lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccco3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: KLFPHYXJXWJDKF-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 592.5, ALogP 5.19, HBA 6, HBD 3, PSA 130.5, QED 0.21
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3F)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: JZKGOXRJWHSWCJ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 586.09, ALogP 5.08, HBA 5, HBD 3, PSA 117.36, QED 0.21
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccc(C(F)(F)F)c3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: DXESQVROCCECGJ-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 670.54, ALogP 6.61, HBA 5, HBD 3, PSA 117.36, QED 0.16
Compound (SMILES): CC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: GKHXEHAANGIXOE-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 540.47, ALogP 4.3, HBA 5, HBD 3, PSA 117.36, QED 0.33
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: UFJRDUXURXDSQI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 594.44, ALogP 4.84, HBA 5, HBD 3, PSA 117.36, QED 0.29
Compound (SMILES): CCC(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: UGYTUHFXEWCFQO-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 554.5, ALogP 4.69, HBA 5, HBD 3, PSA 117.36, QED 0.3
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(C)C)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: YTGNUHNSSYYFLS-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 568.52, ALogP 4.93, HBA 5, HBD 3, PSA 117.36, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: SMGRUAFEHILHHU-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.02, ALogP 5.57, HBA 4, HBD 2, PSA 88.26, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: UPSTZIYEYCDOAV-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 531.46, ALogP 6.22, HBA 4, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccncc3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: JTLPBIUYANETOW-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498, ALogP 4.96, HBA 5, HBD 2, PSA 101.15, QED 0.33
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4)cccc23)cc(C)c1Cl
InChIKey: DKBRDQPCALJYNG-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.1, ALogP 6.63, HBA 5, HBD 2, PSA 101.15, QED 0.19
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: 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 = 36 nM (pChEMBL 7.440000057220459)
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 in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
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 in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
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 in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
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 in presence of 1% FBS by FPA based competition assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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: Ki = 0.36 nM (pChEMBL 9.4399995803833)
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(c1ccc(F)cc1)N2C
InChIKey: OBQDVIVZFXUYBQ-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 = 44 nM (pChEMBL 7.360000133514404)
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(c1cccs1)N2C
InChIKey: UWWRFVZRXFROOL-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 = 14 nM (pChEMBL 7.849999904632568)
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(c1cc[nH]c1)N2C
InChIKey: BIHHINRPCUFIJM-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.52, ALogP 4.65, HBA 4, HBD 2, PSA 60.6, QED 0.65
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 = 0.357 nM (pChEMBL 9.449999809265137)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
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: Binding affinity to IL-17A (unknown origin) measured by SPR assay
Measurement: Kd < 500 nM (pChEMBL 6.301000118255615)
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 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 = 234.42 nM (pChEMBL 6.630000114440918)
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 = 600 nM (pChEMBL 6.21999979019165)
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 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 = 1096.48 nM (pChEMBL 5.960000038146973)
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 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 = 316.23 nM (pChEMBL 6.5)
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 ProLink2-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 = 263.03 nM (pChEMBL 6.579999923706055)
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 ProLink2-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 682.86, ALogP 5.44, HBA 6, HBD 3, PSA 133.91, QED 0.18
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), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 0.086 nM (pChEMBL 10.069999694824219)
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: 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 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.51, ALogP 4.79, HBA 7, HBD 0, PSA 111.45, QED 0.26
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: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in African green monkey COS cells using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
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: 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 = 13.2 nM (pChEMBL 7.880000114440918)
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: 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 = 61.4 nM (pChEMBL 7.210000038146973)
