lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cnc(Sc2nc3ccccc3[nH]2)s1
InChIKey: UQHJVWSJYLZFGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 5.24, HBA 8, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cc(Sc2nc3ccccc3[nH]2)cs1
InChIKey: SSERHUGYONZSKK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.61, ALogP 5.84, HBA 7, HBD 3, PSA 99.87, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Sc2nc3ccccc3[nH]2)c1
InChIKey: VJNJEWQHBPZCJD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.58, ALogP 5.78, HBA 6, HBD 3, PSA 99.87, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Sc2nc3ccccc3[nH]2)n1
InChIKey: OCUFXJXMNYQAIM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.57, ALogP 5.18, HBA 7, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccnc(Sc2nc3ccccc3[nH]2)c1
InChIKey: GYQCYDOLBHCMNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.57, ALogP 5.18, HBA 7, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in histone H3 phosphorylation at S10 residues after 4 hrs by Western blot analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(-c3cccc4c3sc3ccccc34)cccn12
InChIKey: BFZXWQWGWIKIDD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.5, ALogP 4.57, HBA 6, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): Cc1ccc2c(=O)cc(N3CCOCC3)oc2c1-c1cccc2c1sc1ccccc12
InChIKey: DIZNZBSYZPTCOO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.53, ALogP 5.97, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1O
InChIKey: BUMCJZCDYUETNN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK purified from HeLa nuclear extracts assessed as EPPLSQEAFADLWKKR peptide substrate phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.33, ALogP 2.17, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)nc(N3CCOCC3)c2c1
InChIKey: GOCYUTRHNPXKRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.35, ALogP 2.84, HBA 5, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): CC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)C3=C(CC[C@@H]12)[C@@H](C)OC3=O
InChIKey: IWRWTZUVBMXROH-RDMJDEGGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.63, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(CC[C@H]4[C@]3(C)CC[C@@H]12)[C@@H](C)OC5=O
InChIKey: ZJHCKXNQASXDJG-HMWAWLJQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.63, ALogP 6.05, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CN1CCN(c2ccnc(-c3ccsc3)c2)CC1
InChIKey: SEEYCJAMJXMZMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 259.38, ALogP 2.56, HBA 4, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(-c3ccsc3)c2)C1
InChIKey: CDHHHIZEKKOMJI-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 259.38, ALogP 2.61, HBA 4, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CN1CCN(c2ccnc(N3CCCCC3)c2)CC1
InChIKey: NCGDQNFFCZMBMB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 260.38, ALogP 1.82, HBA 4, HBD 0, PSA 22.61, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(N3CCCCC3)c2)C1
InChIKey: OZFZPWWZVLEZGS-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 260.38, ALogP 1.87, HBA 4, HBD 1, PSA 31.4, QED 0.9
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)ccn1
InChIKey: MYCNPPHJKZGYMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 248.37, ALogP 1.9, HBA 4, HBD 1, PSA 31.4, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)c2)C1
InChIKey: UAOJUVSUWLARMX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 248.37, ALogP 1.95, HBA 4, HBD 2, PSA 40.19, QED 0.84
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NCC(C)C)c2)C1
InChIKey: UAOJUVSUWLARMX-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 248.37, ALogP 1.95, HBA 4, HBD 2, PSA 40.19, QED 0.84
Compound (SMILES): CCCCNc1cc(N2CCN(C)CC2)ccn1
InChIKey: CXDOPVWHKMAKIX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 248.37, ALogP 2.05, HBA 4, HBD 1, PSA 31.4, QED 0.81
Compound (SMILES): CCCCNc1cc(N2CC[C@@H](NC)C2)ccn1
InChIKey: LXTSAPHWFHGYGW-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 248.37, ALogP 2.09, HBA 4, HBD 2, PSA 40.19, QED 0.76
Compound (SMILES): CCCCNc1cc(N2CC[C@H](NC)C2)ccn1
InChIKey: LXTSAPHWFHGYGW-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.37, ALogP 2.09, HBA 4, HBD 2, PSA 40.19, QED 0.76
Compound (SMILES): CN1CCN(c2ccnc(NC3CCCC3)c2)CC1
InChIKey: XBACZLKOADGICX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 260.38, ALogP 2.19, HBA 4, HBD 1, PSA 31.4, QED 0.9
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-ZDUSSCGKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CC4CCC3C4)c2)C1
InChIKey: WGDVNAMQYXMAJQ-SWAPUOLTSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 286.42, ALogP 2.48, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)c2)C1
InChIKey: WGDVNAMQYXMAJQ-JNJRBNHSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.42, ALogP 2.48, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CC(C)Nc1nccc(N2CCN(C)CC2)n1
InChIKey: FLAJYPXDGOGNFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 235.33, ALogP 1.05, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC(C)C)n2)C1
InChIKey: PCWWILBQNYWVFM-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 235.34, ALogP 1.09, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CC(C)CNc1nccc(N2CCN(C)CC2)n1
InChIKey: RMJYXDNBHRKGCM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 249.36, ALogP 1.3, HBA 5, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIKey: ROOXXUYZFBALHV-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIKey: ROOXXUYZFBALHV-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CCCCNc1nccc(N2CCN(C)CC2)n1
InChIKey: QLBSQTJGCWXOKH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 249.36, ALogP 1.44, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CCCCNc1nccc(N2CC[C@@H](NC)C2)n1
InChIKey: FMAHIXYZGXPWMZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 249.36, ALogP 1.49, HBA 5, HBD 2, PSA 53.08, QED 0.75
