lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c(CN3CCCCC3)nccc12
InChIKey: QSHPONUKUGDVKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.3, ALogP 1.3, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccc4)CC3)nccc12
InChIKey: RLKIMBNWOBEMJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 321.38, ALogP 1.64, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccn4)CC3)nccc12
InChIKey: OZSPRKVPRFIHQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 322.37, ALogP 1.04, HBA 6, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCO)cn3)nccc12
InChIKey: GSQZSUZKJWHBOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 257.25, ALogP 0.04, HBA 6, HBD 2, PSA 96.69, QED 0.69
Compound (SMILES): CN(C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1
InChIKey: XMPNGNYDXRKBIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.32, ALogP 0.61, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCC4)cn3)nccc12
InChIKey: YGOIGEVVZIZMBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.36, ALogP 1.14, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCCC4)cn3)nccc12
InChIKey: SSZGYIZGRDDQEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.39, ALogP 1.53, HBA 6, HBD 1, PSA 79.7, QED 0.79
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
InChIKey: NLGUSOLKPNWPKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 378.41, ALogP 2.32, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(Cl)c(Cl)c1
InChIKey: TWKOGDIJEBKSKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.31, ALogP 3.49, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: FGIPAHGTFZFKQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.51, ALogP 1.58, HBA 8, HBD 1, PSA 113.84, QED 0.47
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: UAKCGLKAUUAKCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.43, ALogP 2.05, HBA 7, HBD 1, PSA 103.49, QED 0.54
Compound (SMILES): CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: INPKYGJHWGXUDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.46, ALogP 2.44, HBA 7, HBD 1, PSA 103.49, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: MIHKHZZRKYZHJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.96, ALogP 3.65, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccccc5)CC4)cn3)nccc12
InChIKey: FBNVHXXPQQVJCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.51, ALogP 3, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: AIEULFAFWDPGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.5, ALogP 3.14, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)nccc12
InChIKey: RZAREOJWVVYJGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)c(Cl)c5)CC4)cn3)nccc12
InChIKey: DDRYBCASNXOENV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.4, ALogP 4.31, HBA 6, HBD 1, PSA 79.7, QED 0.44
Compound (SMILES): COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: LHYVGHNYNLLNOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.54, ALogP 3.01, HBA 7, HBD 1, PSA 88.93, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc6c(c5)OCO6)CC4)cn3)nccc12
InChIKey: UZFOOEZHJLPYBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.52, ALogP 2.73, HBA 8, HBD 1, PSA 98.16, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5cccnc5)CC4)cn3)nccc12
InChIKey: KWVQXVRPRJIRSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.5, ALogP 2.4, HBA 7, HBD 1, PSA 92.59, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12
InChIKey: FWXNBMPVCHFMRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.52, ALogP 2.26, HBA 9, HBD 1, PSA 118.62, QED 0.46
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: SQDIBEJSOSAPGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: DUTYNXONGTVYED-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: XAXOYJMMDIYHQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PYCMTRKHMLZMCZ-IYFAHJLCSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.8, ALogP 9.12, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: VEDMWPYTXDSWTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.58, ALogP 2.33, HBA 8, HBD 1, PSA 113.84, QED 0.45
Compound (SMILES): N#Cc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: RNTSNXOXDNEYJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.5, ALogP 2.8, HBA 7, HBD 1, PSA 103.49, QED 0.53
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5Cl)CC4)cn3)nccc12
InChIKey: QDNXWZJEOBANTA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5)CC4)cn3)nccc12
InChIKey: VIUFHKFDQXQPJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.49, ALogP 2.93, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccncc5)CC4)cn3)nccc12
InChIKey: JOPSCFKAECJOQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.47, ALogP 2.32, HBA 7, HBD 1, PSA 92.59, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIKey: XIVQRYFYMNIDET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.52, ALogP 2.99, HBA 7, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
InChIKey: RLRGPZGIQMEBLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.38, ALogP 4.23, HBA 6, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
InChIKey: LDSDVQOOEYCWQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12
InChIKey: BUTZNIHTVCLMKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5F)CC4)cn3)nccc12
InChIKey: XWSGXVMUELGWLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: ZBLHURFMYIWFIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.48, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: FLWYUGQMDDTDDS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.31, ALogP 2.74, HBA 3, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: MPQSISPRVFNNSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 270.29, ALogP 2.35, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: BFYFJTWJGYZODA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 256.26, ALogP 1.96, HBA 3, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): O=C(Nc1cnccc1C(=O)O)c1ccccc1
InChIKey: NBRGBJYDSHESTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCCc1ccccc1
InChIKey: RNUGCABFGYLHIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.28, ALogP 2.43, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCCCc1ccccc1
InChIKey: LQGWFLJVCWZHTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.3, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(O)c1ccncc1NCCCCc1ccccc1
InChIKey: MJDVTQJBSGZOIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.33, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCCNc1cnccc1C(=O)O
InChIKey: CPTXSWXFFNVOJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 180.21, ALogP 1.6, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCCCNc1cnccc1C(=O)O
InChIKey: GPSFPCCLCNKFKA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.23, ALogP 1.99, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)CNc1cnccc1C(=O)O
InChIKey: GTCPISFBZQAORP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 194.23, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): NCCNc1cnccc1C(=O)O
InChIKey: OGYONPIQZMICBK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 181.19, ALogP 0.15, HBA 4, HBD 3, PSA 88.24, QED 0.61
Compound (SMILES): NCCCNc1cnccc1C(=O)O
InChIKey: HTUHSSXMDSGRQH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.22, ALogP 0.54, HBA 4, HBD 3, PSA 88.24, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CNc2cnccc2C(=O)O)c1
InChIKey: SHPWWCBOQVRBIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.3, ALogP 3.01, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1cccc(CNc2cnccc2C(=O)O)c1C
InChIKey: OHOOWABFNJIGRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.3, ALogP 3.01, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(O)c1ccncc1NCc1cccc(-c2ccccc2)c1
InChIKey: ILCCZYRMKZNNSG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 4.06, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCCC1
InChIKey: VIFRHFOWDZTTMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.3, ALogP 2.77, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCC1
InChIKey: ITKDCQFYWRMABF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.27, ALogP 2.38, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): O=C(O)c1ccncc1NCC1CC1
InChIKey: KSBDUYJBMHLFMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 192.22, ALogP 1.6, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(O)c1ccncc1NCc1cccs1
InChIKey: OWXQOOHJEULHGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.28, ALogP 2.45, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(O)c1ccncc1NCc1ccsc1
InChIKey: QKTIJBXMFBUINL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.28, ALogP 2.45, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(O)c1ccncc1NCc1ccco1
InChIKey: ZNWWSWJQMFNZDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) measured by RapidFire mass spectrometry (RFMS)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): O=C(O)c1ccncc1NCc1cscn1
InChIKey: PQUWXOGWGNTLLP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.27, ALogP 1.85, HBA 5, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): O=C(O)c1ccncc1NCc1ccn[nH]1
InChIKey: JBRMNQGTCSOOQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.22, ALogP 1.11, HBA 4, HBD 3, PSA 90.9, QED 0.71
Compound (SMILES): Cc1ccc(CNc2cnccc2C(=O)O)s1
InChIKey: RFUZGPWCXINBNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): Cc1csc(CNc2cnccc2C(=O)O)c1
InChIKey: CXLKBDJGFBROEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): Cc1ccsc1CNc1cnccc1C(=O)O
InChIKey: IDVBVEOFBRZZEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(O)c1ccncc1NCc1cc2ccccc2s1
InChIKey: QJRHVJKUHPDCIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.34, ALogP 3.61, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CC(Nc1cnccc1C(=O)O)c1ccccc1
InChIKey: DBUOVCYDSFDLKB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells assessed as level of H3K9Me3 demethylation incubated overnight by Hoechst 33342/HaloTag/ Alexa Fluor 647 staining-based image analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.28, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(O)c1cccnc1NCc1ccco1
InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1ncccc1C(=O)O
