lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: IIJYAMLJLFFDGZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 307.28, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1
InChIKey: QAWZBLSZJFEDEM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.22, ALogP 3.91, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIKey: JNIXLHUITKSWMS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.67, ALogP 3.54, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)C)cc1
InChIKey: HSKDDEMAAZUZGH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.39, ALogP 3.86, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(OC(F)(F)F)cc1
InChIKey: ASDLKSYAGDCGAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.31, ALogP 3.64, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCCc1c(C)nc2ncnn2c1Nc1ccc(C)cc1
InChIKey: RDLSGYWFNSVDNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.44, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1F
InChIKey: NBQRWNDOUQGFIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.31, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: VQYSTSIAUDPRJH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 230.23, ALogP 2.46, HBA 2, HBD 0, PSA 53.22, QED 0.7
Compound (SMILES): CCCSc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: ZNDXKXHCKZXYJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 3.96, HBA 3, HBD 0, PSA 53.22, QED 0.81
Compound (SMILES): C=CCSc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: FYHDZSTUIXYORQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 3.74, HBA 3, HBD 0, PSA 53.22, QED 0.64
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(SCCc4cnccn4)ccc2c13
InChIKey: HQIOKZBKQHBBHC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.58, HBA 5, HBD 0, PSA 79, QED 0.66
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(SCCO)ccc2c13
InChIKey: NPRKQRSHCIWWIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.35, ALogP 2.54, HBA 4, HBD 1, PSA 73.45, QED 0.88
Compound (SMILES): CC1OCCC1Sc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIKey: MHPJAEWEVSPYJK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 3.73, HBA 4, HBD 0, PSA 62.45, QED 0.83
Compound (SMILES): CC(Sc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12)C1(C)CSCO1
InChIKey: YREXMLYSGAVCFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.51, ALogP 4.42, HBA 5, HBD 0, PSA 62.45, QED 0.72
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(SCCN4CCSC4)ccc2c13
InChIKey: WABPZAXEMMYCEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.56, HBA 5, HBD 0, PSA 56.46, QED 0.76
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: CEEHIKQKZBQZLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 277.28, ALogP 2.5, HBA 3, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): CCCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC)=C12
InChIKey: HUFATGAKMTWYRY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4, HBA 4, HBD 0, PSA 55.73, QED 0.46
Compound (SMILES): C=CCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC)=C12
InChIKey: VVFTZZHZIMAKEH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.41, ALogP 3.78, HBA 4, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC(C)C)ccc2c13
InChIKey: VSGCPWMJKYOMGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4, HBA 4, HBD 0, PSA 55.73, QED 0.47
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCc4cnccn4)ccc2c13
InChIKey: XTUJRWNRJGZFHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.47, ALogP 3.62, HBA 6, HBD 0, PSA 81.51, QED 0.35
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCO)ccc2c13
InChIKey: YYKABEBSMSDXGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 353.4, ALogP 2.58, HBA 5, HBD 1, PSA 75.96, QED 0.51
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC4CCOC4C)ccc2c13
InChIKey: QWRVDLPBQXXSIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 3.77, HBA 5, HBD 0, PSA 64.96, QED 0.58
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SC(C)C4(C)CSCO4)ccc2c13
InChIKey: IBCFLQFWCYTALG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.46, HBA 6, HBD 0, PSA 64.96, QED 0.39
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCN4CCSC4)ccc2c13
InChIKey: OYVXFJKFCGTIHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 3.6, HBA 6, HBD 0, PSA 58.97, QED 0.4
Compound (SMILES): C=CCOC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: CGJSZRHNKLUWIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 289.29, ALogP 2.67, HBA 3, HBD 0, PSA 55.73, QED 0.5
Compound (SMILES): CCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: HDHRKOOZUAUIMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.41, ALogP 3.15, HBA 5, HBD 0, PSA 72.8, QED 0.6
Compound (SMILES): O=C(COC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13)OCC(F)(F)C(F)(F)F
InChIKey: JPNDAAWSWYGGJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.29, ALogP 3.22, HBA 5, HBD 0, PSA 82.03, QED 0.41
Compound (SMILES): C=CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
InChIKey: UXWHGXQWZJRHQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.17, HBA 4, HBD 0, PSA 55.73, QED 0.33
