lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-fused ALK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-fused ABL (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-fused ABL (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 2606.75 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 1439.13 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 625.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: GPCRScan assay: inhibition of Beta1
Measurement: Ki = 2370.28 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: GPCRScan assay: inhibition of Beta1
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: XSQAJVDTZWOBMX-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-GASCZTMLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-SHTZXODSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: XSQAJVDTZWOBMX-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-GASCZTMLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-SHTZXODSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: ICRSQYVYVJRSAL-IKWJTQSMSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 432.65, ALogP 3.71, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WDUHZFDQSFNRMQ-BFHBPWAQSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.63, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): CN(C)CC#CCOC1=NOCC1
InChIKey: CADHNBBPGYVTOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 182.22, ALogP 0.3, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: FPHWGFLMEISJRG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 576.78, ALogP 4.93, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): CN1CCc2ccc(N3C(=O)CSC34C(=O)Nc3ccccc34)cc2CC1
InChIKey: ZVZZZABVFDLSKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.49, ALogP 2.6, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIKey: VTWBWUXJZYSPKK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)cc2)C(c2ccc(O)cc2)C1
InChIKey: STZYGAWACKKVRL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 312.39, ALogP 4.88, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Br)cc2)C(c2ccc(O)cc2)C1
InChIKey: JLKIPRKJCPFBNC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 373.29, ALogP 5.51, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(F)(F)F)cc2)C(c2ccc(O)cc2)C1
InChIKey: UPXOKDCKOSAUBE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 362.39, ALogP 5.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): Cc1ccc(N2N=C(C(C)(C)C)CC2c2ccc(O)cc2)cc1
InChIKey: RNJSDXMLNFOKEH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.43, ALogP 5.05, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(O)cc2)C1
InChIKey: WYKVOSKSLKUTPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.41, ALogP 4.44, HBA 4, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(O)cc2)C1
InChIKey: UVULQEGKVBQQLI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(F)c2)C(c2ccc(O)cc2)C1
InChIKey: SBQMGFWTGXCEBS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.39, ALogP 4.88, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)C1
InChIKey: DNQXPQJJJOHBAO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.39, ALogP 5.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): Cc1cccc(N2N=C(C(C)(C)C)CC2c2ccc(O)cc2)c1
InChIKey: FTVWCFXQVYFZQC-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.43, ALogP 5.05, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1
InChIKey: RIAXPOVTXFEXGN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)C1
InChIKey: WGGHGNNQHQYAOE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.38, ALogP 5.02, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): Oc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2cc(F)c(O)c(F)c2)C1
InChIKey: CSCSBBSQLJHGCJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.81, ALogP 5.39, HBA 4, HBD 2, PSA 56.06, QED 0.62
Compound (SMILES): Oc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2ccc(O)c(F)c2F)C1
InChIKey: IWYZSYOXYGMZMV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.81, ALogP 5.39, HBA 4, HBD 2, PSA 56.06, QED 0.62
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1
InChIKey: RDAIYPYLHQHYKX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.37, ALogP 5.16, HBA 3, HBD 1, PSA 35.83, QED 0.76
Compound (SMILES): CC(C)(C)C1=NN(c2ccccc2)C(c2ccc(O)cc2)C1
InChIKey: UIPGFOOFKCFAAB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 294.4, ALogP 4.75, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)cc2)cc1
InChIKey: QEDDROWYBFKZSH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.83, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.69
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3)=NN2c2cccc(Cl)c2)cc1
InChIKey: WRZDYJDTSNUFDR-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.83, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.69
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1
InChIKey: NWSQLUABZAZNLT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta val297leu mutant (unknown origin) assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.83, ALogP 5.11, HBA 4, HBD 2, PSA 56.06, QED 0.68
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3Cl)=NN2c2ccc(Cl)cc2)cc1
InChIKey: HKKCCSILNVXODK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Cl)cc2)cc1
InChIKey: RXRXDWKLZUYZKS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.86, ALogP 5.46, HBA 4, HBD 1, PSA 35.83, QED 0.68
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(Br)cc2)cc1
InChIKey: UMLLXYBGJNMIJH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta val297leu mutant (unknown origin) assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.31, ALogP 5.57, HBA 4, HBD 1, PSA 35.83, QED 0.62
Compound (SMILES): Oc1ccc(C2CC(c3cccs3)=NN2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QUXYAWGELQKXGX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.41, ALogP 5.83, HBA 4, HBD 1, PSA 35.83, QED 0.61
Compound (SMILES): Oc1ccc(C2CC(c3ccccn3)=NN2c2cccc(Cl)c2)cc1
InChIKey: XJBUWDFWNDUGSV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.82, ALogP 4.8, HBA 4, HBD 1, PSA 48.72, QED 0.74
Compound (SMILES): Oc1ccc(C2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1
InChIKey: HLTRDUGAXNQVAG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.81, ALogP 4.73, HBA 3, HBD 2, PSA 51.62, QED 0.73
Compound (SMILES): Nc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(O)cc3)C2)cc1