InChIKey: GIDVSGXIJGUURN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: UXTCVRSNFHPCCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: In Vitro Human FAAH Fluorescent Assay: Human recombinant FAAH was obtained from a HEK-293 FAAH-1 overexpressing stable cell line. Cells were grown in DMEM medium containing 10% FBS, 1% pen/strep, 1% glutamine and 500 μg/mL G418. To obtain membrane preparation cells were scraped off with cold phosphate-buffered saline (PBS) and collected by centrifugation (500×g, 10 minutes, 4° C.); the cell pellet was re-suspended in 20 mM Tris-HCl pH 7.4, 0.32 M sucrose, disrupted by sonication (10 pulses, 5 times) and centrifuged (800×g, 15 minutes, 4° C.); the collected supernatant was centrifuged at 105,000×g for 1 h at 4° C. and the pellet was re-suspended in PBS.The fluorescent assay to measure FAAH activity was performed in 96 wells black plates: 2.5 μg of human FAAH-1 membrane preparation were pre-incubated for 50 minutes at 37° C., in 180 μL of assay buffer (50 mM TrisHCl pH 7.4, 0.05% Fatty acid-free BSA) with 10 μL of inhibitor or 10 μL DMSO to measure FAAH total activity. The background (no activity) samples were prepared using 180 μL of assay buffer without human FAAH-1 and 10 μL of DMSO. The reaction was then started by the addition of 10 μL of substrate (AMC arachidonyl amide, N. 10005098, Cayman Chemical) dissolved in ethanol and used at a final concentration of 2 μM. The reaction was carried out for 30 minutes at 37° C. and fluorescence was measured with a Tecan Infinite M200 nanoquant plate reader (excitation wavelength 350 nm/emission wavelength 460 nm).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.51, ALogP 6.13, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c(F)c1
InChIKey: QXIPKWFFLGCPEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.44, ALogP 5.1, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NC3CCCC3)c2)c(F)c1
InChIKey: PWCYDILYVCDGCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.41, ALogP 4.71, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NC3CCC3)c2)c(F)c1
InChIKey: NILOYMWQFCYHHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.38, ALogP 4.32, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NC3CC3)c2)c(F)c1
InChIKey: PHMCNCJVXQUZJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.35, ALogP 3.93, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCC3CCCCC3)c2)c(F)c1
InChIKey: POKUGOBRBBWQSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.46, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCC3CCCCC3)c2)c(F)c1
InChIKey: HVZWYUCURZIENB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.49, ALogP 5.74, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC(C)NC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: DFNSETCSVKRRDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.37, ALogP 4.18, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(C)CNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: QZDOJQZQXSELTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.4, ALogP 4.43, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)Nc3ccccc3)c2)c(F)c1
InChIKey: YTGFYNXDNGRMJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.39, ALogP 5.29, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCc3ccccc3)c2)c(F)c1
InChIKey: PMXNCJIHYZGPJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.41, ALogP 4.97, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCc3ccccc3)c2)c(F)c1
InChIKey: GGTYUDFGNUVYIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.44, ALogP 5.01, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCc3ccccc3)c2)c(F)c1
InChIKey: ANMVAMOFGILDKL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.47, ALogP 5.4, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c(F)c1
InChIKey: SBXZYHODMFKLOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.5, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: ZEULTTXWDCGGSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.34, ALogP 3.79, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): CCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: LNVVEUKUZOFIBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.37, ALogP 4.18, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: QRJLAXYGBNEKPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.4, ALogP 4.57, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): CCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: ZTUDKEZTBWCJFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.42, ALogP 4.96, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: OXPBQFRXFBRBJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.48, ALogP 5.74, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCCCCNC(=O)Oc1ccccc1-c1ccc(C(C)C(=O)O)cc1F
InChIKey: JQZDNEVRMGNXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1
InChIKey: YCFFSPSATZVPRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: MZBGWQASMHNMKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.47, ALogP 5.38, HBA 2, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): CCCCCCOC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: XZUBHAPSWGFXBW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 387.45, ALogP 5.81, HBA 3, HBD 2, PSA 75.63, QED 0.53