lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4cc(C(F)(F)F)ccc34)nc(-c3cn[nH]c3)nc21
InChIKey: IUODVBYYCGATTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.38, ALogP 4.27, HBA 6, HBD 3, PSA 104.4, QED 0.46
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21
InChIKey: OWTUZFHMSVAQSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.83, ALogP 3.91, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4cc(Cl)ccc34)nc(-c3cn[nH]c3)nc21
InChIKey: LYTFKJLREPIGGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 381.83, ALogP 3.91, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(F)cc(F)cc34)nc(-c3cn[nH]c3)nc21
InChIKey: CPSNDIISTKABIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 383.36, ALogP 3.53, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)c(F)ccc34)nc(-c3cn[nH]c3)nc21
InChIKey: XXKKLMVAVKRRTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.82, ALogP 4.04, HBA 6, HBD 3, PSA 104.4, QED 0.48
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cc(F)cc34)nc(-c3cn[nH]c3)nc21
InChIKey: RULQLIYSPUITNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.82, ALogP 4.04, HBA 6, HBD 3, PSA 104.4, QED 0.48
Compound (SMILES): Cn1nc(Nc2nc(-c3cn[nH]c3)nc3c2COC3(C)C)c2cccc(F)c21
InChIKey: FUHKGVKQAGCDHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.4, ALogP 3.4, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): CN(c1nc(-c2cn[nH]c2)nc2c1COC2(C)C)c1n[nH]c2ccccc12
InChIKey: HMOPMHCEXHHXEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.41, ALogP 3.28, HBA 6, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Oc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: STJXUXNPVKFNLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 348.37, ALogP 3.3, HBA 6, HBD 2, PSA 101.6, QED 0.59
Compound (SMILES): CC1(C)OCc2c(C(=O)c3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: MLIIROXKDDZAQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.38, ALogP 2.74, HBA 6, HBD 2, PSA 109.44, QED 0.54
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3c[nH]nn3)nc21
InChIKey: APEHBMOICBLOJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.37, ALogP 2.65, HBA 7, HBD 3, PSA 117.29, QED 0.52
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cscn3)nc21
InChIKey: NSDAIDHIWWAWPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.43, ALogP 3.99, HBA 7, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cc[nH]n3)nc21
InChIKey: XOJUWLRYTUGULU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.38, ALogP 3.25, HBA 6, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.41, ALogP 3.26, HBA 7, HBD 2, PSA 93.54, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21
InChIKey: SIMOEFIOKHUVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.83, ALogP 4.84, HBA 6, HBD 3, PSA 104.4, QED 0.43
Compound (SMILES): CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
InChIKey: YZLGJCZNYFJCLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch plate method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.99, ALogP 5.88, HBA 3, HBD 2, PSA 36.95, QED 0.57
Compound (SMILES): CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1c(F)cnc2cc(Cl)ccc12
InChIKey: KIHGALWXDRTVFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch plate method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.98, ALogP 6.02, HBA 3, HBD 2, PSA 36.95, QED 0.54
Compound (SMILES): CC(CCNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
InChIKey: RAMTZOVPPUAYHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.02, ALogP 6.27, HBA 3, HBD 2, PSA 36.95, QED 0.5
Compound (SMILES): CCCCCCCCCC(=O)[C@@]12O[C@@]13C1=COC(C[C@H](C)O)=CC1=CC(=O)[C@]3(C)OC2=O
InChIKey: YEGUZQUADBNQFP-NBQXJWNKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.52, ALogP 3.6, HBA 7, HBD 1, PSA 102.43, QED 0.22
Compound (SMILES): CCCCCCCCCC(=O)C1=C2C=C3C=C(C[C@H](C)O)N(CCO)C=C3C(=O)[C@]2(C)OC1=O
InChIKey: LCKNTKXGESXWHN-XRHLQHRESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.59, ALogP 3.66, HBA 7, HBD 2, PSA 104.14, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)ccn1
InChIKey: SNYVZWBGTUFKJH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.48, ALogP 5.91, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Cc1ccc2c(CCl)cc(=O)oc2c1C
InChIKey: IVPYSAYHCFQONM-UHFFFAOYSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 222.67, ALogP 3.15, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2oc(=O)cc(CCl)c2c1
InChIKey: LDRHULNLHRCWAE-UHFFFAOYSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.72, ALogP 3.83, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(C[n+]3ccn(C)c3)cc(=O)oc2c1.[Cl-]
InChIKey: UOJCLMIZPZIYAM-UHFFFAOYSA-M
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 269.32, ALogP 2.08, HBA 3, HBD 0, PSA 39.02, QED 0.53
Compound (SMILES): CN(C)CCCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21
InChIKey: ZBMBBHHJDDSXOT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of purified human topoisomerase 2-mediated relaxation of supercoiled pBR322 DNA at 50 uM incubated for 30 mins in presence of 1 mM ATP by agarose gel electrophoresis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.46, ALogP 2.64, HBA 8, HBD 2, PSA 136.23, QED 0.48
Compound (SMILES): CCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1.[Cl-]
InChIKey: JTGWYKFGGKRRFX-UHFFFAOYSA-M
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.41, ALogP 3.35, HBA 3, HBD 0, PSA 39.02, QED 0.54
Compound (SMILES): Cn1cc[n+](Cc2nc3ccccc3[nH]2)c1.[Cl-]
InChIKey: FUSUEWSYNKHUQF-UHFFFAOYSA-M
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 213.26, ALogP 1.24, HBA 2, HBD 1, PSA 37.49, QED 0.64
Compound (SMILES): CCCCn1cc[n+](Cc2nc3ccccc3[nH]2)c1.[Cl-]
InChIKey: PYEVGZUHKBRJDJ-UHFFFAOYSA-M
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 28980 nM (pChEMBL 4.539999961853027)
Descriptors: MW 255.34, ALogP 2.5, HBA 2, HBD 1, PSA 37.49, QED 0.7
Compound (SMILES): O=C1COc2ccc(C(=O)C[n+]3cn(Cn4nnc5ccccc54)c4ccccc43)cc2N1.[Cl-]
