lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]12C
InChIKey: YCWGPALSXRBKTM-FKJOTFDOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1 in human HuH7 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 512.73, ALogP 6.86, HBA 4, HBD 2, PSA 83.83, QED 0.3
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(F)cc21
InChIKey: ZYXHFBAQRDHEJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.23, ALogP 3.51, HBA 2, HBD 0, PSA 46.5, QED 0.78
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc21
InChIKey: YNELQQJKQGMKNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.24, ALogP 4.39, HBA 2, HBD 0, PSA 46.5, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: ZXFJKUJFFQDHCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.25, ALogP 3.24, HBA 3, HBD 0, PSA 70.29, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: FTHJFVFBNZYSBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.35, ALogP 2.74, HBA 4, HBD 1, PSA 92.67, QED 0.8
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIKey: ZXSXVMOHFUGVOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.42, ALogP 4.17, HBA 4, HBD 1, PSA 92.67, QED 0.59
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccncc21
InChIKey: UHNMDZJZAUMGNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.23, ALogP 2.77, HBA 3, HBD 0, PSA 59.39, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JSQWHKSZJJCLBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1.Cl
InChIKey: IJONBIKCSKCKEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1.Cl
InChIKey: RLFBHQCZNZAQCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.48, ALogP 4.21, HBA 3, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1.Cl
InChIKey: HJUJYONTBWEAKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.48, ALogP 4.25, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: NHOSAEPFSIDHPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 282.39, ALogP 3.51, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2)c(N2CCNCC2)c1.Cl
InChIKey: DGKFZZQCWFNWRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: OIMAWSBVYIVFBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(Cl)cc2)c(N2CCNCC2)c1.Cl
InChIKey: QFTFRCOFPNGFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2)c(N2CCNCC2)c1.Cl
InChIKey: MUIUIEFHOZRYHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.42, ALogP 3.69, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: BNICWFRCIZHJEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: RZJQKGRFQHFVDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.4, ALogP 3.25, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: AAOXNOFJAOMEGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XUMDENDMRHWGGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.85, ALogP 3.9, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XJSIHFKFXLFZEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 288.39, ALogP 3.39, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: TYKBKDLIAKRVRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: YTJNKAUGQNPJTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.4, ALogP 4.27, HBA 3, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: JBYIRSHDOBNQGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.51, ALogP 4.54, HBA 3, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: SIKLZAAJSXLXIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: YTAWEBKOATVAHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: MLLYZTIIRALMMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: FSPHPGLLPWMVAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC.Cl
InChIKey: QUHLMVHMAHPVMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
InChIKey: JNDJUERZLVTHAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C.Cl
InChIKey: VHKBDODTXKHVJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccsc4)cc3)[C@@H]1C2.[I-]
InChIKey: PBJPSDBTZCHOLS-VROPFNGYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.57, ALogP 5.98, HBA 1, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: QGCORDIPOBZNKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 279.3, ALogP 3.64, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZBVLHHFFWDGYDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.12, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2
InChIKey: RCWNBHCZYXWDOV-VSFMGBBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 630.78, ALogP 7.27, HBA 7, HBD 3, PSA 130.36, QED 0.18
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nc(C)cs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IBQBCHBBSWVJOQ-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 592.81, ALogP 5.17, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: NVMABPBDYKXNKD-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 519.69, ALogP 3.72, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): CC#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: ODTHBEGKDAPUFY-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.71, ALogP 4.11, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(-c2nccs2)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IANAVLJQRMMYRG-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): C#Cc1ccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1
InChIKey: FUDKQBKYDLVSHY-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 519.69, ALogP 3.72, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-HJAQZPMZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor overexpressed in HEK293 cells by microbeta counting assay
