lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(Br)cc3)c12
InChIKey: KIOLXAWQJUDVMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.15, ALogP 3.57, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): O=C(Nc1n[nH]c2nc3ccccc3cc12)c1ccncc1
InChIKey: VWTSLPZPHHTWSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.3, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CZIGMBNEFWBEMD-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 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DASFSPDIWCMVRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 in presence of 10 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.39, ALogP 3.35, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Cc1cc(O)nc2[nH]nc(-c3cccc(-c4ccc(Cl)cc4)c3)c12
InChIKey: AESRIYKYGWVZLI-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 335.79, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: MHHTXOIOMYDUOQ-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 388.43, ALogP 5.76, HBA 2, HBD 1, PSA 28.26, QED 0.6
Compound (SMILES): CCCC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: DLBGBJXPKUBMKV-QOCHGBHMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 14328 nM (pChEMBL 4.840000152587891)
Descriptors: MW 332.4, ALogP 4.26, HBA 3, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): Cc1cc(C)c(C)c(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4C)cccc23)c1
InChIKey: UEWCRBHXCIZHHV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.54, ALogP 6.78, HBA 2, HBD 2, PSA 62.32, QED 0.32
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4cccc(C(N)=O)c4N)cc3F)nc2c1
InChIKey: TXHOCWWJSGCZLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.42, ALogP 4.68, HBA 5, HBD 3, PSA 107.17, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HCK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc3cnccn3c2-c2ccnc(NCC3CC3)n2)cc1
InChIKey: FGWOKLCRQJXPPQ-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 360.4, ALogP 3.81, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): OCCNc1cc2cc(-c3cccnc3)ccc2cn1
InChIKey: ODNOTLMFNVWFTJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccc(Cl)c(Cl)c4)c3)cc12
InChIKey: CHTMRWQLNNRRFJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC
InChIKey: ZGZVRPRSFXRGCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.49, ALogP 4.14, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): Nc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CQFVDHNTTRWVQD-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(=O)c4cc(Cl)ccc4n(O)c32)cc1
InChIKey: PTSPERXSBKTNTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.78, ALogP 3.85, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): COCc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1ccc(O)cc1O
InChIKey: FSYMYDRMUOJVKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.34, ALogP -0.06, HBA 12, HBD 4, PSA 186.8, QED 0.33
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2OC)c1
InChIKey: PFCUZXCHLYIMTJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.42, ALogP 4.4, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: AMRJMRWUBAZBKA-LDRVEFRDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  39299 nM (pChEMBL 4.406000137329102)
Descriptors: MW 343.41, ALogP 3.41, HBA 7, HBD 2, PSA 83.25, QED 0.56
Compound (SMILES): Cc1cc(OCC2CCC(C(=O)O)C2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: XPPLYAKZGXYPOZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.86, ALogP 3.83, HBA 6, HBD 3, PSA 137.23, QED 0.63
Compound (SMILES): CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: TZEJUXVSLJJQGJ-LDADJPATSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4497 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 2.17, HBA 5, HBD 0, PSA 65.34, QED 0.63
Compound (SMILES): CCCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MNWOWTSZEOMKIO-XQNSMLJCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 34750 nM (pChEMBL 4.460000038146973)
Descriptors: MW 410.47, ALogP 4.66, HBA 5, HBD 2, PSA 113.7, QED 0.24
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1
InChIKey: ICSZJWPSCMKODU-SFQUDFHCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 26145 nM (pChEMBL 4.579999923706055)
Descriptors: MW 269.3, ALogP 3.28, HBA 4, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: TZEJUXVSLJJQGJ-LDADJPATSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4497 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 2.17, HBA 5, HBD 0, PSA 65.34, QED 0.63
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: QMMOUPNLBRDPCF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 420.48, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RBDDOEXDQAPTRT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: ZRYXUSNOHRQNIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.52, ALogP 4.26, HBA 6, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: KUZJNSZAXWUWCY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.5, ALogP 3.92, HBA 6, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CC(=O)NCc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: DMZYRKRBZQQLFK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.41, ALogP 2.7, HBA 6, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1cccc(CNC(=O)c2ccccc2)c1
InChIKey: OIRCVTJQBUXGHJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNCc2ccccc2)cc1
InChIKey: LQSXSFCEWIASQF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.49, ALogP 4.35, HBA 6, HBD 2, PSA 81.65, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GMGPXHZXUDDIDY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.37, ALogP 4.76, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Nc1ncccc1-c1nc2cc(C3CCCC3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: NSAYDSOCAFUODA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.6, ALogP 5.65, HBA 6, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c3n2)c1
