lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c12
InChIKey: JDLPWUZBGRFKAE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 588.13, ALogP 6.94, HBA 5, HBD 2, PSA 101.15, QED 0.18
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)cccc23)cc(C)c1Cl
InChIKey: SSTFYXCIQVCBLV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.13, ALogP 6.94, HBA 5, HBD 2, PSA 101.15, QED 0.18
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)cccc23)cc(C)c1Cl
InChIKey: OJQWQPQFXYWZBV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 591.13, ALogP 6.58, HBA 5, HBD 3, PSA 116.94, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FNYSLXHJFKQBHB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 622.57, ALogP 7.59, HBA 5, HBD 2, PSA 101.15, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: GQXICACCQKXKRX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 625.58, ALogP 7.23, HBA 5, HBD 3, PSA 116.94, QED 0.15
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: IMSUUGYBPOJQPW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 639.6, ALogP 7.24, HBA 6, HBD 2, PSA 106.08, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: KTNNYAXNCQVPIU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 659.55, ALogP 6.52, HBA 7, HBD 4, PSA 167.38, QED 0.12
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(Cl)c1)N2C
InChIKey: YYHXAAIBLPXSIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.99, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1Cl)N2C
InChIKey: SBGOWCHZUIPOPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.99, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc(C)cc1)N2C
InChIKey: LXSWPOFQJMGBJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.57, ALogP 5.63, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(C)c1)N2C
InChIKey: DOFWOAYNOXVTDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.57, ALogP 5.63, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1C)N2C
InChIKey: RQOKFPUUYQITDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.57, ALogP 5.63, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc(OC)cc1)N2C
InChIKey: HSPXGMDTHHIXNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 425.57, ALogP 5.33, HBA 5, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc(OC)c1)N2C
InChIKey: BORQKBAQWORZCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.57, ALogP 5.33, HBA 5, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccccc1OC)N2C
InChIKey: MSXUHEGCKUOYPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.57, ALogP 5.33, HBA 5, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc(F)cc1)N2C
InChIKey: OBQDVIVZFXUYBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 413.54, ALogP 5.46, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc(C(F)(F)F)cc1)N2C
InChIKey: KFCJVSBXRUAKCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.54, ALogP 6.34, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccncc1)N2C
InChIKey: FQQJQAAPPUXZRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.54, ALogP 4.72, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccnc1)N2C
InChIKey: HSLBXTBWUDJLPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 396.54, ALogP 4.72, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccsc1)N2C
InChIKey: HKIHOAMUQYITIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.58, ALogP 5.39, HBA 5, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccs1)N2C
InChIKey: UWWRFVZRXFROOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.58, ALogP 5.39, HBA 5, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccoc1)N2C
InChIKey: SRQSNBAGODSRFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.51, ALogP 4.92, HBA 5, HBD 1, PSA 57.95, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cc[nH]c1)N2C
InChIKey: BIHHINRPCUFIJM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.52, ALogP 4.65, HBA 4, HBD 2, PSA 60.6, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1cccc3ccccc13)N2C
InChIKey: YENIHISRLSWEEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.61, ALogP 6.48, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1ccc3ccccc3c1)N2C
InChIKey: OQRDVVUYPKWCEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.61, ALogP 6.48, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)C(c1c(Cl)cccc1Cl)N2C
InChIKey: MYYOBQOWADXWAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.44, ALogP 6.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C(C)C)C(c1ccccc1)N2C
InChIKey: DFFDKRZSZRYYMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.6, ALogP 6.1, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)C(c1ccccc1)N2C
InChIKey: JUFKVGQVYYEUTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.6, ALogP 6.11, HBA 4, HBD 1, PSA 44.81, QED 0.47
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN(Cc1ccccc1)C(c1ccccc1)N2C
InChIKey: DEZLEINPZSCPFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.65, ALogP 6.9, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc(-c3ccccc3)ncc2c1
InChIKey: UFHGBKIPPJJYSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylcholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 2.5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.46, ALogP 5.36, HBA 4, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 15 mins by mass spectrometry analysis
Measurement: IC50 = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2cc(Cl)ccc2O)C1
InChIKey: IGSMNYHPEKYRPJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 41180 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.82, ALogP 3.47, HBA 6, HBD 1, PSA 113.11, QED 0.63
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2)C(c2ccccc2O)C1
InChIKey: BBYKISRIEPFPOC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.39, ALogP 2.53, HBA 4, HBD 1, PSA 56.14, QED 0.93
Compound (SMILES): CC1=NN(C(=O)CN2CCCC2)C(c2ccccc2O)C1
InChIKey: QXCMALUJWSSGJN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 287.36, ALogP 2.14, HBA 4, HBD 1, PSA 56.14, QED 0.93
Compound (SMILES): COc1ccc(NCC(=O)N2N=C(C)CC2c2ccccc2O)cc1
InChIKey: RUDVJTKYGVAERK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 3.16, HBA 5, HBD 2, PSA 74.16, QED 0.88
Compound (SMILES): CC1=NN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccccc2O)C1
InChIKey: LKVIHBBYSMOYST-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.5, ALogP 2.59, HBA 6, HBD 1, PSA 85.68, QED 0.84
Compound (SMILES): CC1=NN(C(=O)CN2CCN(C)CC2)C(c2ccccc2O)C1
InChIKey: CIHPSVQRMBWAEQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.41, ALogP 1.29, HBA 5, HBD 1, PSA 59.38, QED 0.91
Compound (SMILES): CCCN(CCC)CC(=O)N1N=C(C)CC1c1cc(Br)ccc1O
InChIKey: RORXMRKXCOSALE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 396.33, ALogP 3.93, HBA 4, HBD 1, PSA 56.14, QED 0.76
Compound (SMILES): C=CCN(CC=C)CC(=O)N1N=C(C)CC1c1cc(Br)ccc1O
InChIKey: DHSSVAVFBXKHEM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 392.3, ALogP 3.48, HBA 4, HBD 1, PSA 56.14, QED 0.72
Compound (SMILES): COc1ccccc1C1CC(C)=NN1C(=O)CN(C(C)C)C(C)C
InChIKey: MLBPAQHATGHTAD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 14250 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.46, ALogP 3.46, HBA 4, HBD 0, PSA 45.14, QED 0.8
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCCC1
InChIKey: YZTNMLXXMVGZKE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 343.43, ALogP 2.75, HBA 5, HBD 0, PSA 62.21, QED 0.62
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCC1
InChIKey: QNHDEBSXQZNBKQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.4, ALogP 2.36, HBA 5, HBD 0, PSA 62.21, QED 0.63
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(O)CC1
InChIKey: SUFOVHQBXLIQCC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 359.43, ALogP 1.72, HBA 6, HBD 1, PSA 82.44, QED 0.65
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(C(C)=O)CC1
InChIKey: ROKFADGFFFPUEW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.46, ALogP 2.56, HBA 6, HBD 0, PSA 79.28, QED 0.57
Compound (SMILES): COc1ccccc1C1CC(C)=NN1C(=O)CN1CCC(OC)CC1
InChIKey: QUYGKIBRMKMIJJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.44, ALogP 2.46, HBA 5, HBD 0, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CN1CCCCC1C
InChIKey: ABQIAKCWWIJKJZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.45, ALogP 3.14, HBA 5, HBD 0, PSA 62.21, QED 0.61
Compound (SMILES): CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CCl
InChIKey: BBFPBRMSPJFOCR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.74, ALogP 2.5, HBA 4, HBD 0, PSA 58.97, QED 0.49
Compound (SMILES): CC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC
InChIKey: BEYLERFLLLMFBO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.44, ALogP 2.83, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1ccccc1C1CC(C)=NN1C(=O)C[N+]1(C)CCCC1
InChIKey: DWFMZYRAXGJBHN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.43, ALogP 2.58, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: TXLIFPDJINMPKO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.43, ALogP 4.78, HBA 4, HBD 0, PSA 62.88, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: ACIQALGPUWKCIP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.39, ALogP 3.88, HBA 4, HBD 0, PSA 62.88, QED 0.68
