lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: YGKMNXJMNMMORF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1onc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: COGXANVMWYYUMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.8, ALogP 4.9, HBA 4, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): CCc1noc(CC)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
InChIKey: CKQYQLKQWQCCMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 3438 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.83, ALogP 5.16, HBA 4, HBD 1, PSA 63.94, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)n[nH]c1C)[nH]c1ccnc(Cl)c12
InChIKey: QGSWOCCDAUKNAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.79, ALogP 4.39, HBA 3, HBD 2, PSA 66.59, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
InChIKey: LVQHGMXOYRNRQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 5452 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.81, ALogP 4.4, HBA 4, HBD 1, PSA 55.73, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c12
InChIKey: ZBKQIKDKLUJFMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.43, ALogP 5.27, HBA 6, HBD 1, PSA 89.97, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c12
InChIKey: VVRZMYLMDPVHTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 5, HBA 5, HBD 2, PSA 92.62, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c12
InChIKey: XJIIOIPLGWEZJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F) was synthesized based on a known small-molecule BET bromodomain inhibitor. Kd values of BRD-1F to these three proteins were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Corning 384 well flat bottom black plates (Corning Life Science). Serial dilutions of testing protein were mixed with BRD-1F to a final volume of 80 μl in the assay buffer (100 mM potassium phosphate, pH 7.5, 100 μg/ml bovine γ-globulin, 0.02% sodium azide, Invitrogen, with 0.01% Triton X-100 and 2.5% Ethylene Glycol). Final BRD-1F concentration was 5 nM. Plates were incubated at room temperature for 1-2 hours with gentle shaking to assure equilibrium. The polarization values in millipolarization units (mP) were measured at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Equilibrium dissociation constants (Kd) were then calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 5.0 software (Graphpad Software, San Diego, Calif.).
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(C)c3C)c12
InChIKey: SDJOVLUEILKTJF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 401.47, ALogP 5.01, HBA 6, HBD 1, PSA 81.76, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
InChIKey: KBURYWYOIOYLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.54, ALogP 6.47, HBA 6, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: XOEVAYXDSJABMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.5, ALogP 5.51, HBA 5, HBD 2, PSA 92.62, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): CCc1[nH]nc(-c2ccccc2)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: HSYFXAZMBHUTJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.54, ALogP 6.62, HBA 5, HBD 2, PSA 92.62, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3c(OC)cccc3OC)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: ZWWKQQNPRMZWPK-DPTDKKPSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 698.84, ALogP 4.49, HBA 10, HBD 2, PSA 142.09, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cccc(OC)c3)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: PBBYUPMNWXOFEB-GYLADCCPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 668.81, ALogP 4.48, HBA 9, HBD 2, PSA 132.86, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(C)cc(C)c3)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: AKUHDMJRLNNWCE-PYWJFMQWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 666.84, ALogP 5.09, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: FPZLJQQCMTWZII-PYWJFMQWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 698.84, ALogP 4.49, HBA 10, HBD 2, PSA 142.09, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(C)cc(C)c3)c2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: KNMKVGRXLJTITF-FLPLPDKSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 624.8, ALogP 5.11, HBA 7, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cccc(OC)c3)c2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: CWARYIKSPWWUJT-RUHGTMQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 626.77, ALogP 4.5, HBA 8, HBD 2, PSA 123.63, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: FQXDNLSSJYBPNX-KXLBIAJQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 656.8, ALogP 4.51, HBA 9, HBD 2, PSA 132.86, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(C)cc(C)c3)c2)NC(=O)OC(C)(C)C)cc1
InChIKey: YEZWBCLWMLNNRU-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 610.82, ALogP 6.12, HBA 6, HBD 2, PSA 105.17, QED 0.26
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: MARJTHQRTDYWGB-HPIYHLJDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.Cl
InChIKey: ZZFWSQSQNZHVSP-TWPACSSBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone substrate incubated for 30 mins by LC-MS/MS method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: HJKPERKIVGFRRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.26
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: PGLPKZNOTXSODX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: VVXREPJRHYMKAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 519.59, ALogP 5.4, HBA 8, HBD 0, PSA 79.6, QED 0.23
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: LHGFBGVOLWJYNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PIWGCLAVDQQKGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 544.65, ALogP 5.07, HBA 8, HBD 0, PSA 73.61, QED 0.24
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: ZYKCWPVQRITLOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 468.55, ALogP 3.5, HBA 8, HBD 0, PSA 73.61, QED 0.44
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: OJHNAGYEVNHLIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: LBEVTNNIHCJLJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 517.62, ALogP 6.17, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: DJLLGHHQTWRGFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: UZWFCPNNTSFTBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 547.65, ALogP 6.18, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: LNASBBXMSDPABY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.68, ALogP 5.46, HBA 8, HBD 0, PSA 73.61, QED 0.21
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CCULXJMXMCIDIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.58, ALogP 3.89, HBA 8, HBD 0, PSA 73.61, QED 0.4
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: DZMRMIOJIWWZHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 531.65, ALogP 6.56, HBA 7, HBD 0, PSA 70.37, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: FSJJWJHXXNEXEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.68, ALogP 6.95, HBA 7, HBD 0, PSA 70.37, QED 0.15
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: FJCJWXPTKNWOSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 561.68, ALogP 6.57, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: BAAFVMSZJXOGGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 575.7, ALogP 6.96, HBA 8, HBD 0, PSA 79.6, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: WTRZMFFNXUJKHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 586.73, ALogP 6.24, HBA 8, HBD 0, PSA 73.61, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: PNNFMBPNANXPPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 31070 nM (pChEMBL 4.510000228881836)
