lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1ccc(-c2ccc(Cn3cc(O)c(=O)c(C(=O)O)c3)cc2)cc1
InChIKey: BVSRVNGDRITWQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 350.37, ALogP 2.43, HBA 5, HBD 3, PSA 105.55, QED 0.66
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3cnc4ccccc4c3)cc2)cc(O)c1=O
InChIKey: PRXAFJDTUUYFSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.38, ALogP 3.52, HBA 5, HBD 2, PSA 92.42, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cc(O)c(=O)c(C(=O)O)c3)cc2)cc1
InChIKey: ITQGYJSLTCSCLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.41, ALogP 1.61, HBA 6, HBD 3, PSA 139.69, QED 0.59
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2)cc(O)c1=O
InChIKey: KTHYNYPGJYPYGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.32, ALogP 2.36, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: RRFOKXAMVNGWCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.28, ALogP 1.92, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): NC(=O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: CFTIDRJQYUHLLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 262.24, ALogP 0.84, HBA 4, HBD 2, PSA 85.32, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: CEIDXZHOHPXUOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.35, ALogP 2.95, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 758.55 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: WTLRWOHEKQGKDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 410.67, ALogP 3.64, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl
InChIKey: MACGYSKOHXSPKV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.77, ALogP 3.59, HBA 5, HBD 4, PSA 110.77, QED 0.5
Compound (SMILES): CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ASZWYQVBOPYKRO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.8, ALogP 3.93, HBA 5, HBD 3, PSA 101.98, QED 0.56
Compound (SMILES): CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: HEAGZUXBQNWWRN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 477.35, ALogP 3.42, HBA 5, HBD 3, PSA 101.98, QED 0.59
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: OHKBOEWLASAFLW-FJWDNACWSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Inhibition of human recombinant FGF2 assessed as reduction in HSPG/FGF2/FGDR interaction by measuring FGF2 mediated A475-CHO-flg-1A-luc cell to CHO-K1 cell adhesion incubated for 2 hrs by luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 5.53, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: OWSBKDHIXQTIHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.45, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: LQYOCIHKLFSDFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 422.48, ALogP 4.63, HBA 6, HBD 2, PSA 101.66, QED 0.21
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: KFXPFEHNLLITLS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.51, ALogP 5.02, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: AIHOFGQUOSFTQA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 450.54, ALogP 5.41, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc(C(O)c2ccccc2)c1
InChIKey: WCVUUPNKFDRFRI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.52, ALogP 4.87, HBA 6, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: MXLBPUFZTKWCKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.48, ALogP 4.19, HBA 6, HBD 3, PSA 121.53, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: FRCXFPIXQDOLCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.51, ALogP 4.58, HBA 6, HBD 3, PSA 121.53, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: VSUZBFWTCWWXDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.53, ALogP 4.97, HBA 6, HBD 3, PSA 121.53, QED 0.16
Compound (SMILES): Cc1noc(C)c1-c1cccc(NC(=O)CCCCCC(=O)NO)c1
InChIKey: AYZFKKHGXUUTCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using of Fluor-de-Lys substrate incubated for 10 mins by fluorimetric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 3, PSA 104.46, QED 0.39
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-ZCNNSNEGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-XUVXKRRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-HSALFYBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: RZJWWNGMYMUPLH-AABGKKOBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 314.47, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-QTJGBDASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-QPTUXGOLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-YFNKSVMNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIKey: ZDHKZYYYAXUGJL-NHTMILBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.53, ALogP 4.04, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIKey: IXTSJHJQHRFZQZ-NXCFDTQHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: XNMKFKNNXSUXRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)ccc(C(CCCCCCCCc2ccc(O)c(O)c2)c2c(O)cccc2O)c1O
InChIKey: WZPJUCRWKNGODO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 700.87, ALogP 9.59, HBA 9, HBD 8, PSA 178.91, QED 0.02
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)ccc(C(CCCCCCCCc2ccc(O)cc2)c2c(O)cccc2O)c1O
InChIKey: XJDOZXYIHKNRKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 684.87, ALogP 9.89, HBA 8, HBD 7, PSA 158.68, QED 0.03
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): Cl.O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1
InChIKey: MVDOGLHVYZGGDC-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1
InChIKey: DKTMTIBMJHBNIX-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cl.O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1
InChIKey: VKYXOAPSILSIOL-XHXSRVRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1I
InChIKey: HZQVRZWDGULYGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1cccc(I)c1
InChIKey: ZKYYRZLLBBKBDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1
InChIKey: ZWLWGYXTOAVBOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of heme catalyzed hydroperoxidase activity of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by TMPD oxidation based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.21, ALogP 3.36, HBA 5, HBD 1, PSA 98.54, QED 0.44