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: 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 = 251.3 nM (pChEMBL 6.599999904632568)
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: 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 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 461.52, ALogP 3.1, HBA 7, HBD 0, PSA 89.79, QED 0.54
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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 287 nM (pChEMBL 6.539999961853027)
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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 112 nM (pChEMBL 6.949999809265137)
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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 306 nM (pChEMBL 6.510000228881836)
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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 791 nM (pChEMBL 6.099999904632568)
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), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.82, ALogP 2.42, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): N#Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: OMAOTMMMFIUYGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.81, ALogP 2.28, HBA 5, HBD 1, PSA 87.78, QED 0.75
Compound (SMILES): O=C(Cn1cnc2ncccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: LTXRMKXVBGTLSA-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(Cn1cnc2cnccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: IHTBJQAPPKVYEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(CCc2ccc(Cl)cc2)n1
InChIKey: FWYRYRIWMHHWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SAMJQPAXJHTPPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nnc(CCc2ccc(Cl)cc2)o1
InChIKey: AXVWPJGJCGMVLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.8, ALogP 2.66, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=c1c2ccnnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: XGOIBVXKMMOVSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): O=c1c2cncnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: SZOFJGFPAKXGKY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): O=c1c2nccnc2ncn1Cc1nc(CCc2ccc(Cl)cc2)no1
InChIKey: NAOMZGKLBJKTAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.53
Compound (SMILES): Cc1ccnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12
InChIKey: UZYVKXQRCHHNOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.82, ALogP 2.97, HBA 7, HBD 0, PSA 86.7, QED 0.53
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Cn1cnc2ncn(Cc3noc(CCc4ccc(Cl)cc4)n3)c(=O)c21
InChIKey: CQQRVWPXVJWBRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Cn1ncc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: GVDZPSKDMZOKOZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CCc2ccc(Cl)nc2)no1
InChIKey: QFPHKALUCGSAJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.78, ALogP 2.06, HBA 8, HBD 0, PSA 99.59, QED 0.5
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(O)c2ccc(Cl)cc2)no1
InChIKey: PIMAYQFCABRHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.8, ALogP 2.15, HBA 8, HBD 1, PSA 106.93, QED 0.56
Compound (SMILES): O=c1c2cccnc2ncn1Cc1nc(CC(F)c2ccc(Cl)cc2)no1
InChIKey: PJMMWANXHNLCLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.79, ALogP 3.13, HBA 7, HBD 0, PSA 86.7, QED 0.52
Compound (SMILES): CC(Cc1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: QJBLCHBIHYCOJP-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.82, ALogP 3.22, HBA 7, HBD 0, PSA 86.7, QED 0.53
Compound (SMILES): O=c1c2cccnc2ncn1Cc1noc(/C=C/c2ccc(Cl)cc2)n1
InChIKey: FNDVNJLIBJSDBE-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.78, ALogP 3.05, HBA 7, HBD 0, PSA 86.7, QED 0.55
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncccc3c2=O)no1)c1ccc(Cl)cc1
InChIKey: IWTIXSBYEURJEK-FMIVXFBMSA-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.81, ALogP 3.44, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): C/C(=C\c1nc(Cn2cnc3ncn(C)c3c2=O)no1)c1ccc(Cl)cc1
InChIKey: GMKXACFKVYHBLC-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIKey: ILSIWKXOFBZDGE-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat 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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.81, ALogP 2.78, HBA 8, HBD 0, PSA 91.63, QED 0.54
Compound (SMILES): C#Cc1ccc(CCC(=O)O)cc1
InChIKey: BSEGSZWCQJVFRK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCCCC#Cc1ccc(CCC(=O)O)cc1
InChIKey: NROHDYRGZMFFPN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.39, ALogP 4.42, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)CCc1ccc(C#CCc2ccccc2)cc1
InChIKey: WGNMCXSEQUMVBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.32, ALogP 3.3, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(C#CCCc2ccccc2)cc1
InChIKey: ZNSKQVAHOOOMGL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 278.35, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CC2)cc1
InChIKey: WEGPJGJPTRKDTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.47, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CCCC2)cc1
InChIKey: DAGZZCKKEKNMKE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.32, ALogP 3.25, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCCC3)C21
InChIKey: YJFOWHZFIILTBD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl-977 from human kappa opioid receptor expressed on HEK-293 cells by liquid scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: CFCHIEDCTWPVCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl-977 from human kappa opioid receptor expressed on HEK-293 cells by liquid scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.47, ALogP 3.63, HBA 5, HBD 1, PSA 59.91, QED 0.68