lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: ACRYAMZGHWMSRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.94, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: CQHJBLXNEJTJJX-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.91, ALogP 3.81, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(C)Cc2ccc(Cl)cc2)c1
InChIKey: MBBVGWVPFHDCQH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.93, ALogP 4.15, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
InChIKey: SLEVYAZWSNJBEG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 426.97, ALogP 4.75, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: NJDBGUADNKBQTL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.96, ALogP 4.54, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CC1(C(=O)N(CCO)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: YRDKYAGCYYOCFJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457, ALogP 4.11, HBA 4, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCN)Cc2ccc(Cl)cc2)c1
InChIKey: PVHLWFONRVJDKW-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.98, ALogP 3.48, HBA 3, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): CNC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: QFUBBWPMSYEOQM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.03, ALogP 3.45, HBA 3, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@@]2(CO)CC[C@@H]1C2
InChIKey: JHMDCTCOXQJTFX-JRKPZEMJSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of human PI4K2alpha expressed in Escherichia coli BL21 after 60 mins by ADP-GloTM Kinase Assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 259.31, ALogP 1.13, HBA 6, HBD 2, PSA 89.85, QED 0.84
Compound (SMILES): Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@H](C)C2
InChIKey: GCHCATJQYLAKIS-UFSSINQASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as reduction in pNPP substrate hydrolysis incubated for 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 270.37, ALogP 4.33, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@H]1C[C@@H](C)[C@@H]2[C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C=C[C@H]2C1
InChIKey: DUGGXGNWQZWAAS-RAJPTAFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as reduction in pNPP substrate hydrolysis incubated for 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.4, ALogP 4.3, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
InChIKey: QGHFTRPRTMZIAB-VIJSPRBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 651.73, ALogP 11.17, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
InChIKey: NPZPAMQSTILFKK-XAZDILKDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 679.78, ALogP 11.95, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
InChIKey: IUFKKNRHNJARAQ-ZRTHHSRSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 707.83, ALogP 12.73, HBA 4, HBD 2, PSA 49.84, QED 0.11
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
InChIKey: BLPZCYRNZOROBR-WZJLIZBTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 735.89, ALogP 13.51, HBA 4, HBD 2, PSA 49.84, QED 0.09
Compound (SMILES): Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)cc2C1
InChIKey: HXYDFXUSMZJLIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.31, ALogP 0.6, HBA 5, HBD 2, PSA 79.5, QED 0.63
Compound (SMILES): Cn1c(C(=O)N2CCn3cc(C(=O)NO)cc3C2)cc(Cl)c1Cl
InChIKey: GPVDZHZKWSWTAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.2, ALogP 1.91, HBA 5, HBD 2, PSA 79.5, QED 0.64
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)c1cccs1)C2
InChIKey: CRVYDVAFHGWYCR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.33, ALogP 1.32, HBA 5, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)c1cc3ccccc3s1)C2
InChIKey: PKOFMNJPOQAOMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.39, ALogP 2.48, HBA 5, HBD 2, PSA 74.57, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCn3cc(C(=O)NO)cc3C2)cc1
InChIKey: ZBYDKMSHGGWYID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 315.33, ALogP 1.27, HBA 5, HBD 2, PSA 83.8, QED 0.66
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)C1CCCCC1)C2
InChIKey: IRYNPILZVVOIKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.35, ALogP 1.53, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)c1cc3ccccc3[nH]1)C2
InChIKey: GFROPCWHFDAEKN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.34, ALogP 1.74, HBA 4, HBD 3, PSA 90.36, QED 0.5
Compound (SMILES): Cn1cc(C(=O)N2CCn3cc(C(=O)NO)cc3C2)c2ccccc21
InChIKey: BJBDGFSJDKBOFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.37, ALogP 1.75, HBA 5, HBD 2, PSA 79.5, QED 0.55