InChIKey: HELQJUWSTQCERT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.63, ALogP 5.87, HBA 7, HBD 3, PSA 127.82, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5cccc(F)c5)cc4)c3n2)c1
InChIKey: XZDBUFJDOOKECF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.62, ALogP 6.01, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.56, ALogP 5.31, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GBDIQLKYOXQPND-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: WVQVQQXBOHNXQR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: CUYYDAXVKOOZIZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: UPHGVXCHTAFIFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIKey: ODXGZMFSEOVGAX-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 553.63, ALogP 5.62, HBA 7, HBD 3, PSA 127.82, QED 0.24
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: AOMCLUHHIWNPGC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1
InChIKey: WFDHLKUQFQCHKF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.62, ALogP 5.76, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: BGRFUXZINUEIPZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (1 to 479) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): N=P([O-])(OP(=O)([O-])[O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Li+].[Li+].[Li+].[Li+]
InChIKey: ZWSZBSDCOAKBBR-QOEFZSBYSA-K
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells by indirect affinity mass spectrometry assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.2, ALogP -1.21, HBA 14, HBD 8, PSA 285.91, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: ZRZWDPLGTAJRFF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.43, ALogP 4.36, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COc1ccccc1Cn1c(-c2cccnc2N)nc2cccnc21
InChIKey: NZFPGVFBMKQBHX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 331.38, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccccc1Cn1c(-c2ccncc2)nc2cc(Br)cnc21
InChIKey: KSYYTQGMYRNMIK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells by indirect affinity mass spectrometry assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.26, ALogP 4.31, HBA 5, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): NCc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: RGDKQPDDLFBPMH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 95.64, QED 0.61
Compound (SMILES): NCc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1
InChIKey: YQSWBLHTTHVXDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.35, ALogP 2.94, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIKey: XCRINJIKSPXNSY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 351.23, ALogP 3.19, HBA 6, HBD 1, PSA 63.31, QED 0.73
Compound (SMILES): COc1ccc(CSc2nc3nc(C)cc(O)n3n2)cc1
InChIKey: GEWWMMXWWCLMBP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.36, ALogP 2.44, HBA 7, HBD 1, PSA 72.54, QED 0.75
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccccc3[N+](=O)[O-])nc2n1
InChIKey: KOYHPHUKFRMCMG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.33, ALogP 2.34, HBA 8, HBD 1, PSA 106.45, QED 0.45
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: XZVRFRHBOYSJSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(O)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIKey: YLLDHXHYUHYJMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
InChIKey: VQASKKWJQGYGRL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.22, ALogP 3.74, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Cc1cc(C)cc(CSc2nc3nc(C)cc(O)n3n2)c1
InChIKey: GULQHTUNJHVSQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.39, ALogP 3.05, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCc1cc(O)n2nc(SCc3ccc(Cl)cc3)nc2n1
InChIKey: XVIPGTAVUQGDMR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.81, ALogP 3.34, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
InChIKey: HVAYQTZQQDSNCH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.25, ALogP 3.99, HBA 6, HBD 1, PSA 63.31, QED 0.72
Compound (SMILES): Cc1cc(N)n2nc(SCc3ccccc3)nc2n1
InChIKey: YADKEMSSYKJABZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.35, ALogP 2.31, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): CCCCCNc1oc2c(C)ncc(CO)c2c1Nc1ccccc1
InChIKey: HFTPWHKAVJEOSJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.44, ALogP 4.97, HBA 5, HBD 3, PSA 70.32, QED 0.51
Compound (SMILES): CCCCCNc1oc2c(C)ncc(CO)c2c1Nc1cccc(F)c1
InChIKey: PHOWHZLLEIRPRJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.43, ALogP 5.11, HBA 5, HBD 3, PSA 70.32, QED 0.49
Compound (SMILES): CCCCCNc1oc2c(C)ncc(CO)c2c1Nc1cccc([N+](=O)[O-])c1
InChIKey: PEWKBGWLJDXYGN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.44, ALogP 4.88, HBA 7, HBD 3, PSA 113.46, QED 0.27
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(NCCCCCCNc3oc4c(C)ncc(CO)c4c3Nc3ccccn3)oc12
InChIKey: PVPAWGRJDSOEDW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 622.73, ALogP 6.93, HBA 12, HBD 6, PSA 166.42, QED 0.07
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(NC3CCCCC3)oc12
InChIKey: SCUULWWMQRHEKW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.44, ALogP 4.51, HBA 6, HBD 3, PSA 83.21, QED 0.63
Compound (SMILES): Cc1ncc(CO)c2c(Nc3cnccn3)c(NC3CCCCC3)oc12
InChIKey: LPQNCRVAOVMVAB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 353.43, ALogP 3.91, HBA 7, HBD 3, PSA 96.1, QED 0.64
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(NCc3ccccc3)oc12
InChIKey: VFQDJJGNPILIHO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.42, ALogP 4.38, HBA 6, HBD 3, PSA 83.21, QED 0.47
Compound (SMILES): Cc1ncc(CO)c2c(Nc3cnccn3)c(NCc3ccccc3)oc12
InChIKey: MRFOZMCXMJFMOS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.41, ALogP 3.77, HBA 7, HBD 3, PSA 96.1, QED 0.48