InChIKey: JSORGUPHUSFWMM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.85, ALogP 4.98, HBA 4, HBD 2, PSA 61.85, QED 0.64
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2cccc(O)c2)C1
InChIKey: RTOUTFVQBVFHIY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(F)c2)C1
InChIKey: GITCVVILKRXPES-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)c(Cl)c2)C1
InChIKey: JKDMJTJJMOVVOW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.29, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1
InChIKey: YKVBJUAOAMFYIU-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.83, ALogP 5.54, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1O
InChIKey: IXICFJXYRFZSLI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.83, ALogP 4.81, HBA 5, HBD 3, PSA 76.29, QED 0.57
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2c2cccc(Cl)c2)cc1F
InChIKey: TUKBHTJIIAMXQX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.82, ALogP 5.25, HBA 4, HBD 2, PSA 56.06, QED 0.65
Compound (SMILES): Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1
InChIKey: VNOPTNCUEVRKCG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.82, ALogP 4.95, HBA 5, HBD 3, PSA 76.29, QED 0.58
Compound (SMILES): CC1C(c2ccccc2O)=NN(c2cccc(Cl)c2)C1c1ccc(O)c(F)c1
InChIKey: QVZNQKWYDREXEZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.85, ALogP 5.49, HBA 4, HBD 2, PSA 56.06, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(O)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZLRFODVXGAQAGF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.27, ALogP 5.85, HBA 3, HBD 1, PSA 38.05, QED 0.62
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2
InChIKey: AITPFQDSQQWBJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 307.35, ALogP 2.79, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CN1CCCn2c1nc1ccc(OCc3ccccc3)cc1c2=O
InChIKey: CSFLHVJDZJVTBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: KONKWDVSMVGCDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: JJIZWEOYBMMOFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 22920 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.44, ALogP 2.19, HBA 6, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: XKYMEYUPFFNUPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: KTFMUWDMOOIEGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.47, ALogP 3.3, HBA 6, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)c1
InChIKey: YPDYTVZLHYCEPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.4, ALogP 2.86, HBA 7, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)cc1
InChIKey: XPYXFLHXHUPWDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIKey: ULAYCSDZXUIYAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 88820 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.57, ALogP 4.87, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: SNKRAFDRMZTISF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.58, ALogP 3.37, HBA 7, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: VTZMXRQFIWAQNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.66, ALogP 4.54, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)c1
InChIKey: NMDKFSXTBSEUJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.59, ALogP 4.1, HBA 8, HBD 1, PSA 88.93, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)cc1
InChIKey: CFFQXSKNVOXHTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.65, ALogP 5.22, HBA 7, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: HNMPUPYMXKWLFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 0, PSA 45.14, QED 0.87
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(O)ccc21
InChIKey: WVCUFSLRUAOKQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 231.25, ALogP 1.04, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: ZKNIQABVXKHRSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 2.23, HBA 5, HBD 1, PSA 74.24, QED 0.86
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: RMZRMSKMLCFSBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.47, ALogP 3.4, HBA 5, HBD 1, PSA 74.24, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)c1
InChIKey: XGVQBQUDJBASND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.4, ALogP 2.96, HBA 6, HBD 1, PSA 83.47, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)cc1
InChIKey: GQKSVFIRHIIXHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.46, ALogP 4.07, HBA 5, HBD 1, PSA 74.24, QED 0.85
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OC(=O)Nc3ccc(C(C)(C)C)cc3)ccc21
InChIKey: MPIQCKCYQIBHGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.49, ALogP 4.25, HBA 5, HBD 1, PSA 74.24, QED 0.81
Compound (SMILES): CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12
InChIKey: QXURMWHUVFTMOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 825.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.4, ALogP 3.4, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CN1CCCN2Cc3cc(O)ccc3N=C12
InChIKey: RJSYHEJMNNANCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.27, ALogP 1.53, HBA 4, HBD 1, PSA 39.07, QED 0.72
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: SYONFHJXDJMXOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 1, PSA 57.17, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: QPNRBRHJXWGYRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.49, ALogP 3.88, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2
InChIKey: SQPUWEQANTVMHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 55620 nM (pChEMBL 4.25)
Descriptors: MW 217.23, ALogP 0.92, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(N)sc1-2
InChIKey: DXGPFGKZXAXBEA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.91, ALogP 4.74, HBA 7, HBD 2, PSA 73.06, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C3CC3)sc1-2
InChIKey: ACTGBWZVVISTIE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.99, ALogP 5.51, HBA 7, HBD 2, PSA 76.14, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)C)sc1-2
InChIKey: KWKUKTMSKAGDGA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449, ALogP 5.76, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): CCC(C)C(=O)Nc1nc2c(s1)-c1nc(Nc3cc(Cl)ccc3OC)sc1CCC2
InChIKey: WZWUXJONXLIUTM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 463.03, ALogP 6.15, HBA 7, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)-c1nc(Nc3cc(Cl)ccc3OC)sc1CCC2
InChIKey: ASIIHEAHOFYKNT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.01, ALogP 5.05, HBA 9, HBD 2, PSA 102.44, QED 0.44