lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at muscarinic receptor M2 assessed as contraction of electrically-stimulated guinea pig left atria
Measurement: Kd = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic receptor M3 assessed as contraction of guinea pig ileum
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at putative muscarinic receptor M4 assessed as contraction of electrically-stimulated guinea pig lung strips
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at muscarinic M2 receptor in guinea pig left atrium assessed as effect on electrically-stimulated inotropic activity after 60 mins
Measurement: Kd = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of Jnk1a1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH25
Assay: Antagonist activity at muscarinic M4 receptor in guinea pig lung strips assessed as effect on isotonic contraction after 60 mins
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Jnk2a2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8210 nM (pChEMBL 5.085999965667725)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of Limk1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in presence of para-LRB-AC42
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38 delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scintillation counting
Measurement: Ki = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-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 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of p38 gamma
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-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 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-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 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-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 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61