lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QEXXYGNBTIMULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 650.86, ALogP 5.89, HBA 8, HBD 0, PSA 49.88, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: MYJTVJZIZDJVKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 664.89, ALogP 6.28, HBA 8, HBD 0, PSA 49.88, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: RNKNHGHLOCVTGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 678.92, ALogP 6.67, HBA 8, HBD 0, PSA 49.88, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: KRKHKSLETVBBMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 692.95, ALogP 7.06, HBA 8, HBD 0, PSA 49.88, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: ZLPMBEZUOFMVBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 706.97, ALogP 7.45, HBA 8, HBD 0, PSA 49.88, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QEFAHCDJOZEIAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 735.03, ALogP 8.23, HBA 8, HBD 0, PSA 49.88, QED 0.08
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: CFWSAXZHOITROD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 763.08, ALogP 9.01, HBA 8, HBD 0, PSA 49.88, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: FYNHITCDFPPFCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 791.13, ALogP 9.79, HBA 8, HBD 0, PSA 49.88, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OCCOCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: SUSCQNVRTVBUTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 694.92, ALogP 5.91, HBA 9, HBD 0, PSA 59.11, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCc2cccc(OC(=O)COCC(=O)Oc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: QVSWWKKOPZQRRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 722.88, ALogP 4.96, HBA 11, HBD 0, PSA 93.25, QED 0.12
Compound (SMILES): Oc1ccc2oc3c(c2c1)CCCC3
InChIKey: DLFLWVYSSLYVBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.23, ALogP 3.02, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)C(=O)C1.[Na+]
InChIKey: MJTBYOWSBDPDIF-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 614.85, ALogP 9.48, HBA 6, HBD 1, PSA 105.5, QED 0.1
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccc(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)s1.[Na+]
InChIKey: DRIBHQSJUZTPRZ-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 570.77, ALogP 8.42, HBA 6, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1sccc1-c1ccc(Oc2ccc(OCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: XFQQODLUBQASJA-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.77, ALogP 8.42, HBA 6, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1cccc(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)c1.[Na+]
InChIKey: YRTUDVUFGAUPOJ-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 564.74, ALogP 8.36, HBA 5, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Oc2ccc(OCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: PZCPGQCTLVZNLS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.74, ALogP 8.36, HBA 5, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Oc2cccc(OCC)c2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: OJFRSTNZCYJONE-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 564.74, ALogP 8.36, HBA 5, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Oc2ccccc2OCC)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: QIBSYOGLSCNDCK-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 564.74, ALogP 8.36, HBA 5, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: ROJBBCNDCKBZAB-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.79, ALogP 8.33, HBA 5, HBD 2, PSA 83.83, QED 0.12
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: CCYPYNQSWKJKJA-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 580.81, ALogP 8.72, HBA 5, HBD 2, PSA 83.83, QED 0.11
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: FRARGWLQLUYGPY-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.84, ALogP 9.11, HBA 5, HBD 2, PSA 83.83, QED 0.1
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: CBESXHGMGSPONS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 608.87, ALogP 9.5, HBA 5, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: BZZBKLXZFMPZLR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 636.92, ALogP 10.28, HBA 5, HBD 2, PSA 83.83, QED 0.08
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCCCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: FOHZZMGBPLVELE-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 664.97, ALogP 11.06, HBA 5, HBD 2, PSA 83.83, QED 0.07
Compound (SMILES): CCCCCCCCCCC#CC(N)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: ZSNOPASRVWBEMC-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 607.88, ALogP 9.46, HBA 5, HBD 2, PSA 89.62, QED 0.09
Compound (SMILES): CCCCCCCCCCC#CCc1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: ANSYAZPQSXBQJU-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 > 8100 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 592.87, ALogP 10.01, HBA 4, HBD 1, PSA 63.6, QED 0.1