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccc3)c(NCc3ccccc3)oc12
InChIKey: LCAHLFBLZDITHD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 3, PSA 70.32, QED 0.45
Compound (SMILES): CCCCNc1oc2c(C)ncc(CO)c2c1Nc1ccccn1
InChIKey: HPOVZKINFZDUHI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.4, ALogP 3.98, HBA 6, HBD 3, PSA 83.21, QED 0.57
Compound (SMILES): CCCCCNc1oc2c(C)ncc(CO)c2c1Nc1ccccn1
InChIKey: BETPFDHUOLQBKA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.43, ALogP 4.37, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): CCCC(C)Nc1oc2c(C)ncc(CO)c2c1Nc1ccccn1
InChIKey: MRXMCFCNYKAXNF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.43, ALogP 4.37, HBA 6, HBD 3, PSA 83.21, QED 0.59
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(NC[Si](C)(C)C)oc12
InChIKey: HNYSVRGKQXKWOY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.5
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(NCCC(=O)OC(C)(C)C)oc12
InChIKey: RXBOHCRUCADRLY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.46, ALogP 3.91, HBA 8, HBD 3, PSA 109.51, QED 0.51
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccccn3)c(N[C@@H](C)c3ccccc3)oc12
InChIKey: QQBBAKVLLRHELN-AWEZNQCLSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 374.44, ALogP 4.94, HBA 6, HBD 3, PSA 83.21, QED 0.44
Compound (SMILES): c1ccc(CNc2c(-c3ccncc3)nc3cnccn23)cc1
InChIKey: KVSGUUDSIVWNBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.35, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21
InChIKey: HLWMPHXAKRXVIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.42, ALogP 4.43, HBA 4, HBD 1, PSA 64.16, QED 0.56
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
InChIKey: KJPBADHCKFUMIL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.41, ALogP 4.71, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: LWWIAXXIXLRNGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.43, ALogP 5.18, HBA 5, HBD 1, PSA 87.95, QED 0.42
Compound (SMILES): NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): NC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
InChIKey: VBXIQPLJRJDWHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.47, ALogP 4.31, HBA 5, HBD 1, PSA 77.05, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIKey: HLZIYZMSCOXBTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.48, ALogP 4.57, HBA 5, HBD 1, PSA 77.05, QED 0.52
Compound (SMILES): COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
InChIKey: OJAQXSAISVSZNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.44, ALogP 3.7, HBA 6, HBD 1, PSA 86.28, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIKey: MRXBCEQZNKUUIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.42, ALogP 4.63, HBA 5, HBD 1, PSA 77.05, QED 0.51
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIKey: MRXBCEQZNKUUIP-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.42, ALogP 4.63, HBA 5, HBD 1, PSA 77.05, QED 0.51
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
InChIKey: XCGKBIOLPVAHCG-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.41, ALogP 4.77, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: JHBVXZXFCJIAJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.48, ALogP 5.6, HBA 4, HBD 1, PSA 64.16, QED 0.4
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1
InChIKey: SMSWJWMOZMPDKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.45, ALogP 4.3, HBA 5, HBD 1, PSA 73.39, QED 0.54
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
InChIKey: DJUIWDIVXGOXBA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.49, ALogP 4.31, HBA 6, HBD 1, PSA 86.28, QED 0.51
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N
InChIKey: YFSROEJZFCNGBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.49, ALogP 4.48, HBA 6, HBD 1, PSA 97.18, QED 0.5
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
InChIKey: PWBMZGIIIRTNKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.47, ALogP 3.3, HBA 6, HBD 1, PSA 86.16, QED 0.55
Compound (SMILES): CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: GTKXPBNPVIGANR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.49, ALogP 3.78, HBA 6, HBD 1, PSA 86.16, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccc(F)c(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QOMZYLYCCSVVAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.64, ALogP 5.77, HBA 5, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KNFKWUBYODUICL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.47, ALogP 3.1, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): CCN(CC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZRCFZNHSUQOKDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 490.52, ALogP 3.88, HBA 5, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TTZNKOBNEQGAFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 518.58, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCCCN(CCCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AFQRVTFMZATDAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 546.63, ALogP 5.44, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCCCN(C)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OEVLPZUWWFFLRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 504.55, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XVTZVRVVPOXNSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.54, ALogP 4.8, HBA 5, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NAELQCOOCWVZJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.51, ALogP 3.63, HBA 5, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CC1CCCN1c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: REZZIDFNLUGTTL-KZUDCZAMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56