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCn4cc(C(=O)NO)cc4C3)ccc21
InChIKey: ZVYGMGIDIFWWGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.37, ALogP 1.75, HBA 5, HBD 2, PSA 79.5, QED 0.55
Compound (SMILES): O=C(NO)c1cc2n(c1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: KWSAEIUYNAKOEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.4, ALogP 2.93, HBA 4, HBD 2, PSA 74.57, QED 0.56
Compound (SMILES): Cn1cccc1C(=O)N1CCn2nc(C(=O)NO)cc2C1
InChIKey: KMSICMDUXFRYHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.3, ALogP 0, HBA 6, HBD 2, PSA 92.39, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCn3nc(C(=O)NO)cc3C2)cc1
InChIKey: VUTVKRYRMPECRO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.32, ALogP 0.67, HBA 6, HBD 2, PSA 96.69, QED 0.64
Compound (SMILES): Cn1c(C(=O)N2CCn3nc(C(=O)NO)cc3C2)cc2ccccc21
InChIKey: ODOAGJBJOFXVAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.36, ALogP 1.15, HBA 6, HBD 2, PSA 92.39, QED 0.54
Compound (SMILES): Cn1cccc1C(=O)N1CCn2cc(C(=O)NO)nc2C1
InChIKey: FVFNEQNXCJXWPK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.3, ALogP 0, HBA 6, HBD 2, PSA 92.39, QED 0.6
Compound (SMILES): O=C(NO)c1cn2c(n1)CN(C(=O)c1cc3ccccc3s1)CC2
InChIKey: GBJSJGWUCWJYTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.38, ALogP 1.87, HBA 6, HBD 2, PSA 87.46, QED 0.55
Compound (SMILES): O=C(NO)c1cn2c(n1)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: OGQGBQMGXFYPBR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 2, PSA 87.46, QED 0.55
Compound (SMILES): COc1cc(C(=O)OCCN2CCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: CERXKOFDWRFKLC-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 562.62, ALogP 2.37, HBA 12, HBD 0, PSA 114.46, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: MOCOKCQYOSGWMM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 590.67, ALogP 3.15, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): COc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: FIYNXCXTJKFSCB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 618.72, ALogP 3.93, HBA 12, HBD 0, PSA 114.46, QED 0.18
Compound (SMILES): COc1cc(C(=O)OCCCCN2CC(C)N(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2C)cc(OC)c1OC
InChIKey: SFVXRVCUUFTHRJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 646.78, ALogP 4.71, HBA 12, HBD 0, PSA 114.46, QED 0.17
Compound (SMILES): COc1cc(C(=O)OCCCN2CCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)(C)C2)cc(OC)c1OC
InChIKey: LQGBVWMDQMRYQW-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.72, ALogP 3.93, HBA 12, HBD 0, PSA 114.46, QED 0.2
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: KBNCGWVIKQLCHR-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 590.67, ALogP 3.15, HBA 12, HBD 0, PSA 114.46, QED 0.22
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: UPLSSZAEUBFQTR-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.54, ALogP 3.11, HBA 7, HBD 0, PSA 77.54, QED 0.42
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: LCGPTBYKBNJRTM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 3.47, HBA 7, HBD 0, PSA 60.47, QED 0.41
Compound (SMILES): COc1cc(C(=O)NCCCN2CCCN(CCCNC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: PJPAIMWSKBWYCJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 602.73, ALogP 2.69, HBA 10, HBD 2, PSA 120.06, QED 0.28
Compound (SMILES): COc1cc(-c2nc(C3(c4ccc(F)cc4)CC3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: UDUFXSOQMLFJKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.46, ALogP 4.2, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc(C(=O)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: BXWGPWVYGNJWHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.41, ALogP 3.35, HBA 7, HBD 0, PSA 74.83, QED 0.49
Compound (SMILES): COc1cc(-c2nc(C(=O)Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XLFWXAAKVNJNFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.43, ALogP 4.26, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): COc1cc(-c2nc(/C=C/c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: SGWVOMLONNTKIC-IZZDOVSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.43, ALogP 4.29, HBA 6, HBD 0, PSA 57.76, QED 0.51
Compound (SMILES): COc1cc(-c2nc(CNc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: PXLRSZKTKZDTLM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.45, ALogP 4.62, HBA 7, HBD 1, PSA 69.79, QED 0.47
Compound (SMILES): COc1cc(-c2nc(N[C@@H](C)c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KWTBKKOEOLOHAL-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 69.79, QED 0.52
