lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-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 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 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 242.28, ALogP 2.43, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCCCCc1ccccc1
InChIKey: MJDVTQJBSGZOIV-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 270.33, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCCCNc1cnccc1C(=O)O
InChIKey: GPSFPCCLCNKFKA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 194.23, ALogP 1.99, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): NCCNc1cnccc1C(=O)O
InChIKey: OGYONPIQZMICBK-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 = 63095.73 nM (pChEMBL 4.199999809265137)
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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 195.22, ALogP 0.54, HBA 4, HBD 3, PSA 88.24, QED 0.6
Compound (SMILES): O=C(O)c1ccncc1NCc1cccs1
InChIKey: OWXQOOHJEULHGO-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 <= 100 nM (pChEMBL 7)
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 KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
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 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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccc(CNc2cnccc2C(=O)O)s1
InChIKey: RFUZGPWCXINBNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH 7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt.
Measurement: IC50 < 100 nM (pChEMBL 7)
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 KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
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 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 = 100 nM (pChEMBL 7)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(O)c1cccnc1NCc1ccco1
InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) 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 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 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), 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 = 3 nM (pChEMBL 8.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 74300 nM (pChEMBL 4.130000114440918)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 2700 nM (pChEMBL 5.570000171661377)
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: 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 = 1300 nM (pChEMBL 5.889999866485596)
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: 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 = 6300 nM (pChEMBL 5.199999809265137)
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: 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 = 580 nM (pChEMBL 6.239999771118164)
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: 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 = 3700 nM (pChEMBL 5.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 430 nM (pChEMBL 6.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 320 nM (pChEMBL 6.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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)Oc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1
InChIKey: YCFFSPSATZVPRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 560 nM (pChEMBL 6.25)
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: 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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.45, ALogP 5.81, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)OC)cc2F)c1
InChIKey: ICCRRGDHQNIXDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 401.48, ALogP 5.44, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)CO)cc2F)c1
InChIKey: WGAHHJUZFSFTHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 373.47, ALogP 5.26, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(CC(=O)O)cc2F)c1
InChIKey: AWXIYEGJBOAMER-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 373.42, ALogP 4.79, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C)cc2F)c1
InChIKey: YLRAKWYISAZTMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 329.42, ALogP 5.47, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIKey: XHVDKPBVUCNNPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 359.4, ALogP 4.86, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2Cl)c1
InChIKey: RIPJZAAQKYNYFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.91, ALogP 5.86, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2C)c1
InChIKey: WFQWHCFDEPPXRH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.49, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: UFVAOHQHPDJQGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.46, ALogP 6.23, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2O)c1
InChIKey: SQCUCAFRPJCACB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.46, ALogP 4.92, HBA 4, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: FQVSKPHJHSJQMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.46, ALogP 5.21, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2[N+](=O)[O-])c1
InChIKey: ICRWYBVAQXMORK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.46, ALogP 5.12, HBA 5, HBD 2, PSA 118.77, QED 0.32
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2N)c1
InChIKey: TYFDFVOVTFVCLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.48, ALogP 4.79, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-OAHLLOKOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: YDQPYNOCHUULRC-KXFTWVOUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: Antagonist activity at CRF-R1 in mouse AtT-20 cells assessed as inhibition of human CRF induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3962.67
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SSEBJWCPERCKCP-FVUCCGNESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3826.47
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4O)CC3)c(F)cc2c1=O
InChIKey: JDQJAAYTODKRBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.45, ALogP 2.75, HBA 8, HBD 2, PSA 146.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)cc21
InChIKey: VNSGCPMEMQJEKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.89, ALogP 3.18, HBA 6, HBD 2, PSA 103.08, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)cccc4O)CC3)cc21
InChIKey: DJXXWZURDKMNHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.47, ALogP 2.84, HBA 6, HBD 2, PSA 103.08, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)cc21
InChIKey: HZQOQUAYXWXADG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.34, ALogP 3.29, HBA 6, HBD 2, PSA 103.08, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)ccc4O)CC3)cc21
InChIKey: RHZXZKXHSCHVHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PROTEIN COMPLEX), Homo sapiens
