lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: GNIXBCJHUYMUPB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.41, ALogP 2.24, HBA 8, HBD 1, PSA 115.04, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nn(-c3ccccc3)c(=S)s2)c2ccccc21
InChIKey: VBBHQSTUMGFKBN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.54, ALogP 4.54, HBA 7, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CSc1nsc(SC2=CS(=O)(=O)c3ccccc32)n1
InChIKey: KRDIUABWZZNRRA-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.47, ALogP 3.14, HBA 7, HBD 0, PSA 59.92, QED 0.81
Compound (SMILES): Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1
InChIKey: GFGWSDODIBNYJA-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.39, ALogP 3.52, HBA 7, HBD 0, PSA 86.2, QED 0.72
Compound (SMILES): COc1ccc(Cc2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: JJIKZEXOBUFQGZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.45, ALogP 3.55, HBA 7, HBD 0, PSA 82.29, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)C2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: HFUCVFKLJLIAHM-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.39, ALogP 2.55, HBA 4, HBD 0, PSA 68.28, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1
InChIKey: KCIOPHQIUJPTQY-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.4, ALogP 3.52, HBA 8, HBD 0, PSA 116.2, QED 0.49
Compound (SMILES): COc1cc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc(OC)c1OC
InChIKey: FXCNUMSNEBCAOH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.48, ALogP 3.64, HBA 9, HBD 0, PSA 100.75, QED 0.58
Compound (SMILES): O=S1(=O)C=C(Sc2nnnn2-c2ccccc2)c2ccccc21
InChIKey: SZCHWICZALHFML-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.41, ALogP 2.54, HBA 7, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1ncnc2[nH]cnc12
InChIKey: BICNRUFKCWJSQG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.24, ALogP 3.18, HBA 9, HBD 1, PSA 123.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)c2nonc12
InChIKey: ZESNZXCMHFWYKG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.31, ALogP 2.26, HBA 10, HBD 0, PSA 125.66, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])c4nonc34)o2)cc1
InChIKey: ZGPRXGQIZRARBN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.33, ALogP 3.34, HBA 10, HBD 0, PSA 130.21, QED 0.38
Compound (SMILES): Cn1c(Sc2ccc([N+](=O)[O-])c3nonc23)nnc1-c1ccccc1
InChIKey: WRIRFRURXHUQLG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 354.35, ALogP 3.08, HBA 9, HBD 0, PSA 112.77, QED 0.41
Compound (SMILES): O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12
InChIKey: GZMWQFSMHXLJCP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.76, ALogP 2.91, HBA 10, HBD 0, PSA 125.66, QED 0.39
Compound (SMILES): O=[N+]([O-])c1c(SCc2ccccc2)cc(Cl)c2nonc12
InChIKey: IXDDPMJXMCYUBG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.75, ALogP 4.08, HBA 6, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc(Cl)c2)c2nonc12
InChIKey: RWTVQJMHWQOGAT-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.72, ALogP 3.94, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=c1[nH]c(Sc2c([N+](=O)[O-])cc(Br)c3nsnc23)nc2ccccc12
InChIKey: WDLICPWHCJUMNC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.27, ALogP 3.75, HBA 8, HBD 1, PSA 114.67, QED 0.3
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nnc(-c3ccccc3)s2)c2nonc2c1[N+](=O)[O-]
InChIKey: QIUPKIGVOWLWCW-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.51, ALogP 4.17, HBA 12, HBD 1, PSA 146.17, QED 0.16
Compound (SMILES): CN(CCO)c1cc(Sc2nnc(-c3ccccc3)o2)c2nonc2c1[N+](=O)[O-]
InChIKey: JIZUCVIJAVUUQB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.4, ALogP 2.76, HBA 11, HBD 1, PSA 144.45, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)o2)c2nonc12
InChIKey: NGNCQCYADVLMLP-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.31, ALogP 3.33, HBA 9, HBD 0, PSA 120.98, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1nnnn1C1CCCCC1
InChIKey: NGOLLKOPZSGSTR-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.32, ALogP 4, HBA 10, HBD 0, PSA 112.52, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2nonc2c1Sc1nc2ccccc2[nH]1
InChIKey: YKPZNNMMQFVGPU-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.3, ALogP 3.16, HBA 7, HBD 1, PSA 110.74, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc[nH]2)c2nsnc12
InChIKey: AGRACJCGINNTSH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.29, ALogP 1.87, HBA 8, HBD 1, PSA 110.49, QED 0.58
Compound (SMILES): O=[N+]([O-])c1c(Sc2ncnc3[nH]cnc23)cc(Cl)c2nsnc12
InChIKey: VHCUAJHGLOQJRH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 365.79, ALogP 3.07, HBA 9, HBD 1, PSA 123.38, QED 0.33
Compound (SMILES): Cn1c(CN2CCOCC2)nnc1Sc1ccc([N+](=O)[O-])c2nonc12
InChIKey: ICEIHLFZLLLBDZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.39, ALogP 1.24, HBA 11, HBD 0, PSA 125.24, QED 0.47
