lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2F)cc1
InChIKey: NKPOHOZIZMAZSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1036.7 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1
InChIKey: SCBYBHYGUGXUKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1646.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: GMJBHVCHBXJWGH-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.58, ALogP 5.6, HBA 5, HBD 2, PSA 67.48, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CS2)cc1
InChIKey: FXCUYPUWZLTQGM-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.52, ALogP 4.16, HBA 6, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-HXUWFJFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-OAQYLSRUSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-KAYWLYCHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-SVBPBHIXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: SUNUIMAYURCXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.74
Compound (SMILES): Nc1cc(CO)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: WIVCFIBOZTTXER-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.48, HBA 7, HBD 4, PSA 126.05, QED 0.33
Compound (SMILES): Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: APYLFXUAZAGFCK-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.59, ALogP 5.34, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: GYRGLLYUHKTDTO-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.68, HBA 7, HBD 4, PSA 143.12, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: AMDUCWJBYRMCNV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.64, ALogP 4.84, HBA 6, HBD 4, PSA 141.91, QED 0.25
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: JLIOMTJQMCMPRL-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.56, ALogP 3.45, HBA 5, HBD 4, PSA 132.68, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3c[nH]c4ccccc34)N2)cc1
InChIKey: LOSMQVNNNADUOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.52, ALogP 3.19, HBA 5, HBD 5, PSA 124.4, QED 0.29
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1ccccc1
InChIKey: PBZSSSTWPPXXEK-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.52, ALogP 2.97, HBA 5, HBD 3, PSA 116.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3ccccc3)N2)cc1
InChIKey: ZOVGTEFLPRZPLH-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.48, ALogP 2.71, HBA 5, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(c3ccccc3)N2)cc1
InChIKey: HMTJEOJSDFUEKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.45, ALogP 2.84, HBA 5, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3c[nH]c4ccccc34)CS2)cc1
InChIKey: CIZCXDIBSSIJRG-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.64, ALogP 5.95, HBA 5, HBD 3, PSA 83.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: WRYXQFHJMFMAQK-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.6, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): Nc1cc2ccccc2cc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: NPMWQFIEKSOOIB-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.51, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: QXDJXSIISWTLSY-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.55, ALogP 5.65, HBA 6, HBD 3, PSA 105.82, QED 0.26
Compound (SMILES): Nc1cc(Br)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HVBRKVJKJHSESN-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.35, ALogP 4.75, HBA 6, HBD 3, PSA 105.82, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: KFRUOFXRWUHHPE-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.48, ALogP 3.99, HBA 7, HBD 3, PSA 115.05, QED 0.38
Compound (SMILES): Nc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: LOHHXXUJDXQQPM-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.45, ALogP 3.69, HBA 7, HBD 4, PSA 126.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccc(C(=O)O)cc3)n[nH]c2c1
InChIKey: FOMWYZMFUGYYLZ-ADFPNGHDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: BPGUPPRJBLLMOX-JDCCHMEXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: CPIOXRCBBSICIO-SLUIUKIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: OLRQMHGOBAYXHZ-FPQBULDBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: ZGEQGZFSJZJWAR-JNJFRLMHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: VFYXAFQACZHFRL-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XZFJCAFPBMJEOX-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: IHTYXBYCVOIZGN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.65, ALogP 3.97, HBA 10, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCN(CC)c1ncc(N(C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DFGIRJIXSZXHRL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.64, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O
InChIKey: GDLQGBLMGXDNRQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 558.66, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.37
Compound (SMILES): CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LPVTWENONSOHAO-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 624.76, ALogP 4.03, HBA 9, HBD 2, PSA 145.27, QED 0.27
Compound (SMILES): CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SDRNIMLNYYTUKR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 562.69, ALogP 3.2, HBA 9, HBD 2, PSA 145.27, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJURHSUDCZMQEN-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 127.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 588.73, ALogP 3.73, HBA 9, HBD 2, PSA 145.27, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: BHTTYKCJLSWMIU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UUKFUQHXVFPZRA-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 158.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KAUWYEHHOMTVRN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 128.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJHIRAKOONSSEL-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WRBJBMNRRSCTTO-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ULLBYKJYFPYRLS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 566.58, ALogP 3.94, HBA 8, HBD 2, PSA 128.2, QED 0.42