Compound (SMILES): COc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: UAAJAJHKTPDSQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.4, ALogP 4.8, HBA 7, HBD 0, PSA 66.99, QED 0.46
Compound (SMILES): COc1cc(-c2nc(Sc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: NOOCCWMPCAGOSN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.47, ALogP 5.15, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RVBYMKGPNMOQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: VPWUPQUFUZDXSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.42, ALogP 3.73, HBA 7, HBD 1, PSA 69.79, QED 0.59
Compound (SMILES): COc1cc(-c2nc(N3CCCc4ccccc43)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: GIRLYGPUZOPMSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.49, ALogP 4.07, HBA 7, HBD 0, PSA 61, QED 0.52
Compound (SMILES): CNc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: HATJLUYZMFJYFR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.42, ALogP 4.5, HBA 7, HBD 1, PSA 69.79, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2C)cc(C(F)(F)F)c1
InChIKey: GVALCCSQBUYJDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.44, ALogP 4.76, HBA 8, HBD 1, PSA 79.02, QED 0.45
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(OC(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XQMCZHMNJPMERC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.42, ALogP 4.63, HBA 8, HBD 1, PSA 79.02, QED 0.47
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(C(F)(F)F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DDXQJLHPRQXEIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RYKZGRFQSYQWNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.42, ALogP 4.75, HBA 7, HBD 1, PSA 69.79, QED 0.5
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3C)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: WHQMAYDRXHCVRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.45, ALogP 4.04, HBA 7, HBD 1, PSA 69.79, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1C
InChIKey: HNMOIKMJXNOXAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 390.45, ALogP 3.74, HBA 8, HBD 1, PSA 79.02, QED 0.54
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: XQRTXLAOWKZRTD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.41, ALogP 4.89, HBA 7, HBD 1, PSA 69.79, QED 0.44
Compound (SMILES): COc1cc(-c2nc(Nc3cc(N(C)C)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: JDKUGBDQALUAPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.48, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: ZUVQRAIUGSBOKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IGSXBRCFHXECRQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: IVHDOVLHZVPDCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.4, ALogP 4.28, HBA 8, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): COc1nc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: LMLLOOJWUHPETM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: LFNYDYHSALHHHD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.42, ALogP 4.31, HBA 8, HBD 0, PSA 73.89, QED 0.41
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(C)cc(C)c1
InChIKey: KIGQEPSBAHCQOR-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.41, ALogP 4.02, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C#N)c23)CC1
InChIKey: VDZSFYDRMJKXEK-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.37, ALogP 2.11, HBA 5, HBD 2, PSA 80.63, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(F)c23)CC1
InChIKey: GDXDOPLUGKCAOV-MGCOHNPYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.35, ALogP 2.38, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)nc3[nH]ccc23)CC1
InChIKey: AZYFULIKSODOBB-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.47, ALogP 3.99, HBA 5, HBD 3, PSA 68.87, QED 0.65
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: FGNHLIIFEDYNFZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.41, ALogP 1.94, HBA 8, HBD 2, PSA 138.16, QED 0.67
Compound (SMILES): Cl.NC(=O)c1nn(-c2cccnc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIKey: UQVHJCXSOGNANH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 472.39, ALogP 2.64, HBA 9, HBD 3, PSA 153.85, QED 0.37
Compound (SMILES): Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
InChIKey: BSMIYHUOMIWALH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 409.33, ALogP 1.8, HBA 8, HBD 3, PSA 140.96, QED 0.56
Compound (SMILES): CC(C)Nc1cc(Nc2ncc(C#N)cc2Cl)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: QMDRRQIGSMLIQE-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.9, ALogP 3.4, HBA 7, HBD 4, PSA 122.96, QED 0.5
