lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1
InChIKey: XSOSGKOMEFEZFN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.46, ALogP 5.04, HBA 5, HBD 0, PSA 68.98, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1ccccc12
InChIKey: PXGZAZSRGDNQCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.51, ALogP 6.31, HBA 4, HBD 0, PSA 55.57, QED 0.3
Compound (SMILES): COc1ccc(C2CC(=O)N(Cc3ccc(-c4ccno4)cc3)C2)c2c1oc1ccccc12
InChIKey: UTJDHUIBROECDV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.48, ALogP 5.77, HBA 5, HBD 0, PSA 68.71, QED 0.35
Compound (SMILES): Clc1ccc(/C=C(/Cn2ncnn2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: VNXRYMUICBAYED-JCMHNJIXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 453.93, ALogP 5.69, HBA 6, HBD 0, PSA 65.72, QED 0.3
Compound (SMILES): Clc1ccc(/C=C(/COc2ccncc2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: IJTVRWKLEBLUSX-PLRJNAJWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.98, ALogP 7.48, HBA 4, HBD 0, PSA 44.24, QED 0.22
Compound (SMILES): O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIKey: NAIXHNHQENAMNS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full-length recombinant human PDE10A by scintillation proximity assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 398.34, ALogP 3.98, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): O=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1-c1ccnn1-c1ccnc2ccccc12
InChIKey: ZUUYDSGCFVXEPM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.42, ALogP 4.57, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): CC(=O)N(C)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1
InChIKey: DVBQFVDPRLYZHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.42, ALogP 3.21, HBA 6, HBD 0, PSA 73.02, QED 0.52
Compound (SMILES): O=c1ccn(-c2ccncc2)nc1-c1ccnn1-c1ccnc2ccccc12
InChIKey: BIYPLCHOLPNPLU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.38, ALogP 3.03, HBA 7, HBD 0, PSA 78.49, QED 0.49
Compound (SMILES): O=c1ccn(-c2cncc(OC(F)F)c2)nc1-c1ccnn1-c1ccccc1F
InChIKey: CKGABWAKZFJXES-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.33, ALogP 3.22, HBA 7, HBD 0, PSA 74.83, QED 0.52
Compound (SMILES): O=c1ccn(-c2ccc3ncccc3c2)nc1-c1ccnn1-c1cccc(Cl)c1
InChIKey: XTWQWVGEILJQIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.84, ALogP 4.29, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1
InChIKey: BVARGKCDJUUMRO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 388.43, ALogP 2.69, HBA 6, HBD 1, PSA 84.53, QED 0.58
Compound (SMILES): Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1
InChIKey: YWXZEIPVVSJGRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.47, ALogP 2.46, HBA 7, HBD 1, PSA 93.76, QED 0.54
Compound (SMILES): Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1
InChIKey: SPLGVDFEALBUOC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDEDA2 using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 400.44, ALogP 2.83, HBA 6, HBD 1, PSA 84.53, QED 0.57
Compound (SMILES): COCCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: ODALOHPADYIURN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 456.51, ALogP 3.65, HBA 9, HBD 2, PSA 119.74, QED 0.39
Compound (SMILES): Cn1nc(-c2ccc3ccccc3n2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: KDOZVLIUDJCZBD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 462.52, ALogP 4.69, HBA 8, HBD 2, PSA 110.51, QED 0.38
Compound (SMILES): O=C(Nc1cnc(-c2ccccn2)s1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: KFNHVRAJBJOKTK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.48, ALogP 4.26, HBA 8, HBD 2, PSA 105.58, QED 0.48
Compound (SMILES): CN(C)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: NJOKFSSRVZAHBG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 2, PSA 117.93, QED 0.64
Compound (SMILES): Cc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)N(C)C)CC3)cc2)nc1
InChIKey: SDFPLDJZLFRXDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 432.53, ALogP 4.58, HBA 6, HBD 1, PSA 83.48, QED 0.64
Compound (SMILES): c1ccc2[nH]c(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1
InChIKey: AYQCPWIILRLNBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 388.43, ALogP 3.73, HBA 7, HBD 2, PSA 88.19, QED 0.54
Compound (SMILES): O=C(c1ccc(Oc2nccnc2-c2ccnc(C(F)(F)F)c2)cc1)c1nc2ccccc2[nH]1
InChIKey: BKUZKFYKHUKHQD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 461.4, ALogP 5.46, HBA 6, HBD 1, PSA 93.65, QED 0.35
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(N2CCOCC2)c1
InChIKey: IYBQVHPASLEZNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 404.5, ALogP 5.06, HBA 7, HBD 1, PSA 59.51, QED 0.5
Compound (SMILES): CN1CC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIKey: FVONZJMRTSGTPL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc2)CC1
InChIKey: NWQCXJCLHVAEPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 188181.2 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 414.49, ALogP 1.65, HBA 5, HBD 2, PSA 98.82, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SYCGHNBIJWGJIJ-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 = 6676.9 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.46, ALogP 1.7, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(O)cc4)CC3)ccc2N1
InChIKey: YCOCADXVPASJAM-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 = 11873.4 nM (pChEMBL 4.920000076293945)
Descriptors: MW 373.43, ALogP 1.4, HBA 5, HBD 2, PSA 89.95, QED 0.85
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: DDMQOHKDGVKLGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 53272.5 nM (pChEMBL 4.269999980926514)
