lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nnc(C3(C(=N)N)CC3)o2)c1.Cl
InChIKey: GHGVVFKPKOLVOI-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1cc(CN3CCCCC3)ccc1N2
InChIKey: YFBWGDXTUXTMEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at N-terminal HA-tagged TDAG8 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.67, ALogP 6.49, HBA 5, HBD 1, PSA 45.98, QED 0.36
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2ccccc2)CC1.Cl
InChIKey: UXVNZNMGKOEYFF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1OC.Cl
InChIKey: RFCUFBZUYTYMQN-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1.Cl
InChIKey: UUPASQILHAXQJO-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1.Cl
InChIKey: NYCRIDUOAMNNCI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CCN1CCC(CCc2ccccc2)CC1
InChIKey: RMNZNCINFAGQOI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.9, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Fc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1
InChIKey: LEOTZWBOOISILI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 311.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2OC)CC1.Cl
InChIKey: LTHATVGRRDDMBS-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2)CC1.Cl
InChIKey: ZYTGEYJSDOTWQB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cccc(CCN2CCC(CCc3ccccc3OC)CC2)c1.Cl
InChIKey: KGTGWNBDAFHPMB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3OC)CC2)cc1.Cl
InChIKey: XPAHDRBUCSZNDU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1.Cl
InChIKey: LCVCAMHRVAYVLG-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1.Cl
InChIKey: APPPCWRGEOWXIK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1.Cl
InChIKey: CFHBGCMAUWPKMU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3OC)CC2)c1.Cl
InChIKey: MPMFPRDECUOKDJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCC2CCN(CCc3cccc(OC)c3)CC2)c1.Cl
InChIKey: MYKPRHFVGPRZGH-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(CCc3cccc(OC)c3)CC2)cc1.Cl
InChIKey: KMAKSVYPOIYCTQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3Cl)CC2)c1.Cl
InChIKey: ZKJNSVMMXPPMHQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccc(F)cc3)CC2)c1.Cl
InChIKey: DLCOTTJSGBFYAT-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3)CC2)cc1.Cl
InChIKey: LIDHBWSVGVEQDJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3OC)CC2)cc1.Cl
InChIKey: SMOJFNUYYLEYGK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCC2CCN(CCc3cccc(OC)c3)CC2)cc1.Cl
InChIKey: KXFRYZRPQKODRC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1
InChIKey: YQHUXSFPUWHNEN-HAHDFKILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase preincubated for 10 mins followed by addition of 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as fluorogenic substrate measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.89, ALogP 6.27, HBA 4, HBD 1, PSA 83.11, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: FPDHFAJPJUEJDC-QJOMJCCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase preincubated for 10 mins followed by addition of 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as fluorogenic substrate measured after 15 mins by fluorescence analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.45, ALogP 5.48, HBA 4, HBD 1, PSA 83.11, QED 0.42
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1O
InChIKey: VHWHNZUORPFYQI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: MIVIOHXOLBNSSV-IUODEOHRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 0.206 nM (pChEMBL 9.6899995803833)
Descriptors: MW 496.48, ALogP 2.64, HBA 11, HBD 2, PSA 127.28, QED 0.48
Compound (SMILES): COc1cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cncnn4)C3)s2)ccc1F
InChIKey: KRSPFSSFLXKAOW-MLGOLLRUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion levels after 6 hrs by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.5, ALogP 1.89, HBA 11, HBD 2, PSA 127.28, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: HSBIXXNGKLUEIP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.38, ALogP 2.88, HBA 7, HBD 3, PSA 107.14, QED 0.65
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCASXYXKIOSALC-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 577.85, ALogP 8.3, HBA 4, HBD 2, PSA 92.28, QED 0.15
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Oc1ccccc1
InChIKey: JFHWPQGVTQOIMA-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.19, ALogP 4.79, HBA 3, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccccc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: AEZZBALZRVGGDH-BVAGGSTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 4.72, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccccc4OC)cc3CC[C@@H]2CN(C)C)c1
InChIKey: AJNIPXNNPYMTDH-AMGIVPHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(OC)c2)c1
InChIKey: APNKUJULULAMPI-KCWPFWIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(OC)c2)cc1
InChIKey: DNOVEZFEGKYJKE-KCWPFWIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.73, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: RHNTWCVSJYQBTL-BVAGGSTKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 5.74, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(Cl)cc4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: OFRPLJSPOIYQPV-GJZUVCINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.97, ALogP 5.38, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): COc1cccc([C@@]2(O)c3ccc(-c4ccc(Cl)c(Cl)c4)cc3CC[C@@H]2CN(C)C)c1
