lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC
InChIKey: NCJPTEBNRKVZEU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cccn2)cc1
InChIKey: WOXAPYHMWSRUHR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1
InChIKey: CGVPWFIJGMBNPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)c2)cc1
InChIKey: JAUJHCHJPXIISU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.48, ALogP 4.74, HBA 4, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1
InChIKey: JVXSQOAKSYVQIK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): c1nnnn1C12CC3CC(CC(C3)C1)C2
InChIKey: KFQREURXCYHWIC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.28, ALogP 1.6, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)c(F)c1
InChIKey: PMKHRUSPKPZZRI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.45, ALogP 6.17, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)cc(F)c1
InChIKey: VPOKZKUDYZIVLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.45, ALogP 6.17, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc1
InChIKey: QTNIZOOHDUITAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.48, ALogP 5.77, HBA 4, HBD 1, PSA 73.98, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: KVCRJXXYQIMWOL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.48, ALogP 5.77, HBA 4, HBD 1, PSA 73.98, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(F)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: GFQJYXYFAJFJEB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.47, ALogP 6.11, HBA 5, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2F)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: MEKOPPMKAFJRKX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.47, ALogP 6.11, HBA 5, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: LXBXZSFSKQMEIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.92, ALogP 6.63, HBA 5, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1
InChIKey: QODMXQCSKJTSSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.33, ALogP 6.1, HBA 4, HBD 2, PSA 62.22, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC
InChIKey: OKHVXBABEFQOCR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1
InChIKey: CIESHICMRNAHPS-ICSRJNTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.41, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1c(O)cccc12
InChIKey: PXMBJVPQIBOFTL-JSGCOSHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: MICVDZKNTJYUNK-FPOVZHCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIKey: NGRUSZMAKXRDHP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc(C(=O)O)c2)cc1
InChIKey: FKDOIKNFLOUWRC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1
InChIKey: RRVPLNYPDKQKAN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based reversed phase HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.52, ALogP 5.59, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): N#Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccc1F
InChIKey: AQQWBHSNYSMRRV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.47, ALogP 5.91, HBA 4, HBD 1, PSA 73.98, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc1
InChIKey: HDUFPXYTKOHYIW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.55, ALogP 4.54, HBA 5, HBD 2, PSA 110.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: OYPQQMFNEGYGFY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.55, ALogP 4.54, HBA 5, HBD 2, PSA 110.35, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: SSDHMUHDOKIHJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.56, ALogP 5.3, HBA 5, HBD 1, PSA 84.33, QED 0.37
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc3ccccc3c2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: LUMYFIZBELOLKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 452.54, ALogP 7.13, HBA 5, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: YUELAXVMQWRCCJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.84, ALogP 4.68, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: TYWSXIDFMRNWCP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.28, ALogP 5.33, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(Cc3ccc(Cl)cc3)sc2CC(=O)O)cc1
InChIKey: YGUWHKGGPRYCKD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 373.86, ALogP 4.69, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): CC[C@@]12CCN(CCc3ccc([N+](=O)[O-])cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: KYYKQUNJBFUAAR-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.43, ALogP 3.66, HBA 5, HBD 1, PSA 75.84, QED 0.64
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c(O)cccc12
InChIKey: UUUPIUUFWWDTDL-RDJZCZTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: SHZRGJVVFYZPIA-ICSRJNTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 327.4, ALogP 3.85, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: VVHSUUHMZLJMTM-FPOVZHCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.43, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccccc32)cc1
InChIKey: CSUOCBNBRQYVEW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 5.59, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1
InChIKey: NUJHMVSKPPLIJB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.5, ALogP 4.98, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): C#CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: PLOWTFYCKMBDSF-RSSFEWKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.01, ALogP 2.28, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): C#CCCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: VPFDYFVHIDPXMF-WANRRHMFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 533.03, ALogP 2.67, HBA 8, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5cccc([N+](=O)[O-])c5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: VUMUJRMOLVNSCZ-HDFRBTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 697.16, ALogP 3.37, HBA 13, HBD 4, PSA 199.04, QED 0.07
