lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLCVFPZABWBOOK-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.36, ALogP 3.92, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: UFFHNXJFDUUVLB-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.42, ALogP 4.7, HBA 4, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: QZRBZICRAFMUAQ-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.47, ALogP 5.48, HBA 4, HBD 2, PSA 74.6, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: BLVJLLJNXHHQIN-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 364.53, ALogP 6.26, HBA 4, HBD 2, PSA 74.6, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLGCIQYXKPKVKY-YRNVUSSQSA-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 276.33, ALogP 3.48, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: ADRVEZVEKSCRHP-XGGJEREUSA-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 344.45, ALogP 5.2, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: OWUAHBCSMHXJOY-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 210.23, ALogP 1.67, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: CWJOZEZFYYHTMZ-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 238.28, ALogP 2.45, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HFGJRNGMDLUMHM-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 266.34, ALogP 3.23, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: NQBGPDOWGKWGEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 294.39, ALogP 4.01, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HYBDMAYUNDWCGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 322.45, ALogP 4.79, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: LLHUGCSADCEHKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.53, ALogP 5.96, HBA 4, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WQIANGZKDMBPFV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.55, ALogP 6.35, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIKey: MDUHETMFMHWBIR-XYOKQWHBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.56, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIKey: AUDYECRPXIOJSY-JTCWOHKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.48, ALogP 5.29, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: ARBMMYGNKUVJDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 224.26, ALogP 1.76, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): CCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: BCGGMCFTASOSOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 252.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): CCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: HKKNMPGLOUIVOX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.36, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: BAIUUVYKMZXKHK-AQTBWJFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 3.72, HBA 8, HBD 2, PSA 119.76, QED 0.52
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: SBWKLMAAJCPAQH-ZHZULCJRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 3.83, HBA 8, HBD 2, PSA 119.51, QED 0.49
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HMPQCFVVEJYFHQ-LGMDPLHJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.88, HBA 8, HBD 2, PSA 106.62, QED 0.52
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCc3coc4ccccc4c3=O)cc2)no1
InChIKey: RWIBHZKMPHHIQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.5, HBA 7, HBD 2, PSA 114.44, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)S2)cc1
InChIKey: VLEYYBBOEJLVQV-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 398.78 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.46, ALogP 2.52, HBA 7, HBD 2, PSA 131.83, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: LCQLARXJLORNLV-XDHOZWIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 3.47, HBA 9, HBD 2, PSA 143.62, QED 0.39
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: QPWWWBGKRQPFGQ-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.55, ALogP 4.07, HBA 8, HBD 2, PSA 130.73, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccccc2)cc1
InChIKey: WLFDYQIISKOUGH-STZFKDTASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 8003.15 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.49, ALogP 3.27, HBA 6, HBD 1, PSA 123.04, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4coc5ccccc5c4=O)N=C3c3ccccc3)cc2)no1
InChIKey: YRVLANAPTLVFNH-JLPGSUDCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.57, ALogP 4.72, HBA 8, HBD 1, PSA 135.08, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccc(Cl)cc2)cc1
InChIKey: UCJVQVZTTOQYQU-BKUYFWCQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.94, ALogP 3.93, HBA 6, HBD 1, PSA 123.04, QED 0.42
Compound (SMILES): CC(=O)[C@@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3CCCCO3)C[C@@]21C
InChIKey: RKLIFQJGTGPQMA-KQSFVFRRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/R7 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 0.5 uM incubated for 24 hrs (Rvb = 63.57 uM)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.72, ALogP 5.99, HBA 6, HBD 0, PSA 71.06, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-INIZCTEOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) by high-throughput screening assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: GNIXBCJHUYMUPB-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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 CPM based HTS assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 CPM based HTS assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 CPM based HTS assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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 CPM based HTS assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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 CPM based HTS assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 CPM based HTS assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 CPM based HTS assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 CPM based HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 CPM based HTS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 CPM based HTS assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 CPM based HTS assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 CPM based HTS assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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 CPM based HTS assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 CPM based HTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 CPM based HTS assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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 CPM based HTS assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 CPM based HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 CPM based HTS assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 CPM based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 CPM based HTS assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 CPM based HTS assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 CPM based HTS assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 CPM based HTS assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 CPM based HTS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 CPM based HTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 CPM based HTS assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 CPM based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 CPM based HTS assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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 CPM based HTS assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 CPM based HTS assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 CPM based HTS 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): 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 CPM based HTS assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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 CPM based HTS assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 CPM based HTS assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 CPM based HTS assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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 CPM based HTS assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
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 CPM based HTS assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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] 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 = 31 nM (pChEMBL 7.510000228881836)
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] 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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88