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIKey: DXCPBIXBBLLGOZ-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity against glucocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.43, ALogP 3.49, HBA 6, HBD 1, PSA 85.61, QED 0.82
Compound (SMILES): CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2
InChIKey: BTBHLEZXCOBLCY-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.43, ALogP 2.99, HBA 6, HBD 2, PSA 110.26, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR (unknown origin) expressed in human IM9 cells
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O
InChIKey: AZNHWXAFPBYFGH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 364.4, ALogP 3.03, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.48, ALogP 4.13, HBA 5, HBD 2, PSA 88.4, QED 0.57
Compound (SMILES): [BH3-][P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: UFAIXLICDVSVFE-VZVAPNFISA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.02
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1
InChIKey: IALMQIWGAXGPMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 2.59, HBA 7, HBD 0, PSA 70.53, QED 0.53
Compound (SMILES): CCCN1C(=O)N2CCN=C2c2[nH]c(-c3ccc(Br)cc3)nc21
InChIKey: GYGNZJDWTHECQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells by [S35]GTPgammaS binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.24, ALogP 3.25, HBA 3, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IJAPUBHYHCDJEW-RVXWVPLUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor stimulated adenylyl cyclase activity in CHO cells expressing human recombinant Adenosine A2B receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1F
InChIKey: BFUXSXWTXVGUOA-QQHRNGFRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.7, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UKMBHSMWAQUBRZ-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 439.39, ALogP 1.11, HBA 9, HBD 4, PSA 125.55, QED 0.45
Compound (SMILES): O=C1NCCC12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AGLNEJJOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): CNC(=O)[C@]1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SC[C@H](O)[C@@H]1O
InChIKey: MNVGTKGKXFFALK-RRUGBERISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.81, ALogP 1.56, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]4c4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIRGTKPVZYPJCV-ZVWXDJDZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.41, ALogP 1.42, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TZYJXOMNJGXXGA-UMCMBGNQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.48, ALogP 1.66, HBA 9, HBD 4, PSA 125.55, QED 0.37
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFDILUOQELMYMS-JJNLEZRASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP -1.65, HBA 10, HBD 4, PSA 149.34, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): COc1ccc(-c2nsc(NC(C)=O)n2)cc1
InChIKey: PIOZHNVQJJOBJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 826 nM (pChEMBL 6.083000183105469)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)Nc3ccc(F)cc3)c3nnn(Cc4ccccc4F)c3n2)cc1
InChIKey: XMKOEROSRMQYPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 471.47, ALogP 5.17, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: FBPIBRMHEXSDCR-ZRKWFTTGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 557.81
Compound (SMILES): CCCCNC(=O)CC[Si](c1ccccc1)(c1ccccc1)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: MMYMNEQKCCGWBV-SQQUJEGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 678.01
Compound (SMILES): CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: VJOMUGCLHKOLJU-QLADTWODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by Dixon and Cornish-Bowden analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 524.71, ALogP 3.48, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: PXQUHYSYFWQRMF-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 5.67, HBA 6, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)nnn1C)c1ccccc1
InChIKey: CTNSCPPHPORJPG-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 456.5, ALogP 5.09, HBA 6, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1ccccc1
InChIKey: QTUMYGXPEACCGE-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.54, ALogP 5.58, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)nnn1C)c1ccccc1
InChIKey: IPBJLADFKWCTMI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 500.53, ALogP 5.71, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIKey: HKSCEHNRNXWQAZ-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.54, ALogP 6.59, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nnn1C)c1ccccc1
InChIKey: QVGKIYDRQMXFEP-PGYGNJIDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.55, ALogP 5.54, HBA 6, HBD 2, PSA 106.34, QED 0.48
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: LNDDRUPAICPXIN-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 456.5, ALogP 6.25, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1
InChIKey: FSRBEBAWESSVKK-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.55, ALogP 6.18, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: PJGAJJXOHFAPKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.37, ALogP -0.08, HBA 7, HBD 2, PSA 137.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: QRZINRLKWFDVJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.41, ALogP -1.22, HBA 7, HBD 3, PSA 171.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccccc2Cl)ccc1=O
InChIKey: PMWUNOUYGKVOCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: HKLAZZGHXOBEGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: LWJSKBAKYBBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.39, ALogP -1.09, HBA 9, HBD 2, PSA 188.54, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: WYAGXSPFPUDAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 400.44, ALogP -1.19, HBA 7, HBD 3, PSA 157.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NNC(=O)c2ccco2)ccc1=O
InChIKey: GHKIBXCILCIHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.32, ALogP -1.45, HBA 7, HBD 3, PSA 153.5, QED 0.58
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)C(C)(C)C1
InChIKey: UEWDXVXIAYQDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 392.45, ALogP -0.32, HBA 10, HBD 2, PSA 162.45, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1=O
InChIKey: OTCKHYLWSHPIMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.44, ALogP 1.24, HBA 7, HBD 1, PSA 117.05, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccc(=O)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1
InChIKey: BEWVRRPBYFCICQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.47, ALogP 1.55, HBA 7, HBD 1, PSA 117.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)ccc1=O
InChIKey: MKQVOVIOPCZDPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 442.88, ALogP 1.9, HBA 7, HBD 1, PSA 117.05, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: QCDYVPJGOGJLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.39, ALogP 0.75, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)ccc1=O
InChIKey: XCXDQRTXFPUSSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.78, ALogP 0.79, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O
InChIKey: LRXCGFYOSHVODE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 386.77, ALogP 0.7, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: XBSWVSBTGPVAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.33, ALogP 0.04, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: LSFSILMVQQMGRP-OPRSCSRJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in human T47D cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.49, ALogP 5.41, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D3 receptor expressed in CHOp cells after 60 mins by scintillation counter
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FVXFEJBGHYVGML-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.61, ALogP 5.46, HBA 6, HBD 3, PSA 112.39, QED 0.42
Compound (SMILES): CCN1CCC(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: NCPGPVUTWKUPPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.64, ALogP 5.54, HBA 6, HBD 3, PSA 112.39, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: YBJQFWOWWBZCJS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.6, ALogP 4.01, HBA 7, HBD 3, PSA 115.63, QED 0.48
Compound (SMILES): Cc1ccnc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: PEJCGJUJBCLDFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nc1
InChIKey: QKFZNOQWHCBRSM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc(OC4CCNCC4)ccn3)cc2)no1
InChIKey: PSABAQPTDYJLPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccnc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)CC1
InChIKey: BAEPKCSJXVFDDR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCNCC4)cn3)cc2)no1
InChIKey: LIFJGDQDPHYFQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FGOGRVVUAJAJDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.63, ALogP 5.52, HBA 7, HBD 3, PSA 121.62, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
InChIKey: DVPCNIKFABUUTG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 560.58, ALogP 5.67, HBA 7, HBD 3, PSA 121.62, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C(C)(C)C)CC4)cn3)cc2)no1
InChIKey: ULCJFJXVIGNWMX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 534.66, ALogP 5.91, HBA 7, HBD 3, PSA 121.62, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C5CC5)CC4)cn3)cc2)no1
InChIKey: BHXZFEQWQQPISU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.62, ALogP 5.27, HBA 7, HBD 3, PSA 121.62, QED 0.39
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: CLPJEHNKARSBTP-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of transglutaminase 6
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 477.61, ALogP 2.24, HBA 5, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: KIXPGDKIFBCUEN-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of transglutaminase 1
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 477.61, ALogP 4.16, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: KYVYJVRZPFRADU-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of transglutaminase 3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 513.04, ALogP 3.76, HBA 5, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIKey: OWDSSINHZRXMBO-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of transglutaminase 3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.53, ALogP 2.21, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S
InChIKey: JAEFLVKCBWNJSP-UXBLZVDNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.33, ALogP 1.42, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HRVBHCYNMJPPFC-LFIBNONCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S
InChIKey: HZAXPAVWXGQQOJ-SFQUDFHCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.5