Compound (SMILES): C=CCOC(=O)C1=C2C(=NC1=O)c1cccc3c(SCC=C)ccc2c13
InChIKey: IUXUOPUSUSIMDE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.42, ALogP 3.94, HBA 4, HBD 0, PSA 55.73, QED 0.34
Compound (SMILES): CCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
InChIKey: XPXZFTYTSKIGGZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.65, HBA 6, HBD 0, PSA 72.8, QED 0.34
Compound (SMILES): C=CCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC(=O)SCCC)=C12
InChIKey: DDYACYWLURAUEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.54, ALogP 4.43, HBA 6, HBD 0, PSA 72.8, QED 0.26
Compound (SMILES): CCCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC(=O)OCC(F)(F)C(F)(F)F)=C12
InChIKey: JUHFRBMBESYUMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.44, ALogP 4.72, HBA 6, HBD 0, PSA 82.03, QED 0.22
Compound (SMILES): C=CCSc1ccc2c3c(cccc13)C1=NC(=O)C(C(=O)OCC(=O)OCC(F)(F)C(F)(F)F)=C12
InChIKey: NVVXFTANYNUPOQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 511.42, ALogP 4.5, HBA 6, HBD 0, PSA 82.03, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNJAUHOSXDVFEM-MGHWNKPDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 541.5, ALogP -1.69, HBA 7, HBD 6, PSA 217.46, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: TUTWMQDMENZZFY-OZBNKPLUSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 577.59, ALogP -2.26, HBA 8, HBD 7, PSA 245.53, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: JKRMLYVVJPGAFG-RUZYHRDJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 571.52, ALogP -2.33, HBA 8, HBD 7, PSA 237.69, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PURWGEZEOJNCDO-XSLAGTTESA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 557.5, ALogP -2.72, HBA 8, HBD 7, PSA 237.69, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YGQLHBBLHAXKIS-JMMIECQRSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 583.58, ALogP -0.66, HBA 7, HBD 6, PSA 217.46, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQWJFSGEHQESEA-TUFLPTIASA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 583.58, ALogP -0.66, HBA 7, HBD 6, PSA 217.46, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: WTGXUZBOJAWDBA-WYIQVNFWSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 587.52, ALogP -2.62, HBA 9, HBD 8, PSA 257.92, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DEUUAYYUCBSPIE-APYUEPQZSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 515.46, ALogP -2.18, HBA 7, HBD 7, PSA 226.25, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBXKAMVQMOBSSO-VFTHGPRRSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 529.49, ALogP -2.51, HBA 8, HBD 7, PSA 234.61, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: OUZKGDVFUKUREZ-RUZYHRDJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.51, ALogP -1.73, HBA 8, HBD 7, PSA 231.9, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: IZSRGVDFKUWJHP-MUGJNUQGSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCA1 by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.54, ALogP -0.46, HBA 7, HBD 6, PSA 211.67, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: YZYXCHLAIZMPRW-IWJYOTEDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Binding affinity to BRCA1 by isothermal titration calorimetric assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1245.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZPCKFRDLLBPMKR-COYLPFMLSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Binding affinity to BRCA1 by isothermal titration calorimetric assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1546.6
Compound (SMILES): O=C(C(=Cc1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: ASQNXHPXQLGCKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.2, ALogP 4.47, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIKey: HWRWDTBGZPPRHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.37, ALogP 1.02, HBA 6, HBD 1, PSA 82.45, QED 0.8
Compound (SMILES): O=c1oc2cc(OCC(O)Cn3cncn3)ccc2c2c1CCC2
InChIKey: MSGFCNBHQHEPDJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.34, ALogP 1.31, HBA 7, HBD 1, PSA 90.38, QED 0.71
Compound (SMILES): COc1cc(CC(=O)N2CCOC(Cn3ccnc3)C2)cc(OC)c1OC
InChIKey: BQXLHXDACFTGOK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.43, ALogP 1.38, HBA 7, HBD 0, PSA 75.05, QED 0.73
Compound (SMILES): COc1ccc2c(c1)OC1(CCN(C(=O)Cn3cncn3)CC1)CC2=O
InChIKey: IEEOXNJBQCUTGG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.38, ALogP 1.31, HBA 7, HBD 0, PSA 86.55, QED 0.82
Compound (SMILES): O=C(Cn1cncn1)NC(CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: SLWBWRWMVHTWKB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.27, QED 0.68
Compound (SMILES): CCc1[nH]c2ccc(C(=O)NCC(C)n3cncn3)cc2c1C
InChIKey: ICDVDEZPZPWYMB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 311.39, ALogP 2.62, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(CNC(=O)c1cc2c([nH]c1=O)CCCCC2)n1cncn1
InChIKey: IYOBWGQEUQMLOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.38, ALogP 1.23, HBA 5, HBD 2, PSA 92.67, QED 0.83