Compound (SMILES): Nc1ncnc2[nH]c(Sc3c([N+](=O)[O-])cc(Br)c4nsnc34)nc12
InChIKey: GPWGAAGSSUVVQS-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.25, ALogP 2.76, HBA 10, HBD 2, PSA 149.4, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])c4nonc34)[nH]2)cc1
InChIKey: PCWFBYZSVPOWJD-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 370.35, ALogP 3.08, HBA 9, HBD 1, PSA 132.86, QED 0.42
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-]
InChIKey: CIUSRIOTKZDKMS-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.37, ALogP 3.13, HBA 3, HBD 1, PSA 28.8, QED 0.74
Compound (SMILES): [Cl-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: QSBIVRQSYLFXDK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.46, ALogP 4.89, HBA 3, HBD 1, PSA 28.8, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccccc3)s2)cc1.[Cl-]
InChIKey: FKRBCLRMENRQGA-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.52, ALogP 5.21, HBA 4, HBD 1, PSA 38.03, QED 0.46
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2-c2ccccc2)cc1
InChIKey: LNHSSIDHHQSGLL-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.53, ALogP 6.56, HBA 3, HBD 0, PSA 20.01, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)cc3)[n+](CS(=O)(=O)c3ccc(C)cc3)s2)cc1.O=S(=O)([O-])O
InChIKey: VNTHWVDKRDYEOM-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.61, ALogP 4.6, HBA 7, HBD 1, PSA 81.4, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1.[Cl-]
InChIKey: VWFZLCPYUKOIQO-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 498.65, ALogP 6.31, HBA 5, HBD 0, PSA 54.15, QED 0.25
Compound (SMILES): O=S(=O)(C[n+]1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccccc1)c1ccccc1.[Br-]
InChIKey: UXFJWOGRGQQBRF-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 484.63, ALogP 6, HBA 5, HBD 0, PSA 54.15, QED 0.27
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: FJTYTTLQZUDUBI-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.56, ALogP 6.62, HBA 3, HBD 0, PSA 20.01, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1.[Cl-]
InChIKey: MRVZJSPJYPMLCW-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.56, ALogP 4.58, HBA 5, HBD 1, PSA 62.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GSYDPQVTFPHLGU-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 498.65, ALogP 6.31, HBA 5, HBD 0, PSA 54.15, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)C[n+]2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)cc1.[Br-]
InChIKey: GBFBVQMZKPPZHO-UHFFFAOYSA-M
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 498.65, ALogP 6.31, HBA 5, HBD 0, PSA 54.15, QED 0.25
Compound (SMILES): O=S(=O)(C[n+]1sc(Nc2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2c1.[Br-]
InChIKey: ADLBPXYIYVUVBI-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 458.59, ALogP 5.43, HBA 5, HBD 1, PSA 62.94, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: WECFYLTWKHHBTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.47, ALogP 4.88, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: IPVKEGILLRDHRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.5, ALogP 5.27, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: OEEMQAJMAFWLIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.53, ALogP 5.66, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: PTLFMJIEUCESBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 378.55, ALogP 6.05, HBA 4, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AKNPAZKGOWWPLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.58, ALogP 6.44, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): COC1=CC(=O)C(OC)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIKey: XBUWLUAEMXJNFP-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.39, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC1=CC(=O)C(OC)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIKey: MJCZYJAPBSHQDW-OUBUNXTGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.51, ALogP 5.38, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: CRJLFVRSAGWMOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 224.26, ALogP 1.76, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: UKJFNQIKAIUAIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 252.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: OWVHSBAUOYEPIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 280.36, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: CPFJVTBKWXMGTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: OBFXVBBOMIJYPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: ROJYDZSFBXLWIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.47, ALogP 4.88, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: KQGIRFCMSFIIJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.5, ALogP 5.27, HBA 4, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: NPHSMQOBCGRVGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.53, ALogP 5.66, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: GSQMCXVBYAMKGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.55, ALogP 6.05, HBA 4, HBD 0, PSA 52.6, QED 0.19