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: GYXMCBREDHDQOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.62, ALogP 4.18, HBA 8, HBD 3, PSA 105.47, QED 0.44
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIKey: ZDGMFWPHMCSWIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.57, ALogP 4.9, HBA 8, HBD 2, PSA 102.67, QED 0.33
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4cccc(F)c4)nc23)ccc1C(=O)NC1CC1
InChIKey: TXGCEDYNBXDZEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 515.59, ALogP 4.71, HBA 8, HBD 3, PSA 105.47, QED 0.31
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4F)nc23)ccc1C(=O)NC1CC1
InChIKey: IYIWFIKOGBBKHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.59, ALogP 4.71, HBA 8, HBD 3, PSA 105.47, QED 0.31
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: RBYBMJQWPIDFRR-BGFZUJJISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3389.78
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LLBLCDJVBVHYMQ-HNOBMSFMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3426.8
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LLBLCDJVBVHYMQ-LZYMJWHJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3426.8
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JTYAPONJBKFTLM-IACZYNGRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JTYAPONJBKFTLM-GKTGISPUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: JGYBYURXXDHNTG-DNRQLTHCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: IYRUJPHACRODJQ-PNUQDUAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3442.88
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: XIWMYTSMJXNDGG-PNUQDUAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3436.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: XIWMYTSMJXNDGG-DGWOXWAHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3436.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JJEJAWLMBHVANV-YFLLNQOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3471.28
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: LQHJLOURXHCSRK-YFLLNQOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3471.28
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ASZIDYXNKKAYAC-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 653.83, ALogP -0.24, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMQDSJQOQLDSQQ-BPXGVECKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 653.83, ALogP -0.29, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DUCKWYWYGJQFPA-FKWFRFQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 667.86, ALogP 0.27, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OQAPMWFSUGSEEU-FKWFRFQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta-type opioid receptor in rat brain membranes incubated for 2 hrs
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 667.86, ALogP -0.04, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: TXOGTKOWCWPPTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.59, ALogP 4.31, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): Cc1cc(C2C=CN=CN2)c(C)s1.Cl
InChIKey: ZOWXAGKEABVIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan o-demethylation by LC-MS/MS analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 192.29, ALogP 2.55, HBA 3, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cccs3)c(=O)oc12
InChIKey: VGSDCEVPGWAXIZ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cccs3)c(=O)oc2c1OC(C)=O
InChIKey: NHWFVDMRQLZZDQ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccsc3)c(=O)oc12
InChIKey: IHEVHQDZYZLBAI-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccsc3)c(=O)oc2c1OC(C)=O
InChIKey: FQGSKTPWBHTQOH-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cc(Br)cs3)c(=O)oc12
InChIKey: QMHMYYLBSQKXCA-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.2, ALogP 4.21, HBA 5, HBD 0, PSA 56.51, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cc(Br)cs3)c(=O)oc2c1OC(C)=O
InChIKey: VWOFSTTXFKJPBL-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.24, ALogP 4.13, HBA 7, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cccs1
InChIKey: YAINDFNMSXHRIY-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cccs1
InChIKey: MKXQMJFSUSXQFH-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccsc1
InChIKey: HIUJMZWLVFIVJW-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccsc1
InChIKey: CEWHBCRJKOTHHH-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cc(Br)cs1
InChIKey: YVWXBLHWDHRVAV-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.17, ALogP 3.99, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cc(Br)cs1
InChIKey: RYADCYDDECPVPB-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.17, ALogP 3.7, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: MDBSJGXOQHYGEI-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ARNJIILWEVFCOO-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: GXZHJSKUOGHRTO-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.54, ALogP 3.84, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UHIDUYIMHIAFLH-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UFQJPMAHMNYIOA-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YAWVNBSVSGFOGD-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IPNCANNCIDZOHY-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 348.49, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: CEOUELPNODHWPJ-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.55, ALogP 4.05, HBA 5, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: KEKBOEROTGNXGK-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XIIIMLKJDCQWEW-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.52, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: MJIJFTHVGZWODF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.57, ALogP 4.14, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: PQXRJZJLERADCX-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 366.48, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YFJBXYWLXWUNPK-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.94, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IVQHLHDDUYVRFY-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.49, ALogP 4.03, HBA 4, HBD 1, PSA 75.48, QED 0.42