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5ccc(N)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: DJFFHKZRCZFCLV-HDFRBTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 667.17, ALogP 3.05, HBA 12, HBD 5, PSA 181.92, QED 0.08
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(C(Br)C(=O)c5ccccc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: SJKQMHPNHNRFGL-IXWQHHIZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 773.09, ALogP 4.25, HBA 12, HBD 4, PSA 172.97, QED 0.06
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCNC(C)=O)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: MSGUYHVTNUYYMV-IDFWRWHYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 661.17, ALogP 1.61, HBA 12, HBD 5, PSA 185, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCN)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: YBWBPVDIYJGYAO-IDFWRWHYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 647.18, ALogP 2.22, HBA 12, HBD 5, PSA 181.92, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCNC(C)=O)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: PPBMRSLAXYHEGD-HDFRBTCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 689.22, ALogP 2.39, HBA 12, HBD 5, PSA 185, QED 0.1
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(C56CC7CC(CC(C7)C5)C6)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IMOUNXQRZGLBSG-DYHDFLJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 710.28, ALogP 4.4, HBA 11, HBD 4, PSA 155.9, QED 0.14
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): CCc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: YABLRALLVGHPFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: IGFUQEMXLUQWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 286.38, ALogP 2.63, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1C1CCCC1
InChIKey: BABONEZMCPFPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 312.42, ALogP 3.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): c1ccc(-c2ccc3oc(N4CCN5CCC4CC5)nc3n2)cc1
InChIKey: FSPOUWAFZGKHDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 3580 nM (pChEMBL 5.446000099182129)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Fc1ccccc1-c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: ATCMRGMIYIPJQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 3770 nM (pChEMBL 5.423999786376953)
Descriptors: MW 338.39, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CN(C)c1ccc(N2Cc3cccc(C(N)=O)c3C2=O)cc1
InChIKey: JXYKLBCHVFMBRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.34, ALogP 2.01, HBA 3, HBD 1, PSA 66.64, QED 0.94
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2
InChIKey: SWTWQXAGHVUABV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.41, ALogP 2.54, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1ccc(C3CCNCC3)cc1)C2
InChIKey: SVLUTWSLJSIAFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.43, QED 0.9
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: OHFZZALJMWQCIT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1
InChIKey: CXDVKQCUJSASGN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1
InChIKey: VGTVHFWBAOOPBO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 4.18, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GGJZKBOTGABDOQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.63, ALogP 4.21, HBA 7, HBD 1, PSA 74.25, QED 0.42
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C
InChIKey: FYCXFOMMDOYMPH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.95, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): Cc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1
InChIKey: YTTRNYCSCOUYMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.14, ALogP 2.25, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): COc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: WJXIBLXJBTVURN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.32, ALogP 1.52, HBA 6, HBD 0, PSA 54.63, QED 0.83
Compound (SMILES): c1ccc(Oc2ccc3oc(N4CCN5CCC4CC5)nc3n2)cc1
InChIKey: JLUNJQZXCXTHSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.4, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCCC1
InChIKey: HBDDFXLYKUDJNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 327.43, ALogP 2.5, HBA 6, HBD 0, PSA 48.64, QED 0.84
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCC1
InChIKey: XMWUNJMXZHCYGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.41, ALogP 2.11, HBA 6, HBD 0, PSA 48.64, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(N3Cc4cccc(C(N)=O)c4C3=O)cc2)CC1
InChIKey: CVABBTLWVQVDMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.42, ALogP 1.7, HBA 4, HBD 1, PSA 69.88, QED 0.91
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: QGARLIKKHCLNGY-IVAOSVALSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 521.66, ALogP 1.43, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: UOOURLYWURRECI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.32, ALogP 6.49, HBA 6, HBD 1, PSA 77.63, QED 0.23
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1
InChIKey: UZIXLCRFLODBNN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.58, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1
InChIKey: WMLCUAJFETWDAU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 3.03, HBA 8, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: DANINDGGUCIDLY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.67
