lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: KOVXOSJQVVRPFQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SPAFCKGZPNCDEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 716.84, ALogP 4.69, HBA 8, HBD 2, PSA 176.39, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C(N)=O)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: SNSKABVPQWBANT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 670.79, ALogP 4.74, HBA 7, HBD 3, PSA 161.55, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: PZIAIBCFVUIGPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 636.77, ALogP 6.61, HBA 7, HBD 2, PSA 141.52, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)n2)cc(OC)c1OC
InChIKey: GBYYHFNOPGCXMC-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.56, ALogP 4.68, HBA 9, HBD 2, PSA 107.07, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)n2)cc(OC)c1OC
InChIKey: BBNXACQTQYOMAC-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Cl)c4)C3)n2)cc(OC)c1OC
InChIKey: YBYZNVHZPUSHTD-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)n2)cc(OC)c1OC
InChIKey: BJOYXJIBLVCOFN-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.01, ALogP 4.43, HBA 8, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc([N+](=O)[O-])c4)C3)n2)cc(OC)c1OC
InChIKey: PZZSEHAIVIYFLT-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.56, ALogP 3.69, HBA 10, HBD 2, PSA 140.98, QED 0.3
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc([N+](=O)[O-])cc4)C3)n2)cc(OC)c1OC
InChIKey: GFXJBCQRPLHZFL-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 522.56, ALogP 3.69, HBA 10, HBD 2, PSA 140.98, QED 0.3
Compound (SMILES): COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIKey: VTMFEXPPESJPGR-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 535.6, ALogP 3.57, HBA 10, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)cc1
InChIKey: DDFJZBAXGSCTPS-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.6, ALogP 3.57, HBA 10, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIKey: DXZKJCRQTFPREF-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.66, ALogP 5.45, HBA 8, HBD 2, PSA 97.84, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC
InChIKey: XBWHJAYIDHYWKS-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 553.66, ALogP 5.45, HBA 8, HBD 2, PSA 97.84, QED 0.27
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Oc5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIKey: MTMPSUGSCASWJV-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.66, ALogP 5.57, HBA 9, HBD 2, PSA 107.07, QED 0.24
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(N5CCOCC5)c4)C3)n2)cc(OC)c1OC
InChIKey: UDJALEUTCWTIEP-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.67, ALogP 3.62, HBA 10, HBD 2, PSA 110.31, QED 0.38
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIKey: BAQAWVMHTOQJCI-HXUWFJFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CCN(C(=O)P(=O)(O)O)C2)c(=O)[nH]1
InChIKey: IDQDEDVGZLDZLH-YFKPBYRVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of human recombinant PNP using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.23, ALogP -0.75, HBA 7, HBD 4, PSA 167.43, QED 0.52
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)P(=O)(O)O)C[C@@H]2O)c(=O)[nH]1
InChIKey: FVXOQJONSZSXSW-UHNVWZDZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Competitive inhibition of human recombinant PNP using MSEG as substrate by Dixon-plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.22, ALogP -1.78, HBA 8, HBD 5, PSA 187.66, QED 0.39
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: NEPZSVKZUQUWAH-GVRKOPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.71, ALogP 4.86, HBA 7, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: DNGVTSQZYJPHCI-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 495.64, ALogP 4.72, HBA 7, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: OWZZHTDHOMLCGR-OKKNSTDLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 489.7, ALogP 4.65, HBA 7, HBD 2, PSA 87.49, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: YAMZICGYSATAPJ-QYPWACJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 505.68, ALogP 5.13, HBA 6, HBD 2, PSA 87.49, QED 0.56
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2s1
InChIKey: UVWUCKZSCUBVPC-TZDXYYDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 512.7, ALogP 4.59, HBA 8, HBD 2, PSA 100.38, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: DBDYCEYZBUVHLW-WPJVYTRISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.67, ALogP 4.63, HBA 8, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: WXJFAXYGUMBPPE-FZNHGJLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 455.62, ALogP 3.98, HBA 6, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HNHWXSIUUXGOFM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 558.61, ALogP 6.96, HBA 6, HBD 0, PSA 63.17, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZHWDKRHVIIHAEM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 572.64, ALogP 7.35, HBA 6, HBD 0, PSA 63.17, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: BIHKQSGNEMVBMH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.63, ALogP 6.69, HBA 5, HBD 1, PSA 65.82, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2cc4ccccc4[nH]2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AFSOYGRWNHESRV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.65, ALogP 7.08, HBA 5, HBD 1, PSA 65.82, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XTSKRSWWXDSCDN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 575.67, ALogP 6.82, HBA 7, HBD 0, PSA 62.92, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VZHBXAGJFBJPAA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 589.69, ALogP 7.21, HBA 7, HBD 0, PSA 62.92, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YBFUJKZTZRZEFM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.6, ALogP 6.35, HBA 7, HBD 0, PSA 76.06, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIKey: VZOHGLKGQFRDHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescein-labeled phosphotyrosine-peptide derived from the interleukin-6 receptor subunit gp130 from the STAT3 after 15 mins by fluorescent polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 554.62, ALogP 4.56, HBA 7, HBD 2, PSA 141.52, QED 0.41