Compound (SMILES): O=C(CCl)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: NZTKXDYABLIVOU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.8, ALogP 3.71, HBA 4, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): O=C(c1ccccc1Cl)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: KTIVNJRFNBDBRR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 428.88, ALogP 5.44, HBA 4, HBD 0, PSA 62.88, QED 0.41
Compound (SMILES): O=c1oc2ccccc2cc1C1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIKey: MASJAVNFENNVOC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 31270 nM (pChEMBL 4.5)
Descriptors: MW 475.48, ALogP 4.24, HBA 7, HBD 0, PSA 123.09, QED 0.24
Compound (SMILES): CNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: QUJYHRIZUONGII-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 361.4, ALogP 2.69, HBA 5, HBD 1, PSA 74.91, QED 0.73
Compound (SMILES): CCNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: CAVZUUOEKYFUDX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.43, ALogP 3.08, HBA 5, HBD 1, PSA 74.91, QED 0.7
Compound (SMILES): CC(C)NCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: UBROJUQBKFFRKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.46, ALogP 3.47, HBA 5, HBD 1, PSA 74.91, QED 0.68
Compound (SMILES): CCCNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: CGYRCXZUKUKSBL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 389.46, ALogP 3.47, HBA 5, HBD 1, PSA 74.91, QED 0.52
Compound (SMILES): CC(C)CNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: RMECZRFXTLRPHG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 3.72, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): CCCCN(CCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: BGFPTEGKEJFHLP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 459.59, ALogP 5.37, HBA 5, HBD 0, PSA 66.12, QED 0.38
Compound (SMILES): O=C(CN1CCC(Cl)CC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: SRRZNTSQMBBURS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 57790 nM (pChEMBL 4.239999771118164)
Descriptors: MW 449.94, ALogP 4.17, HBA 5, HBD 0, PSA 66.12, QED 0.44
Compound (SMILES): O=C(CN1CCC(c2ccccc2)CC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: CCRMDXIBLGBJOD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 35720 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.59, ALogP 5.35, HBA 5, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): NC(=O)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1
InChIKey: BQPUAIXKKVCRGQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 31210 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.52, ALogP 2.67, HBA 6, HBD 1, PSA 109.21, QED 0.59
Compound (SMILES): CCN(CC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: XLNMSCQHNFGBNM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 403.48, ALogP 3.81, HBA 5, HBD 0, PSA 66.12, QED 0.59
Compound (SMILES): O=C(CN1CCSCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F
InChIKey: LJVLRLOOLHYSHE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 501.53, ALogP 4.54, HBA 6, HBD 0, PSA 66.12, QED 0.49
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F
InChIKey: YKSJVVHQOXOPHA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 583.7, ALogP 7.95, HBA 5, HBD 0, PSA 66.12, QED 0.14
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F
InChIKey: CANSHUKJCCHWBV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.46, ALogP 3.82, HBA 6, HBD 0, PSA 75.35, QED 0.53
Compound (SMILES): O=C1CNC(=O)[C@@H](Cc2ccc(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)Cc3ccccc3)cc2)NC(=O)CC2(CCCC2)CC(=O)NCCCCCN1
InChIKey: HSTNEKZTSOZTDI-GPOMZPHUSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A (unknown origin) by ELISA II
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 771.36, ALogP 4.15, HBA 6, HBD 6, PSA 174.6, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: GNVWJABJQSHDON-RGULYWFUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 744.93, ALogP 6.73, HBA 6, HBD 3, PSA 133.91, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BLJCDOHETYFQNQ-AIHXPYQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BLJCDOHETYFQNQ-SZBXYEBXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 644.82, ALogP 5.17, HBA 5, HBD 3, PSA 121.6, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: HCTPDRHGXRHJAA-CONSDPRKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 584.76, ALogP 4.83, HBA 5, HBD 4, PSA 108.56, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: NCZATLHAZWNQJH-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 744.93, ALogP 6.73, HBA 6, HBD 3, PSA 133.91, QED 0.09
