lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: PCQMERRARZKTPW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(Cl)c23)c1
InChIKey: XGMWRIIMIJPGBH-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.74, ALogP 3.79, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC
InChIKey: HRZOUBQYVUXBNS-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 483.64, ALogP 6.37, HBA 5, HBD 4, PSA 106.06, QED 0.25
Compound (SMILES): CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
InChIKey: RYYNGWLOYLRZLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TEL (336 residues) fused-TRKA (440 to 796 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by cell titer-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIKey: SOVYWBOZOBVFLP-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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: 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 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-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 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: 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 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: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 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: 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 545.62, ALogP 5.73, HBA 7, HBD 3, PSA 114.99, QED 0.27
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-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 = 10 nM (pChEMBL 8)
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: 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 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
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: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: OTQSCDWPCPZRIU-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 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: 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 = 1000 nM (pChEMBL 6)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3nccc(Cl)c23)cc1
InChIKey: DFMCXVONDDGQIY-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): COCCn1cc(-c2ccncn2)c(-c2ccc(Cl)cc2)n1
InChIKey: HAWCKXFSLRGWOK-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 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: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK3
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(Cl)c23)c1
InChIKey: XGMWRIIMIJPGBH-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 277.74, ALogP 3.79, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC
InChIKey: HRZOUBQYVUXBNS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 483.64, ALogP 6.37, HBA 5, HBD 4, PSA 106.06, QED 0.25
Compound (SMILES): CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
InChIKey: RYYNGWLOYLRZLK-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TEL (336 residues) fused-TRKB (455 to 822 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by cell titer-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIKey: SOVYWBOZOBVFLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 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: 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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
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: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 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): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 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: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CC(C)Oc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: OTQSCDWPCPZRIU-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 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: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.49, ALogP 5.03, HBA 9, HBD 2, PSA 103.56, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by cell titer-glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 1760 nM (pChEMBL 5.75)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 315 nM (pChEMBL 6.5)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
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: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 6405 nM (pChEMBL 5.190000057220459)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
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: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 491.67, ALogP 3.7, HBA 9, HBD 0, PSA 62.55, QED 0.42
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: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BXNGSUWUIWURRP-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 nM (pChEMBL 8.520000457763672)
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: 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 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.62, ALogP 3.33, HBA 8, HBD 1, PSA 69.75, QED 0.45
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
InChIKey: MASKQITXHVYVFL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Induction of glucokinase translocation from nucleus to cytoplasm in rat hepatocytes in presence of 8.9 mM glucose
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: GKMLFBRLRVQVJO-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.37, ALogP 3.76, HBA 5, HBD 2, PSA 97.11, QED 0.78
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: QWDSWUASBPMPBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 546.75, ALogP 2.3, HBA 6, HBD 6, PSA 202.55, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SFWHKNCKBDIXLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 564.79, ALogP 2.15, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: FVDUUTISXASABV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 578.81, ALogP 2.54, HBA 8, HBD 6, PSA 212.78, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: LYEWBZFHFDTNJX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 592.84, ALogP 2.93, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SXTZAGJEUUYPRC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 620.89, ALogP 3.71, HBA 8, HBD 6, PSA 212.78, QED 0.08
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: OGDYCPQMQHJZLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 677, ALogP 5.27, HBA 8, HBD 6, PSA 212.78, QED 0.05
Compound (SMILES): N/C(=N\C(=O)CCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: RDIRTKGXGDOIAE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.54, ALogP 0.12, HBA 4, HBD 6, PSA 192.32, QED 0.14
