lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCC(CCc2ccccc2)C1
InChIKey: OWHQGUFRPCWXJH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.29, ALogP 2.42, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#CN1CCCC(CCc2ccccc2)C1
InChIKey: DGBNMHOKWPUFOV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.31, ALogP 2.81, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-SNVBAGLBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1
InChIKey: MWHXRJQRAIXADX-LLVKDONJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.25, ALogP 1.11, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)Nc2ccccc2)C1
InChIKey: ORYZNHBPJFZGJG-LLVKDONJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 1 hr
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 68.16, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: XCTNQGKKNUPDFM-SNVBAGLBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.21, ALogP 1.28, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: SRQKADSCZJGWOI-SNVBAGLBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.36, ALogP 0.54, HBA 6, HBD 1, PSA 91.66, QED 0.8
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1
InChIKey: MPJZWOZVGUFRSZ-SECBINFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.1, ALogP 2.05, HBA 4, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): O=CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: ZWRWGKYOVIYWBQ-SNVBAGLBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.21, ALogP 0.96, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: DCDJYOKHGSLWKA-GFCCVEGCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.31, ALogP 2.74, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-MWLCHTKSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-GHMZBOCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-GXSJLCMTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-WDEREUQCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIKey: XOGLUHPWGGYHRM-WCBMZHEXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.13, ALogP 2.43, HBA 4, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIKey: SZUHDKKQQZPOGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cccc(Cl)c21
InChIKey: RGKVPYQYBUAAEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at mGlu2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: BTEQZWJLBYEBLQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.4, ALogP 5.36, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: WIMXURNPWBOQET-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: CHKQRCNHKANTSK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 4290 nM (pChEMBL 5.368000030517578)
Descriptors: MW 325.39, ALogP 3.09, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LSQKEQHYMWDEPS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.89, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LGAUBOVPGJHLSD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.89, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: CUIMAZBZRVOSOP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.12, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: JIKFLEZNTIZKCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.44, ALogP 4.27, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC[C@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): CC[C@@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-CQSZACIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
InChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C1NCCSc2c1sc1ccc(O)cc21
InChIKey: DHUAGGSHTKPOHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 251.33, ALogP 2.44, HBA 4, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1ncc2sc3c(c2n1)SCCNC3=O
InChIKey: FTCSRLCKGZJDCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of human recombinant PKD2 after 10 mins by radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.33, ALogP 1.54, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1
InChIKey: AJGSEJWZBVVWIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse LPS-stimulated RAW264.7 cells after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.25, ALogP 3.81, HBA 4, HBD 1, PSA 77.98, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KWODIPMMQSPOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse LPS-stimulated RAW264.7 cells after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 497.31, ALogP 2.97, HBA 6, HBD 1, PSA 104.28, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIKey: NIUAGEVCVWHMTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse LPS-stimulated RAW264.7 cells after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.26, ALogP 4.57, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: JXYSYDXTCQGOTL-QXURCLOISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 779.96, ALogP 4.3, HBA 10, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: RZDRIXVHILKLLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: IYMUBQAVDWGMOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.29, ALogP 2.76, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: JHBSNTNTZSANRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.31, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: FXBWXCWDDWUCSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.34, ALogP 3.39, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCC1
InChIKey: XCUISAPLRLETKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.35, ALogP 3.54, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCCC1
InChIKey: UEBJAZCBAZVERF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C(CC1CCCC1)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: QGEFGRKOALZSHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 348.41, ALogP 4.32, HBA 5, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)cnc2-c2ccncc2)o1
InChIKey: IATOZURPNIOIDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.35, ALogP 3.46, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: HDBIVURBHQQGPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: HIXMVSBRCJHLQW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: GTPWPCYIYPRNLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.35, ALogP 3.69, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: OLQHRWUOMJTQKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: XUYURJQIMYCWBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2c(F)cncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: JSTVKVBTXCGTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 353.33, ALogP 3.23, HBA 5, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccccc2F)n1)C1CC1
InChIKey: SVYGTBODIFTCOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.34, ALogP 3.83, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIKey: XMBUPPIEVAFYHO-KPZWWZAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in mouse C2C12 cells assessed as osteoblast differentiation after 5 days
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 393.83, ALogP 3.98, HBA 7, HBD 2, PSA 118.76, QED 0.67
Compound (SMILES): CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: BRWOJXBDKLPQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity at mouse GPR109a
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): CCc1cc(=O)oc2nc(S)[nH]c(=O)c12
InChIKey: AGWCOWNJAYMSIC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 224.24, ALogP 0.73, HBA 5, HBD 2, PSA 75.96, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIKey: UNFHDRVFEQPUEL-DENIHFKCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenergic receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.04, ALogP 6.2, HBA 4, HBD 3, PSA 78.79, QED 0.28
