lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: DINBMKNNYLFNIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 505.71, ALogP 3.75, HBA 7, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
InChIKey: WGEZAODXRMUXFG-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 359.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.72, QED 0.69
Compound (SMILES): Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1
InChIKey: GGBJOMCSHBZQIW-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccccc2O)NC1=O
InChIKey: CBPDTXHHGBVEIJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.46, ALogP 3.92, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: OWCODBVPZFHRRZ-YVNDNENWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 447.45, ALogP -3.76, HBA 8, HBD 8, PSA 251.24, QED 0.13
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCc1ccccc1-2
InChIKey: RUYAYUXGAJYOPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.36, ALogP 1.23, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)Cc1ccccc1-2
InChIKey: UXPDQPNIBOHOSD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.34, ALogP 1.04, HBA 5, HBD 2, PSA 67.07, QED 0.69
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccccc1-2
InChIKey: KUZRWWLVBUPCRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2
InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 295.39, ALogP 1.75, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZNRXWEGEMFPRJE-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 309.42, ALogP 2.01, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JBHSRXZIGNHKIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 529.54, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: ZEHUYBWWQFCQPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 260.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.54, ALogP 8.07, HBA 4, HBD 1, PSA 46.92, QED 0.22
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: INWIVGQRMMWWQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 278.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 514.52, ALogP 7.82, HBA 4, HBD 1, PSA 46.92, QED 0.27
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: YQBGGIBQNAEWKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1900.1 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: OGHSZTARJCMZOC-AEFFLSMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.46, ALogP 2.16, HBA 6, HBD 0, PSA 89.98, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: ORJLDRHITJOHCX-AEFFLSMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.9, ALogP 2.81, HBA 6, HBD 0, PSA 89.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: RTWOQKUHGFRHFX-QAPCUYQASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.51, ALogP 1.71, HBA 7, HBD 0, PSA 107.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: XDGPYCILXATFIO-YPMHNXCESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.44, ALogP 0.28, HBA 7, HBD 0, PSA 107.05, QED 0.54
Compound (SMILES): Nc1scc(CN2CCN(c3ccccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: LRNXGDCNTQAXDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.95, ALogP 3.93, HBA 6, HBD 1, PSA 62.46, QED 0.64
Compound (SMILES): Nc1scc(CN2CCN(c3ncccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: FJHGONQMXVSBES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.93, ALogP 3.33, HBA 7, HBD 1, PSA 75.35, QED 0.65
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SCDFUEMRXCQRSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 530.63, ALogP 4, HBA 7, HBD 3, PSA 126.97, QED 0.16
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: DENPNXDAJOUNRS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.51, ALogP 3.89, HBA 5, HBD 3, PSA 100.67, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: NFDSFSRYJVNLCI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 454.53, ALogP 2.92, HBA 7, HBD 3, PSA 126.97, QED 0.3
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIKey: UTTIMXNRMSCOLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.47, ALogP 2.44, HBA 6, HBD 4, PSA 137.97, QED 0.38
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1
InChIKey: WWSBAAXRYHTMOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.52, ALogP 4.82, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): Nc1ccccc1C(=O)NC1CCCCNC1=O
InChIKey: LPKBXZPNZBXSNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.3, ALogP 0.67, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1
InChIKey: LEJNWIFUYPPOMU-DMTNHVFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.67, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCCOC2)cc1
InChIKey: NDYGPGKFUUCKOT-FXVJXKIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 548.7, ALogP 3.61, HBA 7, HBD 2, PSA 114.4, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCC2)cc1
InChIKey: NUZLDHGOBUOVBV-DOEKTCAHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 548.7, ALogP 3.61, HBA 7, HBD 2, PSA 114.4, QED 0.42
Compound (SMILES): O=CNc1cc(C(O)CNCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: RYVVFUHRFAJPCC-NDIYSDBASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells assessed as stimulation of cAMP accumulation by radioimmunoassay in presence of 1 uM DPCPX
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.6, ALogP 0.01, HBA 13, HBD 8, PSA 207.14, QED 0.07
Compound (SMILES): O=CNc1cc(C(O)CNCCOCCOCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: WOQFITNYMZQCRI-NDIYSDBASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells assessed as stimulation of cAMP accumulation by radioimmunoassay in presence of 1 uM DPCPX
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 577.6, ALogP -1.52, HBA 15, HBD 8, PSA 225.6, QED 0.05
Compound (SMILES): CC(C)CNc1cc(/C=C/c2ccccc2)nc(NCC(C)C)n1
InChIKey: TWHWYSFOXCTYIS-ZHACJKMWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.47, ALogP 4.78, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-HCLMJZEPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZIWNVFRTTBQUSJ-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 436.63, ALogP 4.66, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: NFIWLNMDHVXQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1158.1 nM (pChEMBL 5.940000057220459)