Compound (SMILES): COC1=CC(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1OC
InChIKey: HTJGODRIWLDNFU-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.39, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): COC1=CC(=O)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1OC
InChIKey: FCOJGSRVKDNHCF-OUBUNXTGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.51, ALogP 5.38, HBA 4, HBD 0, PSA 52.6, QED 0.29
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-LIOBNPLQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-LDXVYITESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-LIOBNPLQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate addition measured for 12 mins by amplex red staining-based fluorescence assay
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-LDXVYITESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-CTHHTMFSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-CTHHTMFSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate addition measured for 12 mins by amplex red staining-based fluorescence assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)COc2cc(O)ccc21
InChIKey: FXOCHMBJFMOLDJ-QTCZRQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.48, ALogP 4.31, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)COc2cc(O)ccc21
InChIKey: ZTVHBIZRUJWWPP-IWSIBTJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.43, ALogP 2.76, HBA 6, HBD 1, PSA 68.23, QED 0.8
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)COc2cc(O)ccc21
InChIKey: DWSXNXIDBLMIKT-LSJACRKWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.46, ALogP 3.92, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: WJFHMRFVZKTMKK-QTNJPTFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: CIKJOHHHGOFZTL-QTCZRQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.48, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: YARWCXUUBPRZGZ-LSJACRKWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.46, ALogP 3.06, HBA 6, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCC3)cc1)C2=O.Cl
InChIKey: MGTCBKLQNIGEOG-QTCZRQAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.48, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: YNGVFWOTLAPAHB-QTNJPTFUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: BQLDQKGIERTOTP-QTNJPTFUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 28720 nM (pChEMBL 4.539999961853027)
Descriptors: MW 423.51, ALogP 3.85, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: PBXYJPSTGCUORD-QTCZRQAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 409.48, ALogP 3.46, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: MIFRTSUAZVHAJD-DIRYEVLESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.54, ALogP 5, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: KMOHLABVNPEDLD-NDUABGMUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 83720 nM (pChEMBL 4.079999923706055)
Descriptors: MW 471.55, ALogP 4.64, HBA 6, HBD 0, PSA 57.23, QED 0.45
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: JRTUNXIDUZJVKD-LUINMZRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 469.58, ALogP 5.79, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: UUPYVJMEEFUMAD-LUINMZRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 469.58, ALogP 5.79, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: SRJMIUVQOJNCSW-ZFUDNRMFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 483.61, ALogP 6.18, HBA 5, HBD 0, PSA 48, QED 0.27
Compound (SMILES): O=S(=O)(C[n+]1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1.[Cl-]
InChIKey: CCJSGFTXVYBBAU-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.42, ALogP 5.58, HBA 5, HBD 1, PSA 62.94, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccc([N+](=O)[O-])cc3)s2)cc1.[Br-]
InChIKey: VSJPQHXYFSCTBV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 447.54, ALogP 5.5, HBA 6, HBD 1, PSA 81.17, QED 0.22
Compound (SMILES): [Br-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JWRZXWGNTRLHKL-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.46, ALogP 4.89, HBA 3, HBD 1, PSA 28.8, QED 0.52
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.28, ALogP 3.63, HBA 7, HBD 1, PSA 96.53, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1
InChIKey: RXNZZGHMDZMJRB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.87, ALogP 3.56, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3)[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: FFOQLSDMDKSOHE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.5, ALogP 4.69, HBA 6, HBD 1, PSA 88.18, QED 0.44