Compound (SMILES): CC(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: UJRRHQYMLQNIBY-PXLJZGITSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 682.86, ALogP 5.44, HBA 6, HBD 3, PSA 133.91, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: JSQWQMRHJPZQNK-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 762.92, ALogP 6.87, HBA 6, HBD 3, PSA 133.91, QED 0.08
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c2ccccc2)c2ccccc2)cc1
InChIKey: KTSDAKYRFLEZFF-ZAQUEYBZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 774.96, ALogP 6.74, HBA 7, HBD 3, PSA 143.14, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: CMXRHNMVOBSKEH-ZAQUEYBZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 823.02, ALogP 6.13, HBA 8, HBD 3, PSA 168.05, QED 0.08
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-VXKWHMMOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 15 mins by mass spectrometry analysis
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2C(=O)[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1
InChIKey: CQUBMTHPOONKSG-CLJLJLNGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant C-terminal His-tagged human FAAH expressed in sf21 cells using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.51, ALogP 4.79, HBA 7, HBD 0, PSA 111.45, QED 0.26
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2ccnc2)CC1
InChIKey: WCCUFVDQOJTSAT-DHIUTWEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.48, ALogP 3.55, HBA 6, HBD 0, PSA 76.9, QED 0.56
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(N2C(=O)[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1
InChIKey: TUYXGEIPLNTUBT-WOJBJXKFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.44, ALogP 5.32, HBA 5, HBD 0, PSA 68.31, QED 0.37
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: AYQMKQZYNLGZEY-DHIUTWEWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 475.51, ALogP 2.82, HBA 8, HBD 0, PSA 99.02, QED 0.54
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
InChIKey: VIFSKVIAVYCQIJ-DNQXCXABSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 = 725.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 491.55, ALogP 3.1, HBA 8, HBD 0, PSA 99.02, QED 0.49
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIKey: DEZRMSYXDKDCBR-JWQCQUIFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.57, ALogP 3.11, HBA 9, HBD 0, PSA 108.25, QED 0.44
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: IMVFDAJMJNKUIX-DHIUTWEWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using using N-arachidonoyl-[14C]-ethanolamine as substrate assessed as reduction in [14C]ethanolamine production incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3678 nM (pChEMBL 5.429999828338623)
Descriptors: MW 461.52, ALogP 3.1, HBA 7, HBD 0, PSA 89.79, QED 0.54
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(Cc2ccccc2)CC1
InChIKey: BOTJIFFEHBQWCL-KAYWLYCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCNCC1
InChIKey: QPVQOPSMQFJCMD-WOJBJXKFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): O=C(N1CCC(N2C[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: IWSLFABPEBZJJD-NFBKMPQASA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.49, ALogP 3.42, HBA 7, HBD 0, PSA 72.72, QED 0.61
Compound (SMILES): O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H]1c1ccc(F)cc1
InChIKey: YGHSRIDIJVHONY-HUUCEWRRSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.27, ALogP 2.51, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): O=C(N1CCCCC1)n1cncn1
InChIKey: MEABOVRAOKSYQQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 0.73, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc(OC)c1OC
InChIKey: PPIYIKRTFSARKN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 3178 nM (pChEMBL 5.5)
Descriptors: MW 491.57, ALogP 4.45, HBA 8, HBD 1, PSA 91.68, QED 0.29
Compound (SMILES): Cc1ccc2ncn(CC(=O)NCCc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: QTHSTPFEORYFGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1cccc2ncn(CC(=O)NCCc3ccc(Cl)cc3)c(=O)c12
InChIKey: RROFQCPRKWVHAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Cn1cnc2c(C(F)(F)F)cccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: UTJXOPBNZMFOCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.8, ALogP 3.43, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=C(Cn1cnc2c(F)cccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: QOKKWJMBTXOPEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 359.79, ALogP 2.55, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: IIPLYINRVFDEAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.82, ALogP 2.42, HBA 5, HBD 1, PSA 73.22, QED 0.72