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK by immobilized ligand displacement assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: YSFFGUHMDPYPAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.54, ALogP 3.55, HBA 8, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WUWXJIFZTHONGM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.51, ALogP 3.42, HBA 8, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: HGHFBVBNHYJNHK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.53, ALogP 3, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: VVPYTOVXFOGRIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QRVNXVTYIYXPER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 501.59, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: JGVXSQJYBQAPAE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
InChIKey: YYTFTZONXCQXLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: NFNBVXVXMQZSGB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.65, ALogP 4.65, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2C
InChIKey: NYHLZQOMTUZDHV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(Cl)cc1C(=O)N2C
InChIKey: VHGSQSKYNALGRI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIKey: RHSOYHKODVPGTH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): NC(CCC1CCCCC1)P(=O)(O)O
InChIKey: LWDIRKXMMMEZHA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 221.24, ALogP 1.81, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OJGUTTIOPDPSMA-ZDLGFXPLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.33, ALogP 3.4, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12
InChIKey: PIQJFYXOGLAPEL-GPWUBDCCSA-N
Target: Extended-spectrum beta-lactamase SHV-48 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q83YP9
Assay: Inhibition of Acinetobacter baumannii beta-lactamase SHV-48
Measurement: Ki = 54370 nM (pChEMBL 4.260000228881836)
Descriptors: MW 307.36, ALogP 1.31, HBA 6, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12
InChIKey: IKNPDLCLBOGEQM-TWLAMCEISA-N
Target: Extended-spectrum beta-lactamase SHV-48 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q83YP9
Assay: Inhibition of Acinetobacter baumannii beta-lactamase SHV-48
Measurement: Ki = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2
InChIKey: DYGGLTHCDZQEGP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 697.73, ALogP 6.77, HBA 7, HBD 2, PSA 123.27, QED 0.18
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: IISIFOJBGUAWEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 772.72, ALogP 7.5, HBA 7, HBD 2, PSA 126.93, QED 0.14
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2
InChIKey: PFLBBNHPNKWOFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 692.63, ALogP 6.63, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIKey: LQTJPCVWGKNTLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 673.79, ALogP 5.89, HBA 8, HBD 2, PSA 132.5, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2
InChIKey: FIJIVZIKFVDSEW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 681.73, ALogP 6.89, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2
InChIKey: IZGHIQSBSUJNDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 663.8, ALogP 7.02, HBA 6, HBD 2, PSA 114.04, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2
InChIKey: PSHRSSJDIYJFKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2
InChIKey: XENJXGHXECYFJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 643.76, ALogP 5.88, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2
InChIKey: DZKHLYDWDBASTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): Cc1cc(CC2(NC(=O)NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
InChIKey: LKOISZAXLYFGBX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 757.11, ALogP 7, HBA 7, HBD 2, PSA 126.93, QED 0.17
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2
InChIKey: PCLWJUJMRVQZIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 648.18, ALogP 6.52, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2
InChIKey: GZUJZKPLOOONAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccc(Cl)cc4Cl)CC3)cc1C)C2
InChIKey: OZTSYOSVXGXUQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 617.57, ALogP 7.85, HBA 4, HBD 1, PSA 67.87, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4Cl)CC3)cc1C)C2
InChIKey: SUOOYPVWZSKUFH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 583.13, ALogP 7.19, HBA 4, HBD 1, PSA 67.87, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIKey: QBRGFZUSMJJNHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 622.72, ALogP 6.25, HBA 6, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ncccc4OC)CC3)cc1C)C2
InChIKey: CSDINQGUAHRGDL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 579.7, ALogP 5.94, HBA 6, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4ccccc4OC)CC3)cc1C)C2
InChIKey: PPXIWRONUIERNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 578.71, ALogP 6.55, HBA 5, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2
InChIKey: INHMDKGABSBKNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 631.73, ALogP 6.01, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIKey: UCVTWXSYIUJCNM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2
InChIKey: BHZQADXHKGWFSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells by scintillation counting in presence of 10% human serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 641.79, ALogP 6.49, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.64, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): c1ccc2/c(=N\CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-FUEWEDNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: WFFNREUHEBAURM-XQQSBWCKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 547.02 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.65, ALogP 3.49, HBA 7, HBD 0, PSA 63.6, QED 0.36
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: RFCAXCSXCHJQAP-DNBXQQMDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 267.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.66, ALogP 3.41, HBA 7, HBD 0, PSA 80.67, QED 0.34
Compound (SMILES): c1ccc2c(=NCCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-HHTLYKBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 26.73 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: HRGWPWPGDJPQJL-HHTLYKBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 197.24 nM (pChEMBL 6.710000038146973)
Descriptors: MW 565.81, ALogP 5.83, HBA 7, HBD 0, PSA 63.6, QED 0.25
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: WEFYPIAKSZIRBW-RMUZUKQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 72.61 nM (pChEMBL 7.139999866485596)
Descriptors: MW 593.82, ALogP 5.75, HBA 7, HBD 0, PSA 80.67, QED 0.24
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 4.808 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LENODDIBXRWXAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.68, ALogP 3.88, HBA 7, HBD 0, PSA 63.6, QED 0.33
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: WQKHWGNTOMYNEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 3.954 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.69, ALogP 3.8, HBA 7, HBD 0, PSA 80.67, QED 0.31
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LCONIOXHASXSIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 537.71, ALogP 4.19, HBA 7, HBD 0, PSA 80.67, QED 0.28