InChIKey: RDWKNUQLAMHLAR-RLWLMLJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.41, ALogP 6.03, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: FUTHCEYZNQCBKA-RDGATRHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.5, ALogP 4.42, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-RLWLMLJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC[C@H](CN(C)C)[C@@]3(O)c2cccc(O)c2)cc1
InChIKey: REJVTFQRRKCLRS-GJZUVCINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCC(F)(F)C4)CC3)c2c1C
InChIKey: DXLCOSOGJIEWET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 394.49, ALogP 3.78, HBA 5, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCOCC4)CC3)c2c1C
InChIKey: PDQRFOCHWKDANS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.48, ALogP 2.38, HBA 6, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCSCC4)CC3)c2c1C
InChIKey: NEXBYHXGJFLSRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.55, ALogP 3.1, HBA 6, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCc5cc(S(C)(=O)=O)ccc54)CC3)c2c1C
InChIKey: MPTIJTPREBALRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.65, ALogP 3.91, HBA 7, HBD 0, PSA 83.47, QED 0.56
Compound (SMILES): Cc1ncc(OC2CCN(c3ncnc4sc(C)c(C)c34)CC2)cn1
InChIKey: OBENUNVRWUVWNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.47, ALogP 3.45, HBA 7, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4sc(C)c(C)c34)CC2)cn1
InChIKey: JPYANMJNIDAFLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.48, ALogP 4.06, HBA 6, HBD 0, PSA 51.14, QED 0.71
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc(F)nc4)CC3)c2c1C
InChIKey: UOLHKUCYLIIZED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 358.44, ALogP 3.89, HBA 6, HBD 0, PSA 51.14, QED 0.67
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc(Cl)nc4)CC3)c2c1C
InChIKey: JBLGPWXVCCOBBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 374.9, ALogP 4.4, HBA 6, HBD 0, PSA 51.14, QED 0.64
Compound (SMILES): Cc1sc2ncnc(N3CCC(Oc4ccc5c(c4)CCO5)CC3)c2c1C
InChIKey: RIAMCTAIJWFTNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.5, ALogP 4.29, HBA 6, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): Cc1ccc2ncnc(N3CCC(Oc4ccc(C)nc4)CC3)c2c1
InChIKey: GAMKZRJKLNGZSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 334.42, ALogP 3.69, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1
InChIKey: SMYUEWYXIKCMEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human M3
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.52, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cn1
InChIKey: IGYCWWBAVUUIHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.43, ALogP 4.43, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): Cc1ccc(OC2CCN(c3nc(C)nn4ccc(C)c34)CC2)cn1
InChIKey: SSWAOPDRKJRQLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 337.43, ALogP 3.1, HBA 6, HBD 0, PSA 55.55, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(C)c(=O)c12
InChIKey: GDYRXSSTVQWEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 288.74, ALogP 2.17, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(CC#N)c(=O)c12
InChIKey: MHRDQEBECFHPQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 313.75, ALogP 2.15, HBA 6, HBD 0, PSA 76.5, QED 0.69
Compound (SMILES): CCOC(=O)Cn1c(CCl)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: KFCZZFZHWRYZCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.8, ALogP 2.19, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(Cc3ccccc3)c(=O)c12
InChIKey: WCNLLNDBSXSPSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 364.84, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: HBBIMUYGJVVTFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 270.29, ALogP 1.56, HBA 5, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: VEBNIPFYFNFOLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.32, ALogP 1.95, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: LPLPNEWLIAANFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.35, ALogP 2.34, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: HAMGHOACBOZHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.57, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: DJHBGQBYQMJXOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 309.33, ALogP 1.56, HBA 7, HBD 0, PSA 85.73, QED 0.73
Compound (SMILES): CCOC(=O)Cn1c(COC)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: UTETXDQMQGLQQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 356.38, ALogP 1.6, HBA 8, HBD 0, PSA 88.24, QED 0.62
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: VPVLWONHOQDNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.42, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: VROMCDFNQWHRII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 1.96, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: GSKRJNPXCZQTHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.35, ALogP 3.79, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccc(OC)cc3)CC2)cc1.Cl
InChIKey: JBDPITDIPXTLDQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3Cl)CC2)cc1.Cl
InChIKey: NOEGATWTDSFHQF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccc(F)cc3)CC2)cc1.Cl
InChIKey: VKPJVISJJGPSMU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccccc1CCN1CCC(Cc2ccccc2)CC1.Cl
InChIKey: KLKRXXWFLVUTRM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cccc(CCN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: WGSYMRXITZUKIK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1OC.Cl
InChIKey: BCGDCZGPPPEFGM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.48, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): COc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: VXORYWJGVQFTRD-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1ccccc1