Descriptors: MW 505.57, ALogP 5.09, HBA 8, HBD 1, PSA 90.6, QED 0.28
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: TUCZTPCHFSWZTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: JGPRYZHRUVQQMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: QBYCNPOCPXMJCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.62, ALogP 5.87, HBA 8, HBD 1, PSA 90.6, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: KBUGIWBZWDDJOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 547.65, ALogP 6.26, HBA 8, HBD 1, PSA 90.6, QED 0.19
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: WXZMHKXBHLIMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 561.68, ALogP 6.65, HBA 8, HBD 1, PSA 90.6, QED 0.16
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: XSWJWLGNXSRCAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 35670 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.54, ALogP 5, HBA 7, HBD 0, PSA 70.37, QED 0.32
Compound (SMILES): CCN(CCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: OHGWMLJFXAGRBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.28
Compound (SMILES): COc1ccccc1CN(C)CCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: VVQLRZSFUITXQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.57, ALogP 5.01, HBA 8, HBD 0, PSA 79.6, QED 0.28
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: FEXBRTPFMDQSTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.62, ALogP 4.68, HBA 8, HBD 0, PSA 73.61, QED 0.29
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: UBGAHNJBARNOLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 22470 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.52, ALogP 3.11, HBA 8, HBD 0, PSA 73.61, QED 0.51
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: BTHVUYGBJMVYRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.26
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: KGBVQUBFOMCPNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: VAQPEVVEBZZHNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.59, ALogP 5.4, HBA 8, HBD 0, PSA 79.6, QED 0.23
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: QPBMWAWFSURVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: GAWXAFIVBQBBPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.65, ALogP 5.07, HBA 8, HBD 0, PSA 73.61, QED 0.24
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: MEAZYYKZMOCCBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 35170 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.55, ALogP 3.5, HBA 8, HBD 0, PSA 73.61, QED 0.44
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: YKTNUNROYNPDRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: CFOIFFPFAAKXIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 517.62, ALogP 6.17, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: GDYOTQGQDLNPGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: DNPXQEQJXMUBMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.65, ALogP 6.18, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: CXVAQFBJLQUWQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 25270 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.68, ALogP 5.46, HBA 8, HBD 0, PSA 73.61, QED 0.21
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: VOSOJIJNKNNMAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 482.58, ALogP 3.89, HBA 8, HBD 0, PSA 73.61, QED 0.4
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: VUHPTSJKLJDGGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 531.65, ALogP 6.56, HBA 7, HBD 0, PSA 70.37, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: IISBJVRBKISFCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 545.68, ALogP 6.95, HBA 7, HBD 0, PSA 70.37, QED 0.15
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: NJMHGTWUMGDPBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.68, ALogP 6.57, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: LJSZZRNHEBXEOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.7, ALogP 6.96, HBA 8, HBD 0, PSA 79.6, QED 0.13
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: SIMKSJKAOPAQBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 586.73, ALogP 6.24, HBA 8, HBD 0, PSA 73.61, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: VZMFKDNJVVZKID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 28570 nM (pChEMBL 4.539999961853027)
Descriptors: MW 505.57, ALogP 5.09, HBA 8, HBD 1, PSA 90.6, QED 0.28
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: ZTXCLPTZXVJBFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: VDWJWMFMUHNIFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 31030 nM (pChEMBL 4.510000228881836)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: VGIJJBUGMBCAJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.62, ALogP 5.87, HBA 8, HBD 1, PSA 90.6, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1
InChIKey: YZQTYOSPSMIVKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 547.65, ALogP 6.26, HBA 8, HBD 1, PSA 90.6, QED 0.19
Compound (SMILES): CCN(CCCCCCOc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: YJRNMQLYGRHJSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 561.68, ALogP 6.65, HBA 8, HBD 1, PSA 90.6, QED 0.16
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)c1
InChIKey: RNCDXUWRSOYPPS-USHMODERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)c1
InChIKey: NNBCWTGHLOCLJZ-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)c1
InChIKey: IHUXBTPTPDXDMS-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: SEMPYBYEGODUIH-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)c1
InChIKey: GHIJXLVCDAEAPH-USHMODERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2nc(-c3ccccn3)no2)C(=O)N1
InChIKey: VEVDSJNRSJPWSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 406.4, ALogP 1.55, HBA 7, HBD 2, PSA 130.32, QED 0.63
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIKey: OWLIGWULYLQYLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.42, ALogP 2.25, HBA 5, HBD 2, PSA 96.33, QED 0.7
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: HHQJCXWKFODTFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.27, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1
InChIKey: RWQZTEJSVHLLQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.27, ALogP 2.87, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: DITDXEHAIUQRTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.82, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccccc2)C(=O)N1
InChIKey: RRCDYTXZDQEOJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.38, ALogP 2.11, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIKey: QHQRCTYUCMRVCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of hexa-histidine tagged recombinant tankyrase 1 biotinylated catalytic domain (amino acids 1106 to 1325) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.44, ALogP 2.59, HBA 5, HBD 1, PSA 87.54, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)c1
InChIKey: AIBRPULOBGQCAB-MIXAMLLLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4cccc(OC)c4)C3=O)cc2)cc1
InChIKey: ZPABCJASAJESQT-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)c1
InChIKey: BJNJWWZVYQINAM-VEILYXNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)c1
InChIKey: GOYVTJDORDNFQM-QRQIAZFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)c1
InChIKey: UUCFLLIALOFCDH-VEILYXNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIKey: NCSHXALTUCLOHT-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.56, ALogP 5.55, HBA 5, HBD 1, PSA 80.23, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)N=C2c2ccccc2)cc1
InChIKey: VSVKHFWIYYHCFM-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3