InChIKey: SLXVGLSPHDTWQJ-UHFFFAOYSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.46, ALogP 2.39, HBA 7, HBD 1, PSA 94.92, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3cc(O)c(O)cc3oc2=O)cc1
InChIKey: QKXGDIKKFAPHFJ-UHFFFAOYSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human serum PON1 using paraoxon as substrate by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): c1ccc(-c2ccc(OCC3CCNCC3)cn2)cc1
InChIKey: RNXHBAQFPFYFRB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.36, ALogP 3.13, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccccc2)cc1
InChIKey: UBDCPYXLKYYRPE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 345.45, ALogP 4.19, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
InChIKey: JRZAMLMCCFHWNL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.47, ALogP 4.67, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: USYJCZAHNFWBQT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 373.5, ALogP 4.81, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OVUOVSPMCJKBJA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: UXFRKSBJKXXYOR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.47, ALogP 3.93, HBA 6, HBD 1, PSA 94.62, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1
InChIKey: NRBMDBVJQXIUPR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.35, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: PAOUIXRBQZGYIH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 449.35, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): c1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
InChIKey: JQTVRZZEJIEHGP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.46, ALogP 4.79, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C#N)cc2)cc1
InChIKey: AIXOOWIPDTYZDP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 4.54, HBA 5, HBD 1, PSA 81.73, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)cc2)cc1
InChIKey: KXOZNCMORYVYAA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.46, ALogP 4.8, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)c(F)c2)cc1
InChIKey: MGSPWPZDAXFOAD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.45, ALogP 4.94, HBA 4, HBD 1, PSA 57.94, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)cc2F)cc1
InChIKey: GIWNHKHXEFMPSG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.45, ALogP 4.94, HBA 4, HBD 1, PSA 57.94, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: URSFJBVFWHGGHN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.47, ALogP 5.68, HBA 4, HBD 1, PSA 57.94, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): Cc1cccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)c1
InChIKey: LJFNSKUDYLOCIA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): CCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: NXYRPSCAAZKOQA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.52, ALogP 5.23, HBA 4, HBD 1, PSA 57.94, QED 0.62
Compound (SMILES): CC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: AZABKNPQUWPKTM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.55, ALogP 5.79, HBA 4, HBD 1, PSA 57.94, QED 0.56
Compound (SMILES): COc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: HIWAPQUAZLGPQW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.49, ALogP 4.67, HBA 5, HBD 1, PSA 67.17, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IZVARFAAPIKXOX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.46, ALogP 5.56, HBA 5, HBD 1, PSA 67.17, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccncc2)cc1
InChIKey: VINZQFMCUKWAFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 4.06, HBA 5, HBD 1, PSA 70.83, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2cccnc2)cc1
InChIKey: YWSQKQUADQEORE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.46, ALogP 4.06, HBA 5, HBD 1, PSA 70.83, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)nc2)cc1
InChIKey: AHBRDXJNCCSGNO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.45, ALogP 4.2, HBA 5, HBD 1, PSA 70.83, QED 0.66
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cn1
InChIKey: NWPVLZSTWNTPGI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.48, ALogP 4.37, HBA 5, HBD 1, PSA 70.83, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1
InChIKey: IVJJCXGJRKNJJJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 375.5, ALogP 4.73, HBA 5, HBD 1, PSA 57.94, QED 0.7
Compound (SMILES): C#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1
InChIKey: GLQXNSQYCNJMKG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.51, ALogP 5.08, HBA 3, HBD 1, PSA 34.15, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: CRTVNOYLDROJQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 4.8, HBA 4, HBD 2, PSA 71.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CO)cc2)cc1
InChIKey: XMDKHHYDZUATHI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.51, ALogP 4.59, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)NC3CC3)cc2)cc1
InChIKey: WSLNJPSSJUGUCS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.58, ALogP 4.99, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: SUCPAFQMAMHUCH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.63, ALogP 5.73, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: ATVKFRNCKWQLDC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.6, ALogP 4.57, HBA 5, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)N3CCNCC3)cc2)cc1
InChIKey: RLQCZUSPOUNUBH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.62, ALogP 4.15, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): CCNCc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C)cc2)cc1
InChIKey: ASBGZWKSHORKFW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.58, ALogP 5.21, HBA 4, HBD 2, PSA 46.18, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: GZKWVXYBUHDODW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.65, ALogP 6.09, HBA 4, HBD 1, PSA 37.39, QED 0.47
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: JUQVMTDJTHTBTD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 457.62, ALogP 4.93, HBA 5, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIKey: XHOJAWAKZRYBIE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.63, ALogP 4.51, HBA 5, HBD 2, PSA 49.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2F)cc1
InChIKey: YDLBUSRSZRCDJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.49, ALogP 5.11, HBA 4, HBD 1, PSA 57.94, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIKey: ZRVOAFHYXYIEJS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.49, ALogP 5.11, HBA 4, HBD 1, PSA 57.94, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: HIHXGYIBFNPIHX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.51, ALogP 5.58, HBA 3, HBD 1, PSA 45.05, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: BSFOXEJKCUSXRJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): Cc1ccc(-c2ncc(NCC3CCCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IWDLSIOISOWIID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.51, ALogP 5.01, HBA 4, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncc(O)cc2-c2ccc(C#N)cc2)cc1
InChIKey: ULDWYZYKOWFXHO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.33, ALogP 4.3, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1ccc(-c2ncc(OCc3ccccc3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: BLYCHICSICYTJE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.46, ALogP 6.17, HBA 3, HBD 0, PSA 45.91, QED 0.42
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)nc3)cc2)CC1
InChIKey: BTRNASVIWCTTMA-MOPGFXCFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Covalent inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.46, ALogP 2.11, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12.[Na+]
InChIKey: DNTIXCNZDAEPPU-UHFFFAOYSA-M
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: WMRBMFOTNQIZHQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 446.89, ALogP 5.19, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: SCYZHSUKMASTIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 447.87, ALogP 4.59, HBA 4, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(Cl)cc1
InChIKey: LMCSFTUFVXHNEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 461.9, ALogP 4.9, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIKey: TZFQDPLANIAZLL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 481.43, ALogP 5.02, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIKey: CGMKDDSJYWMDOQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 467.4, ALogP 4.62, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: SSEJQWJKXGIFKM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.34, ALogP 2.87, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: UJVBPOROGSKTNO-JTQLQIEISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PYFQAORCBUJYTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: IXTOIVYPNATGCN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.36, ALogP 3.34, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
InChIKey: KQNYEOHTECKCBG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.39, ALogP 2.63, HBA 3, HBD 3, PSA 86.88, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: RPKSAVYFACDWIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.83, ALogP 3.37, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ncc[nH]2)cc1CNC(=O)C(C)C
InChIKey: LYZRMWQGYUWBNV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 334.81, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1F
InChIKey: BRDXAWQPAQGSDE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.77, ALogP 2.73, HBA 3, HBD 3, PSA 86.88, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCCC4)n3)cc(C)n2)c1
InChIKey: HZGLRLXBLRMWLR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.52, ALogP 3.56, HBA 7, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCCO4)n3)cc(C)n2)c1
InChIKey: NGZHFHYGDSPZTP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.49, ALogP 2.55, HBA 8, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCOC4)n3)cc(C)n2)c1
InChIKey: HWUVOZSWYZLBDM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.41, HBA 8, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)cc(C)n2)c1
InChIKey: NMLYIRAMANAKAU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 1.4, HBA 9, HBD 1, PSA 113.28, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)c1
InChIKey: BRPBEMWMZKEJPU-IYARVYRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 2.78, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](CO)CC4)n3)cc(C)n2)c1
InChIKey: BRPBEMWMZKEJPU-HDICACEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.54, ALogP 2.78, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)cc(C)n2)c1
InChIKey: MKDYBKSEUSEICP-RBUKOAKNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.49, ALogP 0.76, HBA 10, HBD 2, PSA 133.51, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](O)CC4)n3)cc(C)n2)c1
InChIKey: WTNFSZPAKFOHKS-RUCARUNLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 2.53, HBA 8, HBD 2, PSA 115.05, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](O)CC4)n3)cc(C)n2)c1
InChIKey: WTNFSZPAKFOHKS-UWUNEBHHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 2.53, HBA 8, HBD 2, PSA 115.05, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(N)=O)CC4)n3)cc(C)n2)c1
InChIKey: IBBOSJIPKCIXAL-SAABIXHNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 463.54, ALogP 2.27, HBA 8, HBD 2, PSA 137.91, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C#N)CC4)n3)cc(C)n2)c1
InChIKey: LFKYVQHEASPSLK-IYARVYRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 1, PSA 118.61, QED 0.59
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: AZIQEYJCNASWKC-IRJFHVNHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.62, ALogP 2.09, HBA 9, HBD 2, PSA 140.99, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NC(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FVKRTYIXQYFBNM-XGAFWQRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 2.68, HBA 8, HBD 2, PSA 123.92, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: AZIQEYJCNASWKC-MSEWRSJXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.62, ALogP 2.09, HBA 9, HBD 2, PSA 140.99, QED 0.44