Compound (SMILES): Cc1ncc(CNc2ccc(OCC(O)Cn3ccnc3)cc2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: ISCOTYVQFSPPJB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.4, ALogP 2.03, HBA 7, HBD 2, PSA 85.09, QED 0.65
Compound (SMILES): O=C(CCn1ccnc1)NC[C@H]1CC[C@H](c2ncncc2-c2ccccn2)CC1
InChIKey: NUIUXIQHAXKYKU-IYARVYRRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.49, ALogP 3.22, HBA 6, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): O=C(Cn1ccnc1)Nc1ccccc1Oc1ccc(F)cc1
InChIKey: OWNHXOCGGPPIKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.32, ALogP 3.45, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(C(C)NC(=O)c2ccccc2Cn2cncn2)cc1F
InChIKey: YOOVMQVGVMZENR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1C(C)(C)C
InChIKey: CQMOELKVCJWMFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 391.54, ALogP 3.29, HBA 5, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1cncn1CCCn1ccnc1C)OCCCO2.Cl
InChIKey: LIXORPWBFMYEBS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.44, ALogP 3.32, HBA 7, HBD 0, PSA 63.33, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC(Cn3ccnc3)C2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: YDICCJDTZHKFIW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.4, ALogP 0.98, HBA 6, HBD 0, PSA 73.66, QED 0.81
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCOC(Cn3ccnc3)C2)cc1
InChIKey: KBDWYKCKOZCXSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 349.41, ALogP 1.18, HBA 6, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c2ccccc12
InChIKey: XXTLRZDGQVEYRB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.45, ALogP 2.8, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIKey: BBWKNVVAZTWALO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.39, ALogP 1.57, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(C)(C)C
InChIKey: VZUYKEDTLKPMAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.47, ALogP 2.56, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F
InChIKey: XGEQRJGCTFFXTO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.35, ALogP 1.4, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CC(C)(C(=O)Nc1ccccc1Oc1ccc(F)cc1)n1cncn1
InChIKey: YEQUZMWPVMWQKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 340.36, ALogP 3.58, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCOC(Cn2ccnc2)C1
InChIKey: RSOBDIYLGVNOOR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.34, ALogP 1.49, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1CCOC(Cn2ccnc2)C1
InChIKey: CLMYNCAHIHXINI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 329.36, ALogP 1.08, HBA 6, HBD 0, PSA 65.82, QED 0.84
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2NC1=O
InChIKey: FZLIDDHIWVEFTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.43, ALogP 1.36, HBA 6, HBD 2, PSA 102.32, QED 0.75
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: XHQBSWATMHEIGW-LSCFUAHRSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 0.29, HBA 10, HBD 4, PSA 140.57, QED 0.47
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: QBTRCSBBDZVXOJ-LSCFUAHRSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.46, ALogP 0.67, HBA 10, HBD 4, PSA 140.57, QED 0.56
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O
InChIKey: YFNVDWQSHZOXMH-XNIJJKJLSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.4, ALogP -0.32, HBA 11, HBD 4, PSA 153.46, QED 0.44
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NQQHDEILSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NYYOCOOHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RNFGZTCOJKAIRF-OCIMBMBZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JKLOYZCVXRYXFE-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.15, ALogP -1.18, HBA 12, HBD 6, PSA 292.9, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: SMSKYAZAKPGTPK-CFRASDGPSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 767.31, ALogP -4.42, HBA 20, HBD 11, PSA 398.92, QED 0.08
Compound (SMILES): CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NXRKGUXDYPFZFP-PEBGCTIMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.21, ALogP -2.01, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): CC(C)(C)O/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UJSOQUAGCZVHGO-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 555.26, ALogP -1.23, HBA 13, HBD 7, PSA 268.89, QED 0.14
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BQIJGMRNEJCCQG-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.28, ALogP -0.83, HBA 13, HBD 7, PSA 268.89, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WREOTYWODABZMH-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.31, ALogP -0.79, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FAYLMQPZASAIOS-MWQQHZPXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 617.33, ALogP -0.4, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MXJPKELDUVHDEF-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 674.66, ALogP 0.36, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LPAWZUURDSLIOX-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 674.66, ALogP 0.36, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MLJUECQVIKSAQY-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 685.21, ALogP -0.39, HBA 17, HBD 7, PSA 343.04, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3cccc([N+](=O)[O-])c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YQIPYVWBJKTEKU-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 685.21, ALogP -0.39, HBA 17, HBD 7, PSA 343.04, QED 0.08
