lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: DIVPIENZXFZJHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 415.47, ALogP 1.48, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)O)cc4)CC3)ccc2N1
InChIKey: NRZVUWFRIGMPJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.44, ALogP 1.39, HBA 5, HBD 2, PSA 107.02, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(CO)cc4)CC3)ccc2N1
InChIKey: XHLPQABRSQUNNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.46, ALogP 1.18, HBA 5, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): O=Cc1ccc(N2CCOCC2)cc1O
InChIKey: QOZQSTNLPIFIAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 207.23, ALogP 1.04, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1ccc(CCNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DXMBXEZNSPKQQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.45, ALogP 2.94, HBA 10, HBD 1, PSA 104.53, QED 0.43
Compound (SMILES): CC(CCc1ccccc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: VAHWESGSDSLQQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.45, ALogP 3.7, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: QCJSUMWNJLEJCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.43, ALogP 3.41, HBA 8, HBD 2, PSA 101.86, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: BIZYDEANTSBRQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.29, ALogP 0.68, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: AZOBAHXRRSFLLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.32, ALogP 1.07, HBA 9, HBD 2, PSA 106.3, QED 0.53
Compound (SMILES): Cn1cc2c(nc(Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: CJWRBDJNYXSMRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.67, ALogP 1.92, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: WUFBPJGJFPUPGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.25, ALogP 1.28, HBA 8, HBD 0, PSA 83.27, QED 0.55
Compound (SMILES): CCOc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OZYJGRKIQWQAKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.28, ALogP 1.67, HBA 8, HBD 0, PSA 83.27, QED 0.57
Compound (SMILES): CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FTYHEDOZRJKKOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 269.27, ALogP 1.31, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): CCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NXZGHFILRFRPJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.3, ALogP 1.7, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWBHNABMSXRTSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.32, ALogP 2.09, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-VIFPVBQESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CC[C@@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LVFMVYMRLFXZPP-SECBINFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 311.35, ALogP 2.48, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): CCCCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KXPAURVKWYPIKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.38, ALogP 2.87, HBA 8, HBD 1, PSA 86.07, QED 0.55
Compound (SMILES): CCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YWPZJIRZKHAKDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.43, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): CCCCCCC(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GABASWHARKDMCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.46, ALogP 4.04, HBA 8, HBD 1, PSA 86.07, QED 0.47
Compound (SMILES): CCCCC(CC)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BJSSATMJOLCJJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.46, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NC(C)(C)C(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: WPTOKWQRFFQUMX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.43, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC3CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: IJJOWBKNALLTCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.31, ALogP 1.85, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OTZPDZBHTVRFPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.33, ALogP 2.24, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQQIISWJBGUJTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.36, ALogP 2.63, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCCALFXKADAFFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: NNXMGTRINHPQFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 351.41, ALogP 3.41, HBA 8, HBD 1, PSA 86.07, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC3CCCCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: HRFCOULEPPNWST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 365.44, ALogP 3.8, HBA 8, HBD 1, PSA 86.07, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NCC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLXVXYVNPATIDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.41, ALogP 3.26, HBA 8, HBD 1, PSA 86.07, QED 0.61
Compound (SMILES): Cn1cc2c(n1)[nH]c(=O)n1nc(-c3ccco3)nc21
InChIKey: PELKGAZYVDXWAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.23, ALogP 0.56, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A by Cerep protocol based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: YTQSVRSKOFHGKH-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 637.78, ALogP 0.93, HBA 7, HBD 7, PSA 222.97, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
InChIKey: ULEAONYLHPWGFF-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 652.8, ALogP -0.14, HBA 8, HBD 8, PSA 248.99, QED 0.11
Compound (SMILES): CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
InChIKey: ZGMMELMXTXTHBD-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 636.8, ALogP 0.74, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: BMDMUFZZAIYXAL-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 639.8, ALogP 1.04, HBA 7, HBD 7, PSA 222.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: BSLACUCHGUNMHO-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 654.81, ALogP -0.02, HBA 8, HBD 8, PSA 248.99, QED 0.1
Compound (SMILES): CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IEAIMVXZKTUXNA-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 638.81, ALogP 0.86, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
InChIKey: HNWCOJUBQHCOIS-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 653.83, ALogP -0.2, HBA 8, HBD 9, PSA 255.77, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: LFUXXORPCPSVPB-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 625.77, ALogP 0.7, HBA 7, HBD 8, PSA 231.76, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DFCGTTADNVLUFU-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 640.79, ALogP -0.36, HBA 8, HBD 9, PSA 257.78, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: KKWARMPHJUFXQB-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.79, ALogP 0.51, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: JQULIQJSYPZQMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1249.97 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.49, ALogP 5.12, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GVSOSQXVSIDDOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 440.33, ALogP 5.81, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): O=C1COc2nccc(-c3ccccc3F)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 1508.69 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.37, ALogP 5.85, HBA 3, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): Fc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: UOVGPFNJJWXQBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: HGLAHGCWAJXFPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1cc2cc(c1)-c1ccnc(n1)Nc1ccc(OCCN3CCCC3)c(c1)COCC=CCOC2
InChIKey: KJOZOAQMGSIFNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Fc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: KJWOPJDOKNDKSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.58, ALogP 5.1, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): C1=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC1
InChIKey: UHIXWXSSDNZPPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIKey: WVCWTIZSQNCNBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.6, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1ccc2cc1COCC=CCCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HQKBTTAFASOYDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.46, ALogP 4.75, HBA 6, HBD 1, PSA 65.5, QED 0.61
Compound (SMILES): COc1ccc2cc1COCC=CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: WVSIOWNEXQMNSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.43, ALogP 4.36, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): COc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: NVVRIZGTMNCPSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.46, ALogP 4.5, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): Oc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: UVANEUUATLLBKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.43, ALogP 4.2, HBA 6, HBD 2, PSA 76.5, QED 0.45
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: WMUXXPHPNKQBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.54, ALogP 4.33, HBA 7, HBD 1, PSA 68.74, QED 0.56
Compound (SMILES): C1=CCOCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: AXXRIEDSBPYONW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.55, ALogP 3.9, HBA 7, HBD 2, PSA 71.54, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: VWXMOLWJXUSYOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.58, ALogP 4.24, HBA 7, HBD 1, PSA 62.75, QED 0.55
Compound (SMILES): OCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: CYHMFOWPBLLTPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.59, ALogP 4.16, HBA 7, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: MVYLGMHXUJOQBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.67, ALogP 3.96, HBA 8, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): ClCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: XTRLHFSOKPUNCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 5.11, HBA 6, HBD 1, PSA 65.5, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MLIJDZYVRSRDJT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.61, ALogP 5.21, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1
InChIKey: VLNBTEQPYIXIMB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.62, ALogP 5.35, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1CCCN1CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: HWPAUBMGDYJWHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.57, ALogP 4.49, HBA 7, HBD 1, PSA 85.81, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OPEXRHHTTCQEDE-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.56, ALogP 4.58, HBA 7, HBD 2, PSA 87.41, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2
InChIKey: OKSPDBSTEZCWNM-VUTHCHCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.59, ALogP 4.97, HBA 7, HBD 2, PSA 87.41, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: LLUZGJRVXAFKKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.57, ALogP 6.65, HBA 4, HBD 0, PSA 48.67, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: XBZIGRIVQPZHKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.51, ALogP 6.04, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIKey: GLBHDBKJJWTLPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.59, ALogP 7.04, HBA 4, HBD 0, PSA 48.67, QED 0.24
Compound (SMILES): CCCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: YNWOMOUVWNKICO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.54, ALogP 6.43, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1
InChIKey: JDYPQQKFCAAXRZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 6.4, HBA 4, HBD 0, PSA 48.67, QED 0.4
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCC1
InChIKey: XMUYRWBIWMWOQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.5, ALogP 5.8, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCCC1
InChIKey: HFQQAEKLEDHEFF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 6.79, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCCC1
InChIKey: BTQAIJPHDOPKAX-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 6.19, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3O)c(=O)oc12
InChIKey: LPJIGZWNPQFFEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1
InChIKey: RQYLUIOUNCYUQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.22, ALogP 4.16, HBA 4, HBD 0, PSA 48.67, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc(OCCCN2CCOCC2)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: AXHJWOJNGFRTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.6, ALogP 3.28, HBA 7, HBD 1, PSA 93.9, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: YTFPNQZFSVSZGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.44, ALogP 3.49, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: UVCXALYNQLGUTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His6-tagged BRD3 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGSK-biotin after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.44, ALogP 3.19, HBA 5, HBD 1, PSA 81.43, QED 0.9
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: MPEHLMJOBXIHAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human eosinophil assessed as inhibition of PGD2-induced cell shape change
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.44, ALogP 4.77, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: CJMNXSKEVNPQOK-LVEJAMMSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 2 to 40 mins followed by NADPH-generating system addition measured after 2 mins
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 426.46, ALogP 0.92, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: OMMVFRZSBCRMQD-LJYZBVLISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 553.7, ALogP 3.86, HBA 8, HBD 3, PSA 111.17, QED 0.41
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-PLNGDYQASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Oc2ccccc21
InChIKey: USSSANRHRXBTLY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor by cell-based calcium influx assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 4.48, HBA 3, HBD 0, PSA 38.77, QED 0.77