Compound (SMILES): CN1CCN(c2ccnc(NC3CCCC3)n2)CC1
InChIKey: YESREZYFRANQPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 261.37, ALogP 1.58, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CCCC3)n2)C1
InChIKey: OKIQJSAUFFVQPX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CCCC3)n2)C1
InChIKey: OKIQJSAUFFVQPX-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN1CCN(c2ccnc(NC3CC4CCC3C4)n2)CC1
InChIKey: IVFQODBYXHLMLR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 287.41, ALogP 1.83, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-WCFLAILDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-RFPFOJJUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)cnn1
InChIKey: GDERZZCOGRXYBU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 1.3, HBA 5, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NCC(C)C)c2)C1
InChIKey: UDERFTNWMWSEFW-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@H]1CCN(c2cnnc(NCC(C)C)c2)C1
InChIKey: UDERFTNWMWSEFW-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN1CCN(c2cnnc(NC3CCCC3)c2)CC1
InChIKey: HSUNYEWDALOZSK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.37, ALogP 1.58, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CCCC3)c2)C1
InChIKey: QLDXTDXXBCKZJH-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN[C@H]1CCN(c2cnnc(NC3CCCC3)c2)C1
InChIKey: QLDXTDXXBCKZJH-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN1CCN(c2cnnc(NC3CC4CCC3C4)c2)CC1
InChIKey: QAXRJLAQFRQDQS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 287.41, ALogP 1.83, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-PYYBWGNESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-WRSKWOSUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccc4c(ccn4S(C)(=O)=O)c3n2)cc1
InChIKey: SROLOXUPSPJXSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.55, ALogP 2.65, HBA 8, HBD 2, PSA 118.45, QED 0.46
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1
InChIKey: MXPRZJWKEJGHJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.5, ALogP 2.43, HBA 8, HBD 2, PSA 106.43, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIKey: IPPNJZWFNCNYSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 303.37, ALogP 3.69, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCOCC5)CC4)cc23)cn1
InChIKey: BCIAPPMPZKEHOE-RZDIXWSQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 365.48, ALogP 3.32, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCCOCC5)CC4)cc23)cn1
InChIKey: CDHZIFBQYVOWNY-RUCARUNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 379.51, ALogP 3.71, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): O=C(NCCN1CCN(C2CCC2)CC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: JNEVMXDLGBKOSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 529.09, ALogP 5.32, HBA 6, HBD 2, PSA 65.43, QED 0.32
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIKey: MTFAYLZZDJGFGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.54, ALogP 5.1, HBA 7, HBD 3, PSA 115.74, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc1
InChIKey: OIMAIUJGZFYKCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.43, ALogP 3.83, HBA 5, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-JXAWBTAJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human full-length GST-tagged JNK3 using [gamma33P]ATP assessed as phosphorylation of GST-ATF2
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
InChIKey: WBSWWONMTZEOGS-NKFKGCMQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human full-length GST-tagged JNK3 using [gamma33P]ATP assessed as phosphorylation of GST-ATF2
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.33, ALogP 3.81, HBA 6, HBD 0, PSA 77.58, QED 0.36
Compound (SMILES): COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
InChIKey: VMVANPCSWYULOT-QYQHSDTDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human full-length GST-tagged JNK3 using [gamma33P]ATP assessed as phosphorylation of GST-ATF2
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.42, ALogP 4.24, HBA 7, HBD 0, PSA 82.9, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
InChIKey: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 684.79, ALogP 4.68, HBA 8, HBD 4, PSA 163.98, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YFRXAAWSVLQGDR-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) after 1 hr incubation
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VZEONOGFXYTZGT-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr incubation
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIKey: OCZDPFMSAKKNRH-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr incubation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
InChIKey: QYPJBTMRYKRTFG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of biotinylated Bim BH3 peptide binding to recombinant GST-tagged mouse MCL1 with N-terminal truncation of 151 residues and C-terminal truncation of 23 residues expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr followed by biotinylated Bim BH3 peptide addition measured after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.16, ALogP 6.29, HBA 5, HBD 3, PSA 95.32, QED 0.28
Compound (SMILES): O=C(O)CSc1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(C(=O)c3ccc(SCC(=O)O)cc3O)cc(Cl)c2Cl)c(O)c1
InChIKey: KGQRYDIHKSMFFL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin labelled Bid-BH3 binding to GST-tagged BCL-XL (unknown origin) preincubated for 15 mins followed by biotin labelled Bid-BH3 addition measured after 2 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.37, ALogP 6.65, HBA 9, HBD 5, PSA 169.92, QED 0.08
Compound (SMILES): O=C(c1ccc(P(=O)(O)O)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(P(=O)(O)O)cc2O)cc(Cl)c1Cl
