP 3.7, HBA 9, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(C)(C)C(N)=O)CC3)cc2n1
InChIKey: VEPWTRQLXLDABP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.69, ALogP 2.56, HBA 10, HBD 1, PSA 105.64, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: NZLCSWCXKHCYFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.7, ALogP 2.51, HBA 10, HBD 0, PSA 96.69, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
InChIKey: RUHKZUQCHSCKRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.7, ALogP 4.41, HBA 9, HBD 1, PSA 79.54, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4COC4)CC3(C)C)cc2n1
InChIKey: SHTICQDOCLQFOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 547.73, ALogP 3.72, HBA 10, HBD 0, PSA 71.78, QED 0.36
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WNXNOFZKYRTQSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BXNGSUWUIWURRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 537.67, ALogP 3.2, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1
InChIKey: JSISTYTUHYTCID-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 508.62, ALogP 3.33, HBA 8, HBD 1, PSA 69.75, QED 0.45
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(F)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: OLVSLQHNMMFQPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 537.67, ALogP 3.2, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: QMOQTGNDEOUYLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.69, ALogP 2.93, HBA 9, HBD 2, PSA 127.4, QED 0.38
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4c(F)cc(F)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: JFGXHJQNIFKDJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 555.66, ALogP 3.34, HBA 8, HBD 2, PSA 103.61, QED 0.38
Compound (SMILES): Cc1cc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc2[nH]1
InChIKey: NUEWJDROHKEDES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 533.7, ALogP 3.37, HBA 8, HBD 2, PSA 103.61, QED 0.39
Compound (SMILES): Cn1ccc2c(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4n3)cccc21
InChIKey: XZQRCJXLCKQEIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.7, ALogP 3.07, HBA 9, HBD 1, PSA 92.75, QED 0.41
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4nccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FEDDPOSFMNPAII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cncc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WFNROQCVMLIPMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4ccnc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FMMAYYQMOFCNPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.66, ALogP 2.45, HBA 9, HBD 2, PSA 116.5, QED 0.4
Compound (SMILES): CN(C)C1CCc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2C1
InChIKey: CWBIPQBBUVOYGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells after 120 mins by scintillation counter in presence of methiothepin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 354.48, ALogP 3.3, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): NC1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1
InChIKey: LMESWUCYEXZYAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5-HT6 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 312.39, ALogP 2.3, HBA 4, HBD 1, PSA 65.09, QED 0.79
Compound (SMILES): NC1CCc2[nH]c3ccc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIKey: GGGUCGXTROTHDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells after 1 hr by scintillation counter
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.42, ALogP 2.82, HBA 3, HBD 2, PSA 75.95, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)c1n2S(=O)(=O)c2ccccc2-1
InChIKey: QNPXKWNLROHCNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5-HT6 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.45, ALogP 2.97, HBA 5, HBD 0, PSA 51.54, QED 0.56
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1
InChIKey: DXPHMVPLORWBKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.48, ALogP 3.3, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)C1
InChIKey: BPDIPISJQZBBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.37, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN(C)C1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)C1
InChIKey: UQXLBDBXJGUYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 388.92, ALogP 3.95, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccccc2)C1
InChIKey: TYJYBRVLMVDOMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.46, ALogP 3.44, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCC(N(C)C)C1
InChIKey: WJGHDFLJHZUCKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.5, ALogP 3.31, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCC(N(C)C)C1
InChIKey: VFIXEEIIZUMLIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.57, ALogP 4.02, HBA 5, HBD 0, PSA 42.31, QED 0.62
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)cc(F)c3n2S(=O)(=O)c2ccccc2)C1
InChIKey: BXPYVESHQYBQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.45, ALogP 3.58, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: JYALINAZNWGRCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 433.37, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN(C)C1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: BYIPSJSCVXORRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.82, ALogP 4.71, HBA 4, HBD 0, PSA 42.31, QED 0.56
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: SZOUKQKLAZNOSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.36, ALogP 4.2, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Br)cc2)CCC(N(C)C)C1
InChIKey: JDJZZFHUUVRNHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.4, ALogP 4.07, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: LZILBCGLADWRRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.45, ALogP 3.58, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(F)cc2)CCC(N(C)C)C1
InChIKey: INOVOZTXOHBWOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 402.49, ALogP 3.44, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(F)cc2)CCC(N(C)C)C1
InChIKey: KRPCTINTZHMCJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.56, ALogP 4.16, HBA 5, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: SRCUGVUYMUSXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 388.92, ALogP 3.95, HBA 4, HBD 0, PSA 42.31, QED 0.68