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XUKXBXMAAGAYNG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.61, ALogP 3.4, HBA 8, HBD 2, PSA 128.2, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: QDBKDMHYYVPUJY-UJPRRALESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 4.93, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: DOLNBRDFBGDLQN-VGKQJACHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: YKIVNICLNFURQO-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 4.33, HBA 4, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIKey: YJKHNFBXHIHRMJ-WRMRRPGHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 5.23, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: UPAQROHCJDLJNE-JBFZHCRBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.3, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2nn[nH]c2c1
InChIKey: PXBQEMZXNXEANC-YRNVUSSQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 262.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2[nH]ncc2c1
InChIKey: HKGXDXUDOHQKPM-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-ACAGNQJTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: ULXYLHILBRICFA-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: LFKWPZDAYPDIKU-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: KFZCNVWXULQFPN-MKMNVTDBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: UXFLFGRXPDAOOG-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc2cn[nH]c2c1
InChIKey: QFMBWTHKAIYHLD-GIDUJCDVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-COHOHZFKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-PZJQAWQVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-WZFMIUBLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccc2)cc1
InChIKey: YOTOLLDMPKUKJI-ZNTNEXAZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: SXCGXEVEQRMAML-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1cccc(C(C/C(=N\O)c2ccncc2)c2ccc(N(C)C)cc2)c1
InChIKey: GVWYYPLDCIYBDO-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(Br)cc1
InChIKey: GFIMEKUFCRTWGH-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.3, ALogP 5.55, HBA 3, HBD 1, PSA 45.48, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: LNPHHOCWZOSXKI-YYDJUVGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.33, ALogP 5.86, HBA 3, HBD 1, PSA 45.48, QED 0.33
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIKey: QRJKRUIJMCAZBY-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.33, ALogP 4.86, HBA 4, HBD 1, PSA 54.59, QED 0.36
Compound (SMILES): Cc1cc(/C(CC(c2ccc(C(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: ZOISCDMRVZOZGO-YYDJUVGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.44, ALogP 4.8, HBA 4, HBD 2, PSA 82.78, QED 0.37
Compound (SMILES): Cc1cc(/C(CC(c2ccc(CC(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: CFRHKPBZEFZZII-WNAAXNPUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.47, ALogP 4.73, HBA 4, HBD 2, PSA 82.78, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-CCFHIKDMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: GZXVWGBFYAAUGQ-CCFHIKDMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OCC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: LRYGOSVXEZTIKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.58, ALogP 3.19, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: OHMYSVJORRMTHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.59, ALogP 3.33, HBA 6, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: WUMWUCZSMPMERM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.48, ALogP 2.09, HBA 5, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: AXPUPLBOXKRYFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.5, ALogP 2.48, HBA 5, HBD 2, PSA 73.91, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: XHOOZNDNKCPJEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.95, ALogP 3.13, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: OYJQBDOBRMEDSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.5, ALogP 2.4, HBA 5, HBD 2, PSA 73.91, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: JOXGAKHVVVHYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.53, ALogP 2.79, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
InChIKey: ODABPGDGTYGIAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 434.54, ALogP 2.93, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: VGVJZUWQVBBTHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.95, ALogP 3.05, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: QCGWNEQSRDSVJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.97, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2
InChIKey: CDVFVKCCOOQANC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.99, ALogP 3.58, HBA 5, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: VSEUBTHLHOCRIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.53, ALogP 2.7, HBA 5, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: NDPXSBJMMOJZHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.56, ALogP 3.09, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C(C)O3)CC1
InChIKey: FTXDIDQGGXAUGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.57, ALogP 3.24, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: RYIVIHMEZGCXHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.53, ALogP 2.4, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: KYBWYVRJCBHOGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: YNLLQEVBYODKND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.57, ALogP 2.94, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: JSXWZGIORINZQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 catalytic activity after 10 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-UHULTCERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19