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1NC1CC1
InChIKey: DWRVMQXDTOSBGF-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.89, ALogP 3.16, HBA 7, HBD 4, PSA 122.96, QED 0.5
Compound (SMILES): Cc1cc(C#N)cnc1Nc1cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn1
InChIKey: FMBDHUSEBGYMBK-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 414.49, ALogP 3.06, HBA 7, HBD 4, PSA 122.96, QED 0.52
Compound (SMILES): CC(C)Nc1cc(Nc2ncc(Cl)cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: JOKNBOUVTOTGOG-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 427.88, ALogP 3.67, HBA 6, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): CC(C)Nc1cc(Nc2ncc(C#N)cn2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: UFIWUTUQZFYHKK-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 401.45, ALogP 2.15, HBA 8, HBD 4, PSA 135.85, QED 0.53
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1
InChIKey: PXAWSYHMHMFXBD-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 424.48, ALogP 3.18, HBA 7, HBD 4, PSA 112.06, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(Nc3ccc4ncsc4n3)cc2NC2CCOCC2)CC1
InChIKey: GAWHABBIPARPDM-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.64, ALogP 3.46, HBA 9, HBD 4, PSA 130.16, QED 0.38
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1
InChIKey: HDXANJDUKAUXFF-AWEZNQCLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 481.61, ALogP 3.98, HBA 10, HBD 3, PSA 116.16, QED 0.38
Compound (SMILES): CNC(=O)c1nc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)sc1C
InChIKey: KOHZPUBPIPEQDV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.58, ALogP 5.05, HBA 8, HBD 3, PSA 91.83, QED 0.39
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)n2)cn1
InChIKey: YWIDUSYWXAGQCT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.51, ALogP 3.42, HBA 8, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1.Cl
InChIKey: OBOMEVHABLWVPQ-IJQPJYHXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 478.58, ALogP 3.02, HBA 10, HBD 5, PSA 136.31, QED 0.28
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc(-c4nc5ccccc5s4)c(NC4C[C@H](CO)[C@@H](O)[C@H]4O)n3)c2)CC1.Cl
InChIKey: SBQCXPUHNOYMMK-UPAIWBCJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 547.69, ALogP 2.76, HBA 11, HBD 5, PSA 129.9, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: BEUBKTGYFWGCCS-XHQJWINKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by fluorescence polarization based kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.63, ALogP 3.8, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): O=c1[nH]c(N2CCN(c3cccnc3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIKey: UEVURFJPAJDOMY-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.62, ALogP 2.93, HBA 9, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNCC[C@@H]2F)c1-c1nc2ccccc2s1
InChIKey: BAEMOWYINAFWKT-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.51, ALogP 2, HBA 8, HBD 3, PSA 95.17, QED 0.58
Compound (SMILES): NCCNc1cccc2nc(-c3c(N[C@@H]4CCCNC4)nc(N4CCOCC4)[nH]c3=O)sc12
InChIKey: BQBZFGSCIOUIGJ-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.6, ALogP 1.42, HBA 10, HBD 5, PSA 133.22, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cccc2nc(-c3c(N[C@@H]4CCCNC4)nc(N4CCOCC4)[nH]c3=O)sc12
InChIKey: IDOKIDZCLXOGDP-FGTMMUONSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.7, ALogP 2.73, HBA 10, HBD 5, PSA 133.22, QED 0.33
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1
InChIKey: XTVOMCVEGADMQN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 325.33, ALogP 0.57, HBA 7, HBD 2, PSA 120.72, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(C4CCCCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: MKNCWJFVAVJXBC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.62, ALogP 3.72, HBA 9, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(C4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: KFGPSRYBPKAUNB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.57, ALogP 2.17, HBA 10, HBD 1, PSA 105.71, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(C4CCC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: AITFTCYSYZAHBT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 457.54, ALogP 2.55, HBA 9, HBD 1, PSA 96.48, QED 0.49
Compound (SMILES): O=C(c1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1)N1CCOCC1
InChIKey: AWKMTBKWSQZDJJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.4, ALogP 2.28, HBA 6, HBD 1, PSA 88.93, QED 0.59
