lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos B cells assessed as reduction in Ca2+ release
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in peripheral blood monocytes assessed as reduction FcgammaR-mediated superoxide production
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human U937 cells assessed as reduction FcgammaR-mediated superoxide production
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 8598 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1
InChIKey: CCCHXFXRXKOQKH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: AHZHKZBDSLBFFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 8598 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YHUDTIVTAMYXRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.29, ALogP 3.3, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BJQISGFBVWNWAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.54, ALogP 2.8, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: ITFYIJMUOSWPKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.82, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CC(C)Nc1nc(Cl)nc(NC(C)C)n1
InChIKey: WJNRPILHGGKWCK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.72, ALogP 2.17, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): N=C(NC(=O)c1cccc(Br)c1)Nc1nc2ccccc2o1
InChIKey: QFOKMOQZDOHKNO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.18, ALogP 3.37, HBA 4, HBD 3, PSA 91.01, QED 0.48
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: XDXYFGPYKCBEHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.67, ALogP 6.56, HBA 6, HBD 0, PSA 61.14, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: HCHDWAVTMDCPLB-NEKDWFFYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.61, ALogP 5.64, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: XUWBMGZNJBLYOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.46, ALogP 3.85, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2nnc(O)nc2O)CC1
InChIKey: GTXXESWHBOYLAO-DUXPYHPUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.35, ALogP 0.37, HBA 9, HBD 2, PSA 121.14, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
InChIKey: BBMMRDYKQOPKGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.04, ALogP 4.84, HBA 7, HBD 2, PSA 89.07, QED 0.45
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: VCZWURCBVIPJTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.39, ALogP 3.66, HBA 6, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1
InChIKey: IWMBNOLOQBKALF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 3.64, HBA 6, HBD 2, PSA 93.21, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)s1
InChIKey: LEYZLQCMACQYQI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.46, ALogP 3.69, HBA 6, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1
InChIKey: PBKMQFXOBZGLNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 3.91, HBA 6, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): C=CCNC(S)=NCc1ccccc1OC
InChIKey: IESZALNZPJLTHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.34, ALogP 2.26, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CC(C)OC(C)C3)CC2)c1C
InChIKey: XQFRBVSHWFMMGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.69, ALogP 4.3, HBA 7, HBD 0, PSA 61.8, QED 0.48
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2C)cc1Br
InChIKey: LEBYTPACTAJMOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.16, ALogP 2.96, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): C/[N+]([O-])=C/c1c(OCc2ccccc2)ccc2ccccc12
InChIKey: QLDFNOKHFYVIHI-MOSHPQCFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.35, ALogP 3.98, HBA 2, HBD 0, PSA 35.3, QED 0.32
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1O
InChIKey: YJYBSBKOCUMBIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.24, ALogP 1.74, HBA 4, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): N#CCN1C(=S)N=C(Nc2cccc(Cl)c2)C12CCCCC2
InChIKey: KHJOTMNASLHKMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.86, ALogP 3.98, HBA 3, HBD 1, PSA 51.42, QED 0.66
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1cccc(F)c1
InChIKey: NHXOHFOVJCNCTG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.44, ALogP 2.6, HBA 7, HBD 1, PSA 93.01, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: REPOWFBDBMKKKM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.51, ALogP 2.76, HBA 9, HBD 0, PSA 91.6, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1Cl
InChIKey: MIKQNIGBGMVTBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.9, ALogP 0.42, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: IFYABIIZSUFFSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.52, ALogP 2.18, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): COc1ccc(-n2ccn(Cc3ccccc3Cl)c(=O)c2=O)cc1OC
InChIKey: GZAPIEFGVSMBCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 372.81, ALogP 2.72, HBA 6, HBD 0, PSA 62.46, QED 0.65
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: QMKRVVODMKCJGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.77, ALogP 2.59, HBA 6, HBD 3, PSA 97.92, QED 0.4