lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: BXCRAKOLCBQVDO-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 457.23, ALogP 1.23, HBA 8, HBD 3, PSA 109.38, QED 0.53
Compound (SMILES): C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1
InChIKey: MSTPOWNSRVLAJD-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 402.36, ALogP 0.45, HBA 8, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O
InChIKey: BUNLJQFWCXRHOQ-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 500.27, ALogP 1.24, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21
InChIKey: RUDJKYDSHDKIDL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.21, ALogP 1.71, HBA 7, HBD 2, PSA 89.15, QED 0.56
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O
InChIKey: BHYRCPCOADFHLX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 470.24, ALogP 1.88, HBA 7, HBD 2, PSA 89.15, QED 0.57
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C(CO)CO)cnc21
InChIKey: TXODTOHAWHCFJG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 504.23, ALogP 1.25, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(OC[C@H](O)CO)cnc21
InChIKey: LZLLSKDGTBHIML-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 520.23, ALogP 0.5, HBA 9, HBD 3, PSA 118.61, QED 0.41
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCN(CCCN2CCN(c4ccccc4OC)CC2)S(C)(=O)=O)c1-3
InChIKey: JRVSGBSKZMZOOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 646.9, ALogP 5.47, HBA 7, HBD 0, PSA 65.56, QED 0.22
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-XIFFEERXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-MGBGTMOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-XIFFEERXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-MGBGTMOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-PMERELPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-SSEXGKCCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1OC
InChIKey: PJCFJNHVNWMRPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): C=CCOc1c(OC)c(OC)cc2oc(C)cc(=O)c12
InChIKey: HSDHFABJOGIQMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 21250 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.29, ALogP 2.68, HBA 5, HBD 0, PSA 57.9, QED 0.79
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(OCC=C(C)C)c1OC
InChIKey: LTRLIWRIEXVHDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 304.34, ALogP 3.46, HBA 5, HBD 0, PSA 57.9, QED 0.79
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1O
InChIKey: PJUGYRBTUWDWFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 15350 nM (pChEMBL 4.809999942779541)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)c(O)cc2o1
InChIKey: HEVICQKVVHUFCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.17, ALogP 1.22, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): C=CCOc1c(OC)cc2oc(C)cc(=O)c2c1O
InChIKey: DBOGUXGEJXYHPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 262.26, ALogP 2.38, HBA 5, HBD 1, PSA 68.9, QED 0.86
Compound (SMILES): COc1cc2oc(C)cc(=O)c2c(O)c1OCC=C(C)C
InChIKey: JZYOYHBIFAROBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 290.31, ALogP 3.16, HBA 5, HBD 1, PSA 68.9, QED 0.88
Compound (SMILES): C=CCOc1cc2oc(C)cc(=O)c2c(O)c1OCC=C
InChIKey: MOTNQMLZPQLTFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.3, ALogP 2.94, HBA 5, HBD 1, PSA 68.9, QED 0.83
Compound (SMILES): CC(C)=CCOc1cc2oc(C)cc(=O)c2c(O)c1OCC=C(C)C
InChIKey: RDNWTIGPUQYVIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 344.41, ALogP 4.5, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Cl
InChIKey: YYYKMCPSKNHGLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 43410 nM (pChEMBL 4.360000133514404)
Descriptors: MW 270.67, ALogP 2.48, HBA 5, HBD 1, PSA 68.9, QED 0.91
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(C)oc2c1Br
InChIKey: PPAFBIBPQDYPCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 315.12, ALogP 2.59, HBA 5, HBD 1, PSA 68.9, QED 0.92
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-DORWBKLESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: PWHLBCGJJAIRKH-YYPRZBTOSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.29, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-AEJADQTDSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Displacement of [3H]progesterone from rabbit PR by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C
InChIKey: WXVIJGGWLVLLLN-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.44, ALogP 5.15, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCC(O)CC1
InChIKey: FPDBSDNGFNDSSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 assessed as assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.68, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)nc1
InChIKey: NEMHWVUKNWAKTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.33, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NHMVTTZIKOIEDD-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.43, ALogP 5.8, HBA 3, HBD 1, PSA 52.23, QED 0.51
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: FMZZRRQPFXKQSU-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.42, ALogP 4.75, HBA 4, HBD 1, PSA 55.47, QED 0.58
Compound (SMILES): O=C(CCN1CCC(c2cc[nH]n2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: MVNJJVINZXAHPX-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.4, ALogP 4.53, HBA 4, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2cn[nH]c2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: JITIYLKFPOYPOW-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 461.4, ALogP 4.53, HBA 4, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KZMXFPJWFSEKSY-SFHVURJKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.37, ALogP 3.25, HBA 7, HBD 1, PSA 95.83, QED 0.62
Compound (SMILES): O=C(CCN1CCC(c2ccncc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KSEZHAAQISUYOG-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.42, ALogP 5.2, HBA 4, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): O=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LUYSYRSQNLCVNS-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.41, ALogP 4.59, HBA 5, HBD 1, PSA 78.01, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OJCDGMHBQVTOKH-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3cccnc3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: WKFMUOPTBLEHRE-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccncc3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HOQHCHFWEDZFJN-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3cnccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HAXBNHMNBZSZJB-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 541.44, ALogP 4.64, HBA 8, HBD 1, PSA 116.93, QED 0.38
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ncccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ADPCJTCMURXGCB-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 541.44, ALogP 4.64, HBA 8, HBD 1, PSA 116.93, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIKey: PJTVIZQSPCSLHW-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.56, ALogP 5.26, HBA 8, HBD 1, PSA 125.29, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIKey: XRBSZQSBXQMEGT-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.48, ALogP 5.55, HBA 7, HBD 2, PSA 128.45, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)C(=O)C3)n2)cc1