Compound (SMILES): CCCCCCCCCCC#CC(C)(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: LNWFZUODUVHXNU-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 622.89, ALogP 9.67, HBA 5, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: LAKGLUJKDWUMJV-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 556.7, ALogP 5.37, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: UJKUWJUXABGKML-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 584.76, ALogP 6.15, HBA 7, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IHSPTYZLTBSZKL-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 612.81, ALogP 6.93, HBA 7, HBD 3, PSA 113.29, QED 0.09
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IAKOWKRGWNNHRN-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 640.86, ALogP 7.71, HBA 7, HBD 3, PSA 113.29, QED 0.07
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: HHWKWBJKHGPHML-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cell membrane by cAMP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.92, ALogP 8.49, HBA 7, HBD 3, PSA 113.29, QED 0.06
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIKey: RODPFHDKOVCRPV-VYCZESIESA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibitory concentration against mitochondrial thymidine kinase (TK-2)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.48, ALogP 1.15, HBA 8, HBD 3, PSA 130.85, QED 0.37
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIKey: ZISDJJQLPQLJPO-RDPOXOKHSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibitory concentration against mitochondrial thymidine kinase (TK-2)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.54, ALogP 1.93, HBA 8, HBD 3, PSA 130.85, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: FMVGLLPOZGDPTQ-HVBOUTELSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 467.27, ALogP 0.31, HBA 8, HBD 3, PSA 130.85, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cc(/C=C/Br)c(=O)[nH]c2=O)cc1
InChIKey: XXABSLKSVNSKNR-LRHXJELHSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 497.3, ALogP 0.32, HBA 9, HBD 3, PSA 140.08, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: XFGVJNMIBTUZDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 0.84, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: CMWXWZMYQZNSCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Cl)n(C)c1=O
InChIKey: OOAKUWFPYMATDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: GRYMSVJVCNODBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): COCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: NNONZLUPBQRBKD-FSKYWUMTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 421.2, ALogP -1.29, HBA 9, HBD 3, PSA 140.08, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)cc2)n(C)c1=O
InChIKey: VEIWUJLXHVASSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.36, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZGQIYAQWSSKRDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): COc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IREYKMZFYCQRKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): COc1cccc(CN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
InChIKey: FJNQCKJXUFGYGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: RDRKUMOEJLAQLK-OLQWOGRFSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibitory concentration against mitochondrial thymidine kinase (TK-2)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.34, ALogP 1.43, HBA 8, HBD 3, PSA 130.85, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIKey: VMNRJKSWPJXLCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.47, ALogP 2.43, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): CC(c1ccccc1)N1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WWTSDTDWFYCWPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.4, ALogP 1.4, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccn2)n(C)c1=O
InChIKey: FZGODJPYPBVXQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 0.24, HBA 8, HBD 0, PSA 77.95, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: UJLLAVMKZANACG-PWRIRTTLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibitory concentration against mitochondrial thymidine kinase (TK-2)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 503.39, ALogP 2.21, HBA 8, HBD 3, PSA 130.85, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O
InChIKey: GCEDEZROTFCPGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.33, ALogP 0.44, HBA 8, HBD 0, PSA 78.2, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(C)cc2)n(CCC)c1=O
InChIKey: XDTHSMBYAIAXOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 2.9, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(CCC)c1=O
InChIKey: VHIPJTUQTHEVRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Cl)n(CCC)c1=O
InChIKey: KZKQQMREUYBGTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(CCC)c1=O
InChIKey: MNOOMMKUCVOVCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.93, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(CCC)c1=O