Descriptors: MW 371.46, ALogP 2, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: RWLFRGGGNLMHEH-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 red-shifted dye by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 382.45, ALogP 1.56, HBA 5, HBD 1, PSA 93.51, QED 0.87
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: XWMLTTOAYSGFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 336.43, ALogP 4.28, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(O)cc1
InChIKey: DWVKNBPHGUTQCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(O)c1
InChIKey: FHQZNKXZVHFZLB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccccc1O
InChIKey: PBWDFIOEUOQKKZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 274.36, ALogP 3.18, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): O=S(=O)(F)CCCCCc1ccc(O)cc1
InChIKey: VCCAJGFVUCFGSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 246.3, ALogP 2.4, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
InChIKey: VFGPUBDBBUDHRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 338.4, ALogP 3.72, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): COS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: OORGBVCMIFVWGN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.52, ALogP 4.73, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: LDYCDYVYRFNQEB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 248.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIKey: CEOCDYLHZFETSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: NPWXILQQBLHYFN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.47, ALogP 1.97, HBA 5, HBD 2, PSA 90.56, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: PVOBJLKCTFQMOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.5, ALogP 2.36, HBA 5, HBD 2, PSA 90.56, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: UOQVYOAAKMRFAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 3.14, HBA 5, HBD 2, PSA 90.56, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCOCC3)[nH]n2)cc1
InChIKey: NBIZFEZAYLVEGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.42, ALogP 2.14, HBA 5, HBD 2, PSA 79.48, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCOCC3)[nH]n2)cc1
InChIKey: XXYWJJJEDMYQLQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCCN2CCCCC2)[nH]n1
InChIKey: OGPREQIZGSIMHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.43, ALogP 2.91, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)c1
InChIKey: WSOKMQUUROXQOO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cccc(F)c2)n[nH]1
InChIKey: IUDDWGVXIBGSGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.41, ALogP 3.42, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)n[nH]1
InChIKey: GNDNZRZDAMEHRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 2.82, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PKRTVNCJTKPZEP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 5.07, HBA 3, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncccc1O
InChIKey: FYBVVRIGUJAAOT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZSVORXJTFFJPHB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)no1
InChIKey: RTWNUOBNGIOEKA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.31, HBA 4, HBD 2, PSA 87.47, QED 0.89
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)on1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: UYYVTWAESUFHHO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 4.67, HBA 4, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2s1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KLINOTAGIDPFDA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 4.62, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XVNXLMMYWHJXME-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): O=C(Nc1ccc2cccc(O)c2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KCPAFVTXXDJECR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cc(O)c2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: OPBKJRNSJXDJBR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BIDYUGXUCHBVIV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEJNYSXBLHEZDC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cc(Br)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GFPGWHOCRYTVLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PRRNEKPNFWMEPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.36, ALogP 3.55, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F
InChIKey: IMQYKFJIPMIFGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.68, HBA 3, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: CEIHCPXYJDCSFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.15, ALogP 6.02, HBA 3, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DJJXQANLOSWJLA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C(Nc1cccc(N2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: WDKKKLHFWNLZLI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.4, HBA 4, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)NC1CCCCC1
InChIKey: DQHHSWXUKBBFNA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 3.82, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GZIWEROIRVGMSH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.01, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KIHCZOJSOYPCCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1ncccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CPRLLUZKCILMHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DKAQTDPUAXRGBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: FFDUSKJJQOASLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 3.47, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cs1