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: UJVLJZYSFWQURQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.6, ALogP 0.9, HBA 4, HBD 6, PSA 192.32, QED 0.12
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: JQLNALKYFVFHLP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.65, ALogP 1.68, HBA 4, HBD 6, PSA 192.32, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: HBDHANBWOOALDQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.81, ALogP 4.02, HBA 4, HBD 6, PSA 192.32, QED 0.06
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: DRBIFKPSERWRDO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 668.98, ALogP 6.36, HBA 4, HBD 6, PSA 192.32, QED 0.03
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: KQNBLEJTQJSXMZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.73, ALogP 1.37, HBA 8, HBD 6, PSA 212.78, QED 0.12
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RTUFGGWXEZHNNA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.64, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.45
Compound (SMILES): CC(C)n1cc(-c2ncc(N)nc2-c2ccc(F)cc2)ccc1=O
InChIKey: MNUJNGGYFNZUNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human recombinant adenosine A3 receptor
Measurement: Ki > 557 nM (pChEMBL 6.254000186920166)
Descriptors: MW 324.36, ALogP 3.27, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Nc1c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)cnc2ccnn12
InChIKey: BWUXSHHOKODNAK-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.42, ALogP 3.73, HBA 5, HBD 2, PSA 93.51, QED 0.75
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21
InChIKey: OGZIQVTYHMBLMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor by cell based functional assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YYMIRMSLYWWSQN-DCEDVJGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 591.75, ALogP 4.13, HBA 9, HBD 2, PSA 135.13, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: VPBQJYJOINDMSD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 1.345 nM (pChEMBL 8.869999885559082)
Descriptors: MW 645.63, ALogP 4.1, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YGHNFSQMOVWZJH-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.75, ALogP 3.45, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GXDZKYQEPCEEKN-QPNVDGBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 11.72 nM (pChEMBL 7.929999828338623)
Descriptors: MW 591.75, ALogP 3.98, HBA 9, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: QJXCWZIIFUUKDF-OFAXGOBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 1.481 nM (pChEMBL 8.829999923706055)
Descriptors: MW 645.63, ALogP 3.95, HBA 8, HBD 3, PSA 137.93, QED 0.17
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CQMHGYDMPWZZIT-BUIBWNALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 4.228 nM (pChEMBL 8.369999885559082)
Descriptors: MW 589.78, ALogP 4.79, HBA 8, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ATGDFHAACSGXGG-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 3.986 nM (pChEMBL 8.399999618530273)
Descriptors: MW 634.82, ALogP 4.56, HBA 9, HBD 3, PSA 147.16, QED 0.22
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: HVLPUMTUWCOXAB-KSNOWIBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.599 nM (pChEMBL 9.220000267028809)
Descriptors: MW 603.77, ALogP 3.06, HBA 8, HBD 3, PSA 141.17, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JKHQJAXRLPWNHI-PVERMEFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 375.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 575.71, ALogP 3.35, HBA 9, HBD 2, PSA 135.13, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CNYNOTFCYHOHBF-DFFQVNEFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.75, ALogP 3.31, HBA 8, HBD 3, PSA 137.93, QED 0.28
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DIIUHRVFSKADHS-QGUKFAFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 2.801 nM (pChEMBL 8.550000190734863)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBPGDBYKSFVWDM-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 4.725 nM (pChEMBL 8.329999923706055)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JJONTVSMJKRGJO-WDJPJFJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.58, ALogP 3.35, HBA 7, HBD 3, PSA 134.27, QED 0.19
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CVWATNIEMLNMNA-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.301 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.7, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.32
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KVKPWRDMMABYRK-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 1.974 nM (pChEMBL 8.710000038146973)
Descriptors: MW 576.72, ALogP 2.46, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QSWACDYXJYMKJF-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 577.7, ALogP 2.88, HBA 8, HBD 2, PSA 134.71, QED 0.33
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RBHWMZGUSZDYML-LHVUSNKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
Measurement: Ki = 0.284 nM (pChEMBL 9.550000190734863)
Descriptors: MW 561.7, ALogP 2.71, HBA 7, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor H/Q6.69A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor D6.59A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C12CC3CC(CC(C3)C1)C2
InChIKey: JQWIROUDWSKVDL-VIZOYTHASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor D6.59A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.32, ALogP 1.67, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
InChIKey: DSGOLESVOJUGOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 2.81, HBA 4, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): N[C@@H](CCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: GLCOSOCNOCATCH-GMDRLUGNSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.47, ALogP 0.99, HBA 11, HBD 5, PSA 171.88, QED 0.14
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MOLM13 cells assessed as downregulation of HOXA9/MEIS1 mRNA expression after 6 days by real-time PCR analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using biotinylated GSRAHSSHLKSKKGQSTSRH as substrate assessed as incorporation of tritium labeled methyl group from [3H]-SAM to biotinylated peptide substrate after 40 mins by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 by radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83