lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KTNCCROPHUIBHH-DYFWBJGBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 423.56, ALogP 5.71, HBA 4, HBD 2, PSA 98.45, QED 0.36
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CC#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GLVPPVKRJRPLAK-IWNUDGPCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 421.58, ALogP 5.56, HBA 4, HBD 2, PSA 73.48, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VMFGSNGSDBUNLT-CVTFBFMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 4.6, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JGIIYHSPDBHDIX-MGLSJTDTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.65, ALogP 5.75, HBA 5, HBD 2, PSA 62.05, QED 0.45
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: NVPHKWABHSTCKM-CVTFBFMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.58, ALogP 5.96, HBA 4, HBD 2, PSA 98.45, QED 0.35
Compound (SMILES): O=C1NCCc2ccc(Cl)cc21
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: SXHSRMMHMDZHGC-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 in presence of arachidonic acid 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 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 74.6, QED 0.67
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 in presence of arachidonic acid 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 in presence of arachidonic acid 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 in presence of arachidonic acid 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 in presence of arachidonic acid 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 in presence of arachidonic acid 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 in presence of arachidonic acid 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: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid 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 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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 23.84 nM (pChEMBL 7.619999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 37.62 nM (pChEMBL 7.420000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 19.91 nM (pChEMBL 7.699999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 32.09 nM (pChEMBL 7.489999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 14.26 nM (pChEMBL 7.849999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 24.74 nM (pChEMBL 7.610000133514404)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 25.58 nM (pChEMBL 7.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 23.04 nM (pChEMBL 7.639999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 25.24 nM (pChEMBL 7.599999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 18.39 nM (pChEMBL 7.739999771118164)
Descriptors: MW 505.94, ALogP 3.93, HBA 6, HBD 1, PSA 123.04, QED 0.42
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 Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
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 GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.41, ALogP 2.24, HBA 8, HBD 1, PSA 115.04, QED 0.73
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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using 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 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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.24, ALogP 3.18, HBA 9, HBD 1, PSA 123.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12
InChIKey: GZMWQFSMHXLJCP-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.76, ALogP 2.91, HBA 10, HBD 0, PSA 125.66, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc(Cl)c2)c2nonc12
InChIKey: RWTVQJMHWQOGAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 307.72, ALogP 3.94, HBA 6, HBD 0, PSA 82.06, QED 0.54
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 [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.37, ALogP 3.13, HBA 3, HBD 1, PSA 28.8, QED 0.74
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 in presence of arachidonic acid 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 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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 in presence of arachidonic acid 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 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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 in presence of arachidonic acid 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 in presence of arachidonic acid 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 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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: 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 = 19 nM (pChEMBL 7.71999979019165)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 10890 nM (pChEMBL 4.960000038146973)
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: 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 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: YNGVFWOTLAPAHB-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 Lineweaver-Burk plot
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.87, ALogP 3.56, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIKey: XRYMPEYWZQAWLC-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.43, ALogP 3, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: GRISDDUMMRDKDQ-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.38, ALogP 4.68, HBA 5, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: PERAWXIKWPTRLN-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.69, ALogP 4.76, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1
InChIKey: YGIABALXNBVHBX-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using 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 402.45, ALogP 4.04, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): CCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NITVPENKHZAVKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 1.56, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CC(C)CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZLLABWWTTXZLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 1.71, HBA 7, HBD 0, PSA 65.06, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human HT-29 cells assessed as reduction in aldefluor positive cells up to 30 uM incubated for 30 mins by aldefluor assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KNGJUWNLZZBXNG-ZDUSSCGKSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.33, ALogP 1.18, HBA 5, HBD 5, PSA 138.67, QED 0.53
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)OC)ccc1N
InChIKey: QZUDGESOEVDJPR-NSHDSACASA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 279.34, ALogP 1.51, HBA 5, HBD 3, PSA 107.44, QED 0.54
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
InChIKey: MRRGURMAMRJVTJ-PMACEKPBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 471.56, ALogP 1.27, HBA 8, HBD 6, PSA 182.79, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: OOGZWXQNBBIFCX-SVBPBHIXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 561.68, ALogP 3.15, HBA 8, HBD 5, PSA 171.79, QED 0.11
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)O)ccc1N
InChIKey: QLZROVORQJBNKS-GJZGRUSLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.49, ALogP 0.89, HBA 6, HBD 6, PSA 173.56, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)OC)ccc1N
InChIKey: JVBSUICWFWXURK-HOTGVXAUSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 1.13, HBA 7, HBD 5, PSA 162.56, QED 0.2
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)[C@@H](C)O
InChIKey: GOUYQAPKPTXGQY-VOZBZGINSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 0.14, HBA 8, HBD 6, PSA 177, QED 0.25
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIKey: YYJRSQYLLCSWEQ-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.39, ALogP 3.25, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: FTUBSYAHZIJVKZ-JCMHNJIXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: VYGBDEJXWHUVKT-YVLHZVERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.81