InChIKey: MTNMGHIYEXCPKP-VXLWULRPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 631.54, ALogP 4.78, HBA 8, HBD 1, PSA 142.36, QED 0.31
Compound (SMILES): CC(C)(CCCC(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: OPGJLRAOCXKVFP-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.56, ALogP 6.81, HBA 7, HBD 1, PSA 104.04, QED 0.24
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIKey: UTOHWSYLKKQSIB-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1cccnc1
InChIKey: NWIKPVTXURDRHZ-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): O=C(CCN1CCC(c2cc(-c3ccncc3)[nH]n2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: QYBOAAZIUWOUMW-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 538.48, ALogP 5.59, HBA 5, HBD 2, PSA 93.8, QED 0.33
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: IDTNHWABXAOVGP-WVDJIFEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.89, ALogP 5.8, HBA 3, HBD 3, PSA 66.15, QED 0.48
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1
InChIKey: RBEHJGHOIGQTML-IZHWHUGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 6.41, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AGHYGBDPJCIVIV-ODCWNRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.51, ALogP 7.04, HBA 3, HBD 3, PSA 66.15, QED 0.31
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AHKCYKRBIXSIRI-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N(C)c1ccccc1
InChIKey: CGGZTWVBUGIESH-YHAMSUFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.54, ALogP 7.06, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: VSLUKKXMNNSNBH-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.98, ALogP 7.7, HBA 4, HBD 3, PSA 75.38, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: XGOWPHQTSIPOSD-WHDAMIPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.43, ALogP 8.35, HBA 4, HBD 3, PSA 75.38, QED 0.23
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NFDKLTXYOHDKAJ-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 505.52, ALogP 6.77, HBA 5, HBD 3, PSA 84.61, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: IFJGUKYWIWLDPD-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: KXBCOYPJDWNGLS-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 520.97, ALogP 7.56, HBA 4, HBD 3, PSA 89.94, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIKey: FJKHMVREYRHITR-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: RKWUBBSWFVETMO-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.55, ALogP 6.82, HBA 5, HBD 3, PSA 92.45, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1
InChIKey: JMROMRUWLLLAJR-RKOGDMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.58, ALogP 7.1, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: OYVPUTMZTUBFKJ-OVRIQYAISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Antagonist activity at human CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 624.64, ALogP 0.06, HBA 10, HBD 8, PSA 215.11, QED 0.13
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccc(-c3ccccc3)cc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: BYOGJWZJGWRELD-KSQAYMAHSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Antagonist activity at human CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 700.74, ALogP 1.73, HBA 10, HBD 8, PSA 215.11, QED 0.09
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIKey: LDXQYWBEDCMZJH-YVJYRJHXSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Antagonist activity at human CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 596.63, ALogP 0.5, HBA 10, HBD 8, PSA 198.04, QED 0.14
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccc(-c3ccccc3)cc2)(C(=O)O)C[C@@H]1O
InChIKey: MVHCWEQZCXSHJH-BGJYJLNOSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Antagonist activity at human CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 672.73, ALogP 2.16, HBA 10, HBD 8, PSA 198.04, QED 0.1
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC=C)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: RRABRFUTIHLDCQ-RELMKHBWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 3 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1286.57
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC=C)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: QNJIOTSRHQEEJI-JRJFMEHISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 3 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1229.52
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC=C)NC(C)=O)[C@@H](C)CC)C(N)=O
InChIKey: QFUIDWXJAPEKST-DJPYLBTISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 3 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1335.54
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: HKPIWFACSRKLEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.59, ALogP 4.86, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: XMFVNJNIFLJNSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.03, ALogP 5.51, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3cc(Cl)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: CJNKIYYDXORXNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.03, ALogP 5.51, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3cc(C)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: NUXWSNCIGDLGKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.61, ALogP 5.17, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIKey: CGKQOPCAOCOGDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.58, ALogP 4.77, HBA 7, HBD 1, PSA 117, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)Cc2cccc(C3(OC)CCOCC3)c2)c1
InChIKey: SCHTUKZESKGPOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 539.65, ALogP 5.04, HBA 7, HBD 1, PSA 100.16, QED 0.34
Compound (SMILES): COC1(c2cccc(CN(c3ccccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: QQVPHDTXMGWCCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.61, ALogP 4.88, HBA 5, HBD 0, PSA 65.07, QED 0.44
Compound (SMILES): COC1(c2cccc(CN(c3ccc(Cl)cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: JOUJSWZHVMSGGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.06, ALogP 5.54, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): COC1(c2cccc(CN(c3cc(Cl)ccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: QJAIKMCJSPKJBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.06, ALogP 5.54, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): COC1(c2cccc(CN(c3cc(C)ccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: PAWZSNPAHOLHJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.64, ALogP 5.19, HBA 5, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): COC1(c2cccc(CN(c3ccc([N+](=O)[O-])cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: GGPMFHZDIZOOTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.61, ALogP 4.79, HBA 7, HBD 0, PSA 108.21, QED 0.28