Compound (SMILES): OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-JKOKRWQUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): OCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: FQIJPHXWIONJLF-SCDSUCTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 248.33, ALogP 1.31, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: HGSHFGWWOPXUPH-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.38, ALogP 1.67, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: ZPZKWVOWBPNQFC-NOLJZWGESA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.41, ALogP 2.01, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): O=C(NC1CC1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: YPUPVMYOUBYNAY-NUTKFTJISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.42, ALogP 2.2, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
InChIKey: CSIAFHYCIBJKSC-ZVZYQTTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.44, ALogP 2.55, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: DQLLEORXWPVYGE-QSFXBCCZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.45, ALogP 3.56, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-WHOFXGATSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: NMIIKXFGCKOYRV-OSAQELSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillation counting
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WONBUILDJNKYCB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by cell-based liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 260.34, ALogP 1.34, HBA 4, HBD 2, PSA 54.38, QED 0.6
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2)c(-c2ccccc2)n1
InChIKey: KRDHDDNWMDQZBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 282.73, ALogP 3.44, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1
InChIKey: HMAOALRIGFSFDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 317.18, ALogP 4.09, HBA 4, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1cc(C)cc(-c2nnc(N)nc2-c2ccccc2)c1
InChIKey: UDTRKUCMSDMFIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 276.34, ALogP 3.4, HBA 4, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
InChIKey: ZHUZHTHIEMXLRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 298.73, ALogP 3.15, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O
InChIKey: DSCUJHKNOYFIAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 292.34, ALogP 3.11, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1
InChIKey: SORFNYWLKDSNNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 277.33, ALogP 2.8, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIKey: NEYZTILMBRSITP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cc(F)cc(F)c2)cc(C)n1
InChIKey: ZEBNSCYTUBSYES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.31, ALogP 3.08, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2cccc(F)c2)cc(C)n1
InChIKey: LYVNVEJCGRVTLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: NDFNRBWLVZWETQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 331.3, ALogP 3.51, HBA 5, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: GIFJFWNMMFGQLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 349.29, ALogP 3.65, HBA 5, HBD 1, PSA 77.58, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: QZWJAYDEUOWPGW-NTCAYCPXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1083
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)nc4ccccc4n3c2=O)cc1
InChIKey: YCUUXSHUOIOSFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1056.96
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: YVUXFFRITGSONM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 508.63, ALogP 5.02, HBA 4, HBD 2, PSA 94.22, QED 0.38
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: SGXAQLSYIHWZKV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.62, ALogP 5.16, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): CCc1ccnc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)c1
InChIKey: SOARTUYTWPOQMP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.68, ALogP 5.58, HBA 4, HBD 2, PSA 94.22, QED 0.32
Compound (SMILES): Cc1cccnc1C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)Cc1cc(C)c2[nH]ncc2c1
InChIKey: IIPKKXCMVUVRSU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 522.65, ALogP 5.33, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: FHXBOCMGLGSFAE-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.96, ALogP 4.36, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DOXCXODFBWULSM-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.42, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: ALEZTVDHVPUCJJ-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 519.42, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: KGEPDQVEMLHMOP-LEWJYISDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.97, ALogP 4.96, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1
InChIKey: SULPIHMQQYIXCW-VQTJNVASSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 488.94, ALogP 4.65, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: UGZLOXSYSUEOAM-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: UGZLOXSYSUEOAM-RPBOFIJWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1cc(-n2nc(C3CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl
InChIKey: BYGBLPYTDRVCQJ-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.1, ALogP 6.04, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: KJSJGKZRWAJSKH-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.07, ALogP 5.73, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)cc2)[nH]1)C(C)C
InChIKey: DIXLYPBXHOIFAK-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 814.99, ALogP 7.89, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=C(/C(=C/c1ccccc1O)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LXLKZFQUMRLIRI-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.71, ALogP 4.44, HBA 3, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): O=C(/C(=C/c1ccc(O)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: FSFVVJZMYYWZHX-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.71, ALogP 4.44, HBA 3, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIKey: DOIFCHKIVPLCDT-GDNBJRDFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.74, ALogP 4.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1OC