InChIKey: FIRPVHUFZYAWHG-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.22, ALogP 4.93, HBA 3, HBD 2, PSA 79.39, QED 0.48
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCc1ccccc1
InChIKey: GYBFHDOZJXQFNK-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.25, ALogP 4.97, HBA 3, HBD 2, PSA 79.39, QED 0.45
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCCc1ccccc1
InChIKey: MJDNTVNNTQPWHL-CMDGGOBGSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.28, ALogP 5.36, HBA 3, HBD 2, PSA 79.39, QED 0.31
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCCCCc1ccccc1
InChIKey: VGWGLUANXTUFPH-MDZDMXLPSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.3, ALogP 5.75, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OC1CCCCC1
InChIKey: YRNUSFIZIZGGOR-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.24, ALogP 5.06, HBA 3, HBD 2, PSA 79.39, QED 0.57
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCC1CCCCC1
InChIKey: BDPPRLOWCQYONG-VOTSOKGWSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.27, ALogP 5.31, HBA 3, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CCCCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: AGDQVJZTCVKLOH-AATRIKPKSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.23, ALogP 4.92, HBA 3, HBD 2, PSA 79.39, QED 0.41
Compound (SMILES): CC(C)CCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: BIAMWIJIRVZOIU-AATRIKPKSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.26, ALogP 5.17, HBA 3, HBD 2, PSA 79.39, QED 0.39
Compound (SMILES): N#CCCCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: XNBLQIKDMMXWCL-SNAWJCMRSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.22, ALogP 4.42, HBA 4, HBD 2, PSA 103.18, QED 0.42
Compound (SMILES): O.O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: BNGZNZUNROGDHT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: NJFATHWGHKUXIF-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.96, ALogP 6.99, HBA 4, HBD 2, PSA 92.28, QED 0.18
Compound (SMILES): O=C(/C=C/c1c[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: HFXNFYJSMCRIAG-BFFNUNQPSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.84, ALogP 8.6, HBA 3, HBD 1, PSA 54.98, QED 0.18
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: JMUFNCJAXSBRSD-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.84, ALogP 8.2, HBA 3, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: IDMBBLNHFYTANN-CCQVQAEASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 493.95, ALogP 6.89, HBA 3, HBD 3, PSA 95.08, QED 0.22
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(=O)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: YXPVUOHHIXWUJL-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 467.91, ALogP 6.49, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): O=C(CCc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCODOAJGJJPFLY-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 495.97, ALogP 6.81, HBA 3, HBD 3, PSA 95.08, QED 0.23
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cccc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: MWXMAJKVAJYUSQ-GYZZCKOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: NNGUADDTNRXMDU-VFBBEJETSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)ccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: WCTYCLNQJSPOCO-IUZWSJCJSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2c(Cl)cccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: CNLJNJBKOVXRBN-GYZZCKOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.4, ALogP 7.54, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(F)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: SKYIYJVEAPMJBU-VFBBEJETSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 511.94, ALogP 7.03, HBA 3, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: ZIRKQJSGWMYLAN-IBYINHFXSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 529.93, ALogP 7.17, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c2c1
InChIKey: NJVMCVNHNUOPCA-BNCZNCEZSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pre-incubated for 10 mins before LTD4 addition by Fluo-4 AM dye based fluorimetric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 523.98, ALogP 6.9, HBA 4, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: PIJYPXHMYZYQKC-RDGATRHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.44, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccc(Cl)c(Cl)c3)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: SREZRCJOAJKFNF-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.73, HBA 3, HBD 2, PSA 43.7, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1
InChIKey: LLGIDGFELHHCJD-GJZUVCINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 4.73, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OLQQTKIYHCRMPQ-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3Cl)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: OXJXBBSJYVUZFL-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3C(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: CPYFFHNQEQJLOD-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.44, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)C[C@H]1CCc2cc(-c3ccccc3OC(F)(F)F)ccc2[C@]1(O)c1cccc(O)c1
InChIKey: KJXARCLVFDMEMR-NLFFAJNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCC(CN(C)C)C2(O)c1cccc(O)c1
InChIKey: HTAYRDXHIXFQRU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.43, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-JDGPPOGSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55