Compound (SMILES): Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCN(S(C)(=O)=O)C5)c4)cn3)c2)cn1
InChIKey: ZCSYEOLESXYGQT-JOCHJYFZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK1 (unknown origin) assessed as reduction in biotin tagged phosphorylated peptide substrate1
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.57, ALogP 3, HBA 8, HBD 0, PSA 98.8, QED 0.45
Compound (SMILES): CC(=O)N1CCC[C@@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIKey: KJTBHSRNBSOMFM-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK1 (unknown origin) assessed as reduction in biotin tagged phosphorylated peptide substrate1
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.51, ALogP 3.59, HBA 7, HBD 0, PSA 81.73, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIKey: SJQNLSWHMMJEKW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.47, ALogP 2.97, HBA 7, HBD 3, PSA 125.79, QED 0.36
Compound (SMILES): CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1
InChIKey: GDTWJJTWBAUDNO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.55, ALogP 3.11, HBA 7, HBD 2, PSA 125.87, QED 0.35
Compound (SMILES): O=C1Nc2nc3ccccc3n2Cc2cc(ccc2O)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: GFCOIRMJYSQJJE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.47, ALogP 3.63, HBA 7, HBD 2, PSA 102.04, QED 0.38
Compound (SMILES): O=C1Nc2nc3ccccc3n2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIKey: SFYDCYGYGAGMLV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by radiochemical assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 2.77, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2
InChIKey: LIEFOEBAUXOYCZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 466.57, ALogP 3.46, HBA 8, HBD 2, PSA 111.03, QED 0.57
Compound (SMILES): O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2
InChIKey: BUIQKCSRWRGMOY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 497.58, ALogP 1.29, HBA 10, HBD 2, PSA 123.5, QED 0.55
Compound (SMILES): NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
InChIKey: BNVZRFQNZWYPQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 400.87, ALogP 2.52, HBA 7, HBD 3, PSA 108.78, QED 0.62
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
InChIKey: BUJSZRICYLPWCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.49, ALogP 2.9, HBA 8, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)ccn1
InChIKey: KDAHBPXUYBWRRA-JCNLHEQBSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: ADP-Glo Kinase Assay: Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction using the ADP-Glo Kinase Assay (Promega, Madison, Wis.) as described by the manufacturer. Reactions were performed in Tris buffer (50 mM pH 7.5, RT) containing 20 mM MgCl2 and 0.1% Bovine Serum Albumin. Each assay was performed in 60 uL of the solution in 10x75 mm borosilicate glass test tubes and allowed to continuously shake during the duration of the assay. The total ADP generated was quantified by transferring 25 uL (2x) of each assay to a 96-well luminescence assay plate, followed by the addition of 25 uL of ADP-Glo Reagent (45 min incubation) to remove any remaining ATP. For luminescence readings, 50 uL of Kinase Detection Reagent (45 min incubation) was added to convert the ADP generated from the kinase reaction to ATP, and luminescent intensity was measured using a luciferase/luciferin reaction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.96, ALogP 5.75, HBA 4, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)cc2)c1
InChIKey: PKABHDCTGUFRDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay
Measurement: EC50 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.6, ALogP 4.83, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OC(C)C(=O)O)cc2)c1
InChIKey: SZCAYBZDOCDXPP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay
Measurement: EC50 = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.62, ALogP 5.21, HBA 6, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: UMYDXQPRRZZLGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.47, ALogP 4.56, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc2c(c1)OCO2
InChIKey: BCIWRLNQSMQKBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.4, ALogP 3.51, HBA 4, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1F
InChIKey: NZBKNUPBQVGJOI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.41, ALogP 3.93, HBA 3, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1Cl
InChIKey: DGRBQGBFTPZVDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 454.86, ALogP 4.44, HBA 3, HBD 0, PSA 49.85, QED 0.59