InChIKey: CFJPWHPPEIGURS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.51, ALogP 2.6, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)cc2)n(CCC)c1=O
InChIKey: QKIXAJBHGXMSDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.47, ALogP 2.73, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: MQFTYOSSTNGEII-LKFLUANLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 534.36, ALogP 0.37, HBA 10, HBD 4, PSA 169.18, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: AWSGRGMUUJQCOH-WDVHKUKPSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 562.41, ALogP 1.15, HBA 10, HBD 4, PSA 169.18, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: XZBAHVXCAMYTPQ-DXSAQWPFSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 590.47, ALogP 1.93, HBA 10, HBD 4, PSA 169.18, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: KDSMSKFGBACPTI-GGXOYMCQSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 646.58, ALogP 3.49, HBA 10, HBD 4, PSA 169.18, QED 0.16
Compound (SMILES): NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: IQCSJPCYLWAYFM-ADZGCGJQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 434.24, ALogP -1.2, HBA 9, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): NCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
InChIKey: MXSIYEYWAOOHFF-HYHQXCFISA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 462.3, ALogP -0.42, HBA 9, HBD 4, PSA 156.87, QED 0.28
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccccc2)OC1=O
InChIKey: PJKYVJORSNVZHU-ORMMFMCWSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 420.55, ALogP 4.81, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2cc(OC)c(OC)cc2OC)OC1=O
InChIKey: JASHWWRTDIAAHL-IWJKUQJSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 510.63, ALogP 4.83, HBA 7, HBD 2, PSA 94.45, QED 0.4
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(N(C)C)cc2)OC1=O
InChIKey: DGLPBHAUMSMPQK-HQAABCBWSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 463.62, ALogP 4.87, HBA 5, HBD 2, PSA 70, QED 0.48
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc3c(c2)OCO3)OC1=O
InChIKey: SPJIFGKDDQXWPU-GECHDWEUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 464.56, ALogP 4.54, HBA 6, HBD 2, PSA 85.22, QED 0.5
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccco2)OC1=O
InChIKey: RJGOVBGSNXPQRV-BIHCOYPZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.51, ALogP 4.4, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\C(C)=C\CCC/C=C/C)OC1=O
InChIKey: FGJYTYSOHPJTRK-SSGBKKNDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 676.85, ALogP 8.86, HBA 8, HBD 0, PSA 104.68, QED 0.1
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccccc2)OC1=O
InChIKey: VMNUSFZSSPAMNG-URJNBNRQSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 630.74, ALogP 7.33, HBA 8, HBD 0, PSA 104.68, QED 0.14
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccc(Cl)cc2)OC1=O
InChIKey: IACVZYAVXDIUQY-ZLUOAMTMSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 665.19, ALogP 7.98, HBA 8, HBD 0, PSA 104.68, QED 0.14
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2cccc(Br)c2)OC1=O
InChIKey: NOGSFZIIGQJYBR-DZHYFELFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 709.64, ALogP 8.09, HBA 8, HBD 0, PSA 104.68, QED 0.13
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccc(N(C)C)cc2)OC1=O
InChIKey: ILLFETVRIILEBT-PQURJLSCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 673.81, ALogP 7.39, HBA 9, HBD 0, PSA 107.92, QED 0.13
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccco2)OC1=O
InChIKey: BTLWYJZJJDRYCJ-YRJZNFTDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 620.7, ALogP 6.92, HBA 9, HBD 0, PSA 117.82, QED 0.15
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\c2ccc(OC)cc2)OC1=O
InChIKey: BUBIAZHIOLJGPF-ZUHBGLPISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 660.77, ALogP 7.34, HBA 9, HBD 0, PSA 113.91, QED 0.13
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: RXSPFWYZXYRTRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.56, ALogP 5.26, HBA 2, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(CNC(=O)NC3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1
InChIKey: HTDUIVZICSSZOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(CNC(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: JACCGHBBUQQZDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.59, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: HZRGVZMMYQNHJY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 438.58, ALogP 5, HBA 3, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: KDDKDAQXAZDDHK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.57, ALogP 5.13, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: NNJUFGDODAVKHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.67, ALogP 5.32, HBA 4, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(CN(CC(=O)C(C)(C)O)C(=O)NC3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1