InChIKey: QQGVIAUMZWZUCW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CWYVNWLIGCYNGU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.48, ALogP 4.53, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C(Nc1cc[nH]n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LDICMBYRLCNQPK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.73, HBA 3, HBD 3, PSA 90.12, QED 0.8
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YALCKKGYRIHSMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.74, HBA 4, HBD 2, PSA 79.26, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCCN)C(=O)NCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: ZGWADEGBNVJRPG-JXEJUMKVSA-N
Target: Albumin (SINGLE PROTEIN), Mus musculus
UniProt: P07724
Assay: Binding affinity to mouse serum albumin by fluorescence polarization assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2455.86
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: GHKVVMMWZMIMDK-UDZSBARMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using H-Glu-Gly-Arg-pNA as substrate after 1 hr in presence of ovalbumin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1903.17
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: ZCUUBSJCFFWOOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccncc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: JJIWTVPITVCQSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cccnc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HAZVONJAIHMOQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CHCLWGWWJCQQCV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.37, ALogP 2.16, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCC2)cc1
InChIKey: GCYAFRUPMDHRRG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.62, ALogP 5.16, HBA 5, HBD 2, PSA 84.22, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2SC2CCCCC2)cc1
InChIKey: PJRXFQSUBXMZSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.65, ALogP 5.55, HBA 5, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cn2)cc1
InChIKey: UTFOVDDUIJFPBM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.43, ALogP 3.13, HBA 4, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: LOVTTXXKAQYXQB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.57, ALogP 3.85, HBA 5, HBD 0, PSA 91.83, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIKey: XLSXHTFAIADSPN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 564.58, ALogP 3.59, HBA 6, HBD 0, PSA 101.06, QED 0.38
Compound (SMILES): CCCN(C1CCN(Cc2c(OC)cccc2OC)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: MIIPDAAENRAYGU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 assessed as inhibition of calcium flux by cell based FLIPR assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 500.58, ALogP 4.79, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): COc1cccc(OC)c1CN1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: LJHMYNUCTJGBAR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.57, ALogP 4.54, HBA 5, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): O=C(c1ccccc1OC(F)(F)F)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: YNPRATQODWQQPG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.49, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): O=C(c1cccc(OC(F)(F)F)c1)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: XVGZUZGYIPSSIA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 536.49, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: VSHHDVGDRNITCO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.49, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: MIWCXWOZKGQAJU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 510.53, ALogP 3.95, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: GYBZUPQPAFWYHB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.57, ALogP 4.23, HBA 4, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: LICNHLYXAUMODF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 530.59, ALogP 3.57, HBA 5, HBD 0, PSA 91.83, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: YVSHQGAIDXNKCO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 548.58, ALogP 3.71, HBA 5, HBD 0, PSA 91.83, QED 0.41
Compound (SMILES): Cn1cc2c(nc(NC(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MKTDHKFRAQCBTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.47, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(N3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQEOLUMOWCIBAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.26, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN1CCN(c2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OAXDFZDZMBSVTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1cc2c(nc(N3CCOCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SQYPGOJZSPMZTP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CC(O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UNGUJUIOUVNWBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 313.32, ALogP 1.06, HBA 9, HBD 2, PSA 106.3, QED 0.58
Compound (SMILES): CCC(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: FFRSWFJBGXXDHU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.35, ALogP 1.45, HBA 9, HBD 2, PSA 106.3, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(CO)CO)n3nc(-c4ccco4)nc23)n1
InChIKey: OALFBQHHIKAYEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.32, ALogP 0.04, HBA 10, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRMFJBXAOFMDMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.35, ALogP 1.46, HBA 9, HBD 2, PSA 106.3, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: FVPYUNFMVTYLDX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 1.85, HBA 9, HBD 2, PSA 106.3, QED 0.49