lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: REABRJLCUXPAHI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.51, ALogP 1.78, HBA 8, HBD 0, PSA 83.28, QED 0.64
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: ICTFOQORRSBYLJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.5, ALogP 1.92, HBA 8, HBD 0, PSA 83.28, QED 0.62
Compound (SMILES): Cc1cc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)nc(N(C)C)n1
InChIKey: NMXLIXYKBDZGLU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.5, ALogP 1.92, HBA 8, HBD 0, PSA 83.28, QED 0.62
Compound (SMILES): CN(C)c1nc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)cc(C(F)(F)F)n1
InChIKey: COQAGPWIRBBDQU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 490.47, ALogP 2.63, HBA 8, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): Cc1nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C)c1C
InChIKey: HXGLBRDCFKNXJH-PXNSSMCTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding: Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM 001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.49, ALogP 2.33, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC6(CCOC6)C5)cc4)C3)o2)cc1
InChIKey: HLSYKQQXQCWJFC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protein coupled receptor that interacts