InChIKey: ZGUUVRMNMNGPEG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP-7941 from human MCHR1 expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 543.71, ALogP 5.19, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc(CN(CC(=O)C(C)(C)O)C(=O)NC2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: MPMZXEYTUKXJGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 543.71, ALogP 5.19, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIKey: OAZNURNAYMOAOS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.69, ALogP 5.05, HBA 5, HBD 2, PSA 96.67, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)N(CC(=O)C(C)(C)O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: KJZSUZGVKFXXDK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP-7941 from human MCHR1 expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.68, ALogP 5.18, HBA 4, HBD 2, PSA 72.88, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccc(F)cc4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: MAHMKZKKHGTOCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 501.69, ALogP 7.02, HBA 2, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)C)cc2)cc1
InChIKey: DIHIAMDVYXDAJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.73, ALogP 6.89, HBA 3, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)C)cc1
InChIKey: WFPGMTZAKWGIIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP-7941 from human MCHR1 expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.73, ALogP 6.89, HBA 3, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: AKAAKXSPGNFTCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.71, ALogP 6.76, HBA 3, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)NC(C)C)CC2)cc1
InChIKey: QMGLPDARLXBBQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 483.7, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: XJSXNOLZEPZOEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.75, ALogP 6.96, HBA 4, HBD 1, PSA 61.88, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)COC(C)=O)cc2)cc1
InChIKey: KWGDXCJEWFIBAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)COC(C)=O)cc1
InChIKey: AMKLSCYIZASEGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 585.79, ALogP 6.83, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: LJDQOLDIMSEHON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 580.77, ALogP 6.69, HBA 5, HBD 1, PSA 85.67, QED 0.26
Compound (SMILES): CC(=O)OCC(C)(C)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: SOXXEFVJLDGRKP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 555.76, ALogP 6.82, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: RRWCFKTVVCKJCF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 645.82, ALogP 6.89, HBA 6, HBD 1, PSA 88.18, QED 0.19
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O
InChIKey: BDBHQNKKHVJBTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.33, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: STDVLBNQKXFBHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 657.85, ALogP 6.76, HBA 7, HBD 1, PSA 97.41, QED 0.18
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2OC)cc1
InChIKey: JMGLEPYOGSXELD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 657.85, ALogP 6.76, HBA 7, HBD 1, PSA 97.41, QED 0.18
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2cccc(C#N)c2)cc1
InChIKey: JQQNLWJEKGFILV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 652.84, ALogP 6.62, HBA 7, HBD 1, PSA 111.97, QED 0.19
Compound (SMILES): CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: QWVFLOZCIRVGKF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 627.83, ALogP 6.75, HBA 6, HBD 1, PSA 88.18, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccc(F)cc4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: XCAISSNIXFHMLH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 531.72, ALogP 6.39, HBA 3, HBD 2, PSA 55.81, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(CN(CCC3CCN(Cc4ccc(C)cc4)CC3)C(=O)NC(C)(C)CO)cc2)cc1
InChIKey: VGTFCUTUMKYSJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): COc1ccccc1-c1ccc(CN(CCC2CCN(Cc3ccc(C)cc3)CC2)C(=O)NC(C)(C)CO)cc1
InChIKey: PYGAQULUJJCELW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 543.75, ALogP 6.26, HBA 4, HBD 2, PSA 65.04, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: RZVYRHSWGGMFAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.74, ALogP 6.12, HBA 4, HBD 2, PSA 79.6, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)NC(C)(C)CO)CC2)cc1
InChIKey: DXTFGJMQKYMFGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP from human MCH1 receptor expressed in HEK cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.73, ALogP 6.25, HBA 3, HBD 2, PSA 55.81, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UHPLCWNTEGJVQC-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.52, ALogP -0.21, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UTODJHWJUOVQFG-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 536.97, ALogP 0.44, HBA 8, HBD 6, PSA 174.65, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)c(Cl)c2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: GBJFVCCUQHEIER-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 571.41, ALogP 1.1, HBA 8, HBD 6, PSA 174.65, QED 0.24