Compound (SMILES): O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NLYVASMWOWKGJP-LXQIFKJMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 740.24, ALogP -4.47, HBA 20, HBD 11, PSA 407.12, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: IDFAEUCMIWFSPP-SAINOKEESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: FFGRNMSRPPNLMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 439.92, ALogP 3.56, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(ccn3C(=O)c3ccccc3)c2)CC1
InChIKey: HSKURMQCRAGCJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 3.08, HBA 4, HBD 0, PSA 28.48, QED 0.74
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3Cc3ccccc3)c2)CC1
InChIKey: ZFRUBAHDTXBUFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 3.83, HBA 3, HBD 0, PSA 11.41, QED 0.7
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1
InChIKey: IMMOUXZOUPDXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 425.6, ALogP 4.14, HBA 5, HBD 0, PSA 45.55, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1
InChIKey: LKWNMPNQULFQLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic M1 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.41, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(Cl)c3Cl)c2)CC1
InChIKey: VZHQBJGRGJYOBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 452.41, ALogP 4.32, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: GZJJDWANDMGTPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.51, ALogP 4.03, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3O)nc2c1O
InChIKey: QDJILHXEUOUJEX-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.3, ALogP 2.93, HBA 6, HBD 5, PSA 131.11, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: SSJOQOKZSLILFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.54, ALogP 5.04, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C2=O)CC1
InChIKey: BWDRIKYJGWEAGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 690.91, ALogP 4.76, HBA 8, HBD 1, PSA 105.74, QED 0.18
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCC34CCCN3C(=O)N(CCCCN3CCN(c5cccc6ccccc56)CC3)C4=O)cccc12
InChIKey: HNDPSBWXLXUVKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 710.95, ALogP 5.91, HBA 7, HBD 1, PSA 96.51, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C2=O)CC1
InChIKey: AFNGHTWCRNTHHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 732.99, ALogP 5.93, HBA 8, HBD 1, PSA 105.74, QED 0.13
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCC34CCCN3C(=O)N(CCCCN3CCN(c5cccc6ccccc56)CC3)C4=O)cccc12
InChIKey: XULKSGNOZSMMCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 753.03, ALogP 7.08, HBA 7, HBD 1, PSA 96.51, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCNCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C2=O)CC1
InChIKey: AIYJDZKQHORDMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 748.01, ALogP 4.74, HBA 9, HBD 2, PSA 117.77, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C2=O)CC1
InChIKey: ULTXEZOVYZCVSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 776.06, ALogP 5.52, HBA 9, HBD 2, PSA 117.77, QED 0.11
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCN(CCCCN4C(=O)C5CCCN5C4=O)CC3)cccc12
InChIKey: GPIKDAUJGXRSFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.66, ALogP 2.42, HBA 6, HBD 0, PSA 84.48, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c(N3CCN(CCCCN4C(=O)C5CCCN5C4=O)CC3)cccc12
InChIKey: CWMGGYJOBLVFFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 513.66, ALogP 2.42, HBA 6, HBD 0, PSA 84.48, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(N3CCN(CCCCN4C(=O)C5CCCN5C4=O)CC3)cccc2c1
InChIKey: CHKGLXIERQOHSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 513.66, ALogP 2.42, HBA 6, HBD 0, PSA 84.48, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2cccc(N3CCN(CCCCN4C(=O)C5CCCN5C4=O)CC3)c2c1
InChIKey: UHMMBEZGUJTUOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.66, ALogP 2.42, HBA 6, HBD 0, PSA 84.48, QED 0.4
Compound (SMILES): C[C@@H](c1cccc(OC(=O)N(C)[C@@H](C)Cc2ccccc2)c1)N(C)C.Cl
InChIKey: AWAZKCCRSSRICT-QJHJCNPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of purified human plasma BuChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.47, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@H](Cc1ccccc1)NC(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
InChIKey: NYCWANXMIHRYBR-RCPFAERMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of purified human plasma BuChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 326.44, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.87