InChIKey: XUTFFBUIEICGLR-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.76, ALogP 4.75, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): O=C(/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LRHDXZKXRBZPNR-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.71, ALogP 4.65, HBA 4, HBD 0, PSA 77.28, QED 0.19
Compound (SMILES): O=C(/C(=C/c1ccco1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: QWFHPNNHULOHCL-WQLSENKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.67, ALogP 4.33, HBA 3, HBD 0, PSA 47.28, QED 0.36
Compound (SMILES): Oc1ccccc1/C=C1\C(c2ccc(Cl)cc2)=NN=C1C(F)(F)F
InChIKey: KRBNVUDQZNNBOL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.73, ALogP 4.85, HBA 3, HBD 1, PSA 44.95, QED 0.83
Compound (SMILES): Oc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: DIFPGBHWDPCWCQ-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.73, ALogP 4.85, HBA 3, HBD 1, PSA 44.95, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: KZNLGDUIZXDGQF-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.75, ALogP 5.15, HBA 3, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1OC
InChIKey: LGQHDQJKEAWBIH-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.78, ALogP 5.16, HBA 4, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)c1
InChIKey: GVXODOYJNPGYIR-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.73, ALogP 5.05, HBA 4, HBD 0, PSA 67.86, QED 0.55
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=C\c1ccco1
InChIKey: VXIIXHJENNKTRA-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 324.69, ALogP 4.74, HBA 3, HBD 0, PSA 37.86, QED 0.79
Compound (SMILES): FC(F)(F)c1[nH]nc(-c2ccc(Cl)cc2)c1Cc1ccccc1
InChIKey: BVIZPUHJNAGZAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.74, ALogP 5.34, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): FC(F)(F)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1/C=N/c1ccc(Br)cc1
InChIKey: NMRMYYXVNUPSSC-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 504.74, ALogP 7.72, HBA 3, HBD 0, PSA 30.18, QED 0.26
Compound (SMILES): FC(F)(F)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1/C=N/c1ccccc1Cl
InChIKey: OIIOWPYWGOKJOG-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 460.29, ALogP 7.62, HBA 3, HBD 0, PSA 30.18, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SMYVRIMKKSRXII-CCVNUDIWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.84, ALogP 6.87, HBA 5, HBD 0, PSA 73.32, QED 0.18
Compound (SMILES): FC(F)(F)c1cc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIKey: OEROYCLIMCWHCA-FIFHTESVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.84, ALogP 9, HBA 3, HBD 0, PSA 30.18, QED 0.18
Compound (SMILES): N#CC(C#N)=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: HIZHSGYULNVIOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.77, ALogP 5.64, HBA 4, HBD 0, PSA 65.4, QED 0.54
Compound (SMILES): CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
InChIKey: LGZMQYLGIALXSF-VHSZZVNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.11, ALogP 5.2, HBA 4, HBD 3, PSA 87.82, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: QCWLJIPBYVSVMU-YFNVTMOMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 706.81, ALogP -4.25, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)c1ccccc1)C(=O)O
InChIKey: LWIFVWUVKKHCRO-JLCRNFDHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 678.75, ALogP -4.51, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UTVSLHSHFCTWMU-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 708.78, ALogP -4.93, HBA 11, HBD 15, PSA 387.07, QED 0.03
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
InChIKey: CMCHMJNNBBPNDS-YFNVTMOMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 706.81, ALogP -4.33, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UZSLHNMTUVXICM-IRGGMKSGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 796.89, ALogP -3.4, HBA 11, HBD 14, PSA 383.91, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)CN(Cc1ccccc1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: UGUJITSAGQQEAE-TUFLPTIASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant AP-N ectopeptidase activity using alanine-MCA as substrate preincubated for 10 mins with substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.78, ALogP -4.33, HBA 10, HBD 13, PSA 358.05, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: OMLSKMGYOARVQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.35, ALogP 0.81, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: BWOSYZNIBAXVRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.38, ALogP 1.2, HBA 4, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: AJSHPFXXSLQSKN-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.54, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIKey: OHFJWWZZUQRDMV-NEYBNPPJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.51, ALogP 3.03, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1)C(=O)O
InChIKey: GTXSZCCMMWMXRE-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Cl)C(=O)O
InChIKey: MHHDFEHWWHJRAM-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: PWJRHDWZFQSMEK-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1012.6
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)cc1Cl
InChIKey: LNTUICABIFIINZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): Cc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: PLQBEXUPQCNORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.43, ALogP 4.22, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): COc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: QDEUPOJLZLICQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1C(F)(F)F
InChIKey: RKPHLWYHKVXHAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.4, ALogP 4.93, HBA 5, HBD 0, PSA 47.26, QED 0.49
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1Cl
InChIKey: VWMWTZJDARCZMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.85, ALogP 4.56, HBA 5, HBD 0, PSA 47.26, QED 0.53