Descriptors: MW 541.55, ALogP 6.99, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10213.72 nM (pChEMBL 4.989999771118164)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(C)CNc1cc(CCc2ccccc2)nc(NCC(C)C)n1
InChIKey: JXICFBPVMKMPAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.49, ALogP 4.4, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CC(C)CNc1cc(CCc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: NZSOCGCVTLRCCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 360.51, ALogP 4.94, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CC(C)CCc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: HEIDJEFGBUXABK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.5, ALogP 5.29, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCc2ccccc2)n1
InChIKey: CHSZLIPRBWRPMR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.49, ALogP 4.75, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: MQGNVQNFJZWUAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 250.39, ALogP 3.17, HBA 4, HBD 2, PSA 49.84, QED 0.78
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCc2cccc3ccccc23)n1
InChIKey: VRWKGVWAPRTECK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.55, ALogP 5.9, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): c1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: RPMMFOVAHREENB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 295.38, ALogP 5.49, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): CC(C)CNc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: HVZSNANIMUMCPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.46, ALogP 3.68, HBA 5, HBD 3, PSA 61.87, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCCCCC2)cc1
InChIKey: IZHOPUUPGTUJKC-WUFINQPMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.73, ALogP 4.76, HBA 6, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): CC(C)CNc1nc(CCc2cccc3ccccc23)cc(N(C)CC(C)C)n1
InChIKey: JCTTXRHAVWZMKY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.58, ALogP 5.58, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.72, ALogP 5.83, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): CCCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: XLKUVKBPRSKDBI-MZBJOSPHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 504.74, ALogP 6.22, HBA 5, HBD 2, PSA 71.25, QED 0.36
Compound (SMILES): CC(C)CCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OLVLMWXYVZNIPP-CAVYSCNFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 518.77, ALogP 6.46, HBA 5, HBD 2, PSA 71.25, QED 0.34
Compound (SMILES): CC(C)CNc1nc(/C=C/c2ccccc2)cc(NCc2ccccc2)n1
InChIKey: UBRMVBAUNIEZDA-BUHFOSPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.49, ALogP 5.33, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)CNc1nc(CCc2ccccc2)cc(NCc2ccccc2)n1
InChIKey: CRPOCJZOZPVALN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.51, ALogP 4.94, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCC(C)C)n1
InChIKey: MEFRADRLYQAJDU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.55, ALogP 5.55, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CC(C)CCc1cc(NCc2ccccc2)nc(NCC(C)C)n1
InChIKey: WWRVFAADJGIWGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.49, ALogP 4.75, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCC(C)C)n1
InChIKey: OIKFWEQKOGHLBH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.55, ALogP 5.9, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CC(C)CNc1cc(NCc2ccccc2)nc(NCC(C)C)n1
InChIKey: ZOQDUFOUNDLFCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 327.48, ALogP 4.22, HBA 5, HBD 3, PSA 61.87, QED 0.64
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(N(C)CC(C)C)n1
InChIKey: NSKAIYJKIKEZIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.5, ALogP 4.23, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(C)CNc1nc(CCc2ccccc2)cc(N(C)CC(C)C)n1
InChIKey: ITCWMUJOITWVFO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.51, ALogP 4.42, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1
InChIKey: OOCGRYVVXPBNID-FRKPEAEDSA-N
Target: Gag polyprotein (SINGLE PROTEIN), Avian erythroblastosis virus (strain ES4)
UniProt: P03373
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.72, ALogP 2.05, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): Nc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: QCKRGEPENASGES-ARVREXMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.84, ALogP 7.39, HBA 5, HBD 2, PSA 71.25, QED 0.29
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: NAJAFAGBGXSZLZ-HSQYWUDLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.64, ALogP 4.7, HBA 5, HBD 3, PSA 80.04, QED 0.51
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: WTWMPEGOAVNGOY-JBACZVJFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.68, ALogP 5.42, HBA 6, HBD 2, PSA 84.39, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VEYJQJYLFDMMTQ-BUWVWOCESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.7, ALogP 5.07, HBA 5, HBD 2, PSA 71.25, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: PZSBYWQVUJSNFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 4234.4 nM (pChEMBL 5.369999885559082)
Descriptors: MW 499.47, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: MFHVXZORFVWLAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 5719.5 nM (pChEMBL 5.239999771118164)
Descriptors: MW 525.51, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: KZZWGXVRXBWXJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1809.1 nM (pChEMBL 5.739999771118164)
Descriptors: MW 527.52, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: QAEWAHLAMDQNLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 901.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 553.56, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: SJCLHSFAQZIWIL-WBVHZDCISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.43, ALogP 1.85, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1
InChIKey: KJSDVSGSFRRLSV-WBVHZDCISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.87, ALogP 2.5, HBA 6, HBD 0, PSA 89.98, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccccc1
InChIKey: BPAHUPZKRPSBLZ-QAPCUYQASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.51, ALogP 1.71, HBA 7, HBD 0, PSA 107.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: FUMDVFPNMVYFGP-PBHICJAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.48, ALogP 1.4, HBA 7, HBD 0, PSA 107.05, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccccc1
InChIKey: FJLFUVJPVRWTDL-PWSUYJOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.41, ALogP -0.03, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1
InChIKey: VYVVOKKLVHYYQD-SDHOMARFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 568.72, ALogP 0.63, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)/C=C/c1ccccc1
InChIKey: KSBWCWPYOHNRDB-DFSKWLJZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 544.7, ALogP -0.13, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: DSEATYLBKDNYNP-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.5, ALogP 3.45, HBA 6, HBD 1, PSA 85.6, QED 0.63
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): COc1ccc2cc(-c3cccnc3)c(Cc3ccccc3)cc2c1
InChIKey: OXCXOWFIXPOTGG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: GOGQHVZGANJJDF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 2804 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): N#Cc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: LVDYKSOHCUGWHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.4, ALogP 5.36, HBA 2, HBD 0, PSA 36.68, QED 0.51
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC
InChIKey: UBTYCNQJENOQFV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant PKCtheta kinase domain by Lineweaver-Burke plot
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 410.27, ALogP 5.14, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCOC2)cc1
InChIKey: WJOVSXDCDUIEBO-LOSJGSFVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 536.65, ALogP 2.41, HBA 8, HBD 2, PSA 123.63, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCCOC2)cc1
InChIKey: POLWJEHKFDQFDZ-WUFINQPMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 594.73, ALogP 2.47, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCCOCCOC2)cc1
InChIKey: GIMVBMLYXOBVGH-XZWHSSHBSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 638.78, ALogP 2.49, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCOCCOC2)cc1
InChIKey: IMNORLPANFVGMK-URLMMPGGSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 624.75, ALogP 2.45, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCS(=O)(=O)CCOC2)cc1
InChIKey: RSIZVCJHRDDDBO-WUFINQPMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 642.79, ALogP 1.87, HBA 10, HBD 2, PSA 157.77, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCN(C)CCOC2)cc1
InChIKey: VRPYTXIQAZYPAK-URLMMPGGSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 607.77, ALogP 2.39, HBA 9, HBD 2, PSA 126.87, QED 0.37
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: RWYPKJWNXKZUNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1576.4 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.55, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: UVLAMOAOUZDNJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1725.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 567.59, ALogP 7.52, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1
InChIKey: LLWJMTCYPFQWGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1749.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 563.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): COCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GAGOJPYNDDUOKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 2737.4 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.46, ALogP 5.34, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(C)(=O)=O
InChIKey: NRJRPHNKSXXZCS-NEPJUHHUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.36, ALogP 0.42, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIKey: JZHCWZUFJUJXAM-NEPJUHHUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.8, ALogP 1.07, HBA 6, HBD 0, PSA 89.98, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(C)(=O)=O
InChIKey: OQMZPGBWBMCCID-YPMHNXCESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.44, ALogP 0.28, HBA 7, HBD 0, PSA 107.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(C)(=O)=O
InChIKey: BIVYXAUUGLCTSW-PWSUYJOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.41, ALogP -0.03, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(C)(=O)=O
InChIKey: RGQFCXUQAZZQQE-RQJHMYQMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP -1.46, HBA 7, HBD 0, PSA 107.05, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: ZMSTVGUFIJRBJG-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.69, ALogP -0.6, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: CZRQOVSWQHBFTO-KCHLEUMXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 608.79, ALogP 1.07, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)cc2c1
InChIKey: JSZBMTWDSYJXIV-JZVZSRTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.8, ALogP 1.13, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)c1
InChIKey: USVVPXARINGNQU-PMVMPFDFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.72, ALogP -0.59, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)NCc1ccccc1
InChIKey: SJEROJSJOCUVKE-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.71, ALogP -0.46, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-QFIPXVFZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-JOCHJYFZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: XXLAEKOWCYJOKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79