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: OWDPXHBMBWIJAY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)O
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 188.23, ALogP -0.95, HBA 3, HBD 5, PSA 125.22, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)C(N)=O
InChIKey: FORGMRSGVSYZQR-YFKPBYRVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 130.19, ALogP -0.15, HBA 2, HBD 2, PSA 69.11, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)O
InChIKey: RZLLNARKHJHJMW-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.42, ALogP 4.58, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-CLAROIROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: TVNZWPOEHUTSFV-WZYRSQIMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 549.71, ALogP 2.21, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: WJKLHHHHJUCBTH-NAVOZUGXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.74, ALogP 2.6, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H](CCCCC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IYOLVIFIJXUYFW-CLAROIROSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse C2C12 cells by HTRF cortisol assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: DUQNACHXFYOVEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.31, ALogP 7.03, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): COc1ccc2c3c(ccc2c1)Cc1ccccc1C3CN
InChIKey: OKSDPUBPIUWZPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human cloned histamine H1 receptor
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.38, ALogP 3.84, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(Oc2ncccc2C2CCNCC2)cc1
InChIKey: LKVOLTSPLLAMPJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 254.33, ALogP 3.34, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-inhibitor complex
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-inhibitor complex
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): O=C(c1ccc(Cn2ccc3cccc(Cl)c32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: QRZWUPXCLYWBIP-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.95, ALogP 4.65, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): O=C(NC1CCCCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: CNYHZQQWFORPSF-ZOCYIJKUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.41, ALogP -0.68, HBA 5, HBD 3, PSA 119.05, QED 0.45
Compound (SMILES): O=C(NC1CCCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: UTMSQIVSGSTDIV-SAIIYOCFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP -0.29, HBA 5, HBD 3, PSA 119.05, QED 0.46
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: MFICBBWNFIHARA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 675.21, ALogP 7.25, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): c1ccc(CCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: JNUCCWMHZZUFKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human cloned histamine H1 receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.44, ALogP 4.56, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): c1ccc(CCCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: UTYFBWKQSXSRBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human cloned histamine H1 receptor
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.47, ALogP 4.95, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): c1ccc(CCCCNCC2c3ccccc3Cc3ccccc32)cc1
InChIKey: OUBNFHMJUXSZKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human cloned histamine H1 receptor
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.5, ALogP 5.34, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): Fc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OTTUCFBNHXCUBH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 272.32, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OLCRHPXGKWMFIP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 288.78, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: GZJLFOYGSNAXDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): Cc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: BLKKGRNFYMEBJN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 268.36, ALogP 3.65, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: ZWJLIFWNALUYLT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.33, ALogP 4.36, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl
InChIKey: GRMXPWKSNKSJGL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): N#Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)cc1
InChIKey: DELMTNOMEAHHBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse C2C12 cells by HTRF cortisol assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.47, ALogP 3.55, HBA 6, HBD 1, PSA 115.54, QED 0.6
Compound (SMILES): Fc1cccc(Oc2ncccc2C2CCNCC2)c1F
InChIKey: YTQLIVFAWSALJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: QNOVJSGRCXZVAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1
InChIKey: AMNKPXBJLVWEJK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: GKIYCLAZFANGKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Fc1ccc(Cl)c(Oc2ncccc2C2CCNCC2)c1
InChIKey: HMSJPIAQQVBQMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: ATVZOYVGUWYSKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cn3c2CCC3)cc1
InChIKey: FPSUVIUWANQXKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.47, ALogP 4.48, HBA 3, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: PZYIAIVLQMGYOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 640.77, ALogP 6.6, HBA 6, HBD 1, PSA 77.63, QED 0.22