InChIKey: HAOZEIGBKYXKEC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl1 (unknown origin) assessed as fluorescence quenching by intrinsic fluorescence spectra
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 670.12, ALogP 3.9, HBA 7, HBD 7, PSA 210.38, QED 0.11
Compound (SMILES): O=C(O)Cn1cc(-c2cc(O)c(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(C(=O)c4cc(Cl)c(-c5cn(CC(=O)O)nn5)cc4O)cc(Cl)c3Cl)cc2Cl)nn1
InChIKey: OFZIQAFNLLRIES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged human MCL-1 (1 to 23 residues) extracted from Escherichia coli BL21 (DE3) by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 829.22, ALogP 6.29, HBA 13, HBD 5, PSA 231.34, QED 0.09
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(Cl)cc2O)cc(Cl)c1Cl
InChIKey: SUAOKGAOBSNFQV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.61, ALogP 6.95, HBA 5, HBD 3, PSA 95.32, QED 0.24
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-UIDAQTEXSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): c1ccc(COC[C@H]2NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIKey: HHIIDKLQTCPFQA-KMKAFXEASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.67, ALogP 5.93, HBA 5, HBD 1, PSA 48.95, QED 0.24
Compound (SMILES): C=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC
InChIKey: JNFXERRAGVUJCV-LUKWVAJMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.55, ALogP 3.91, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): O=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: ZXLUBBNCEANTCA-NXVJRICRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 1, PSA 66.02, QED 0.25
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@H](Cc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)NC[C@H]1O
InChIKey: MGMUKXIKROCOQT-GKQHHHCTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.6, ALogP 2.08, HBA 9, HBD 4, PSA 121.89, QED 0.25
Compound (SMILES): O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](Cc2cn(Cc3ccccc3)nn2)NC[C@H]1O
InChIKey: FWALHHYNWMBMJI-CZYKHXBRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.48, ALogP 1.15, HBA 7, HBD 3, PSA 92.43, QED 0.56
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@H](Cc2cn(CCC(c3ccccc3)c3ccccc3)nn2)NC[C@H]1O
InChIKey: DOYHUVOVLSSUIX-LUKWVAJMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.5, ALogP 1.1, HBA 7, HBD 4, PSA 103.43, QED 0.47
Compound (SMILES): C=CC[C@H]1NC[C@@H](O)[C@H](OCc2ccccc2)[C@H]1O
InChIKey: AGNLWAQVXYBZDX-KBXIAJHMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant serum BuchE using butyrylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 263.34, ALogP 0.84, HBA 4, HBD 3, PSA 61.72, QED 0.69
Compound (SMILES): CCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: YLAJZSYMTLQYDO-VWYCJHECSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 217.31, ALogP 0.28, HBA 4, HBD 3, PSA 61.72, QED 0.56
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UGJQIWTWUCHEQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: YUYSIGQIXVQKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.41, ALogP 3.5, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCNCC4)n3)c2c1
InChIKey: RWNSOGBUKTYZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.44, ALogP 3.76, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCNCC4)n3)c2c1
InChIKey: QFEQLOZOUCTCFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.41, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): OC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UQJUFHPFHXUISQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.42, ALogP 3.93, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNCC4)n3)c2c1
InChIKey: IXGVTTDCWVKAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCCNC4)n3)c2c1
InChIKey: KBIGMPDPPRLJPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNC4)n3)c2c1
InChIKey: CUNYNKMLNKLFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.41, ALogP 3.74, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CNC4)n3)c2c1
InChIKey: DAJUQGQQWWXBPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.39, ALogP 3.35, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCNCC4)n3)c2c1
InChIKey: UENAANOOJPBPBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCCNC4)n3)c2c1
InChIKey: LRZCLGRWOPGGBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): C=C1CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: STWDLMHONRHMTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.44, ALogP 4.26, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CC1(C)CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: KUFLSJFOFGKCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.48, ALogP 4.73, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1ccccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: AXLWBOXIQLKYIT-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)cc1
InChIKey: XHSLKDXAYGZSRO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 397.48, ALogP 4.21, HBA 5, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): Fc1cccnc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: NOJHQUZCNBPNPS-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1ccncc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: NSODQPKRWCKUQN-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1cnccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: GZBBGJRQPGJEEE-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1ncccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: HJUNBWFLNSCJJH-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): Cn1cncc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: RQILRUHUVGWBAL-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.47, ALogP 2.94, HBA 7, HBD 2, PSA 93.54, QED 0.55
Compound (SMILES): c1csc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)n1
InChIKey: GUTPGVLUDRSUIK-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.5, ALogP 3.66, HBA 7, HBD 2, PSA 88.61, QED 0.54