UniProt: O00459
Assay: Inhibition of human PI3K p110beta/p85beta by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.47, ALogP 2.54, HBA 7, HBD 2, PSA 112.31, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSVRBMOJKPAIJX-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.49, ALogP 0.99, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNEKDIPCQNTTNX-FUWISXPPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human Adenosine A3 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.54, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UTIVUGWIKOLRER-OPMQXOKZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human Adenosine A3 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 392.42, ALogP -1.09, HBA 10, HBD 5, PSA 154.65, QED 0.43
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WGDUEUOSWFHQIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.63, ALogP 3.75, HBA 7, HBD 2, PSA 105.14, QED 0.39
Compound (SMILES): CCc1cc(C)c(CNC(=O)c2cc(Cl)cc(N(CC)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: ABZBXKKJNGRZPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 445.99, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): O=c1[nH]cnc2cnccc12
InChIKey: QMOPAFMMLWUTKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 147.14, ALogP 0.32, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2ccccn12
InChIKey: ILGINCARRNUCRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated peptide from BRD9 bromodomain 1 (unknown origin) incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2ccccn12
InChIKey: RAUURLIZMTUFSY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated peptide from BRD9 bromodomain 1 (unknown origin) incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 3.21, HBA 4, HBD 0, PSA 55.62, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(CNC(=O)OC(C)(C)C)ccn12
InChIKey: YNASUOAGWKASOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.54, ALogP 4.24, HBA 6, HBD 1, PSA 93.95, QED 0.6
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
InChIKey: DNOOBVIUDXIJGO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.48, ALogP 5, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): COc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: XEDBHRINPFDNQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated peptide from BRD9 bromodomain 1 (unknown origin) incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.4, ALogP 3.22, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
InChIKey: QQBGNWWJANJWNY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to biotinylated C-terminal Avi/His-TEV-fused BRD9 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetric analysis
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 323.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 in human HUT78 cells incubated for 45 mins by chemoproteomic competition binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.56, ALogP 4.26, HBA 6, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to BRPF2 bromodomain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.32, ALogP 2.76, HBA 6, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetry
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 499.55, ALogP 3.5, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KQJPZLNOKCNFSE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: GFOBMGVVDGTGAJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 2 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccoc2)c1
InChIKey: HEMBESATTQDKPY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 2 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 393.4, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIKey: GTJKBLFFCRMRAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human BRD4 bromodomain 2 expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.39, ALogP 3.38, HBA 5, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
InChIKey: OZMKCTFOIBLWOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by RFMS assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.68, ALogP 2.47, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PLQDLMAFBDRQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
InChIKey: ARDXICZNEUJDDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.32, ALogP 2.42, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
InChIKey: IALMMJCSQDGXBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by RFMS assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.37, ALogP 2.89, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
InChIKey: ZTYRLXUTLYBVHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
InChIKey: WUATWIOJLCSPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by RFMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIKey: FUJZJWQLQGXDEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using bufuralol as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 491.1
Compound (SMILES): Cl.NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: RSQLILFNXACYFU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of adenosine A3 receptor (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.92, ALogP 4.36, HBA 7, HBD 0, PSA 69.37, QED 0.6
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MOZBWPNPQUIIOP-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-PIA from human recombinant adenosine A1 receptor after 60 mins by gamma counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 294.32, ALogP -1.36, HBA 9, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIKey: FWILDXURZVZYSC-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble ULBP3 shedding after 24 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 1.4, HBA 8, HBD 4, PSA 164.1, QED 0.19
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 3 hrs by fluorometric assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 411.51, ALogP 0.11, HBA 7, HBD 2, PSA 116.98, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DNWPSPOTOOQJAD-RPBOFIJWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full lenght human PDE5A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.6, ALogP 5.52, HBA 6, HBD 1, PSA 65.76, QED 0.4
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HLJDFQMSWCGSIM-SJORKVTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full lenght human PDE5A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.48, ALogP 4.27, HBA 7, HBD 1, PSA 78.65, QED 0.6
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OUNXNLRJDVSZSN-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full lenght human PDE5A using fluorescent labeled cGMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 480.49, ALogP 4.88, HBA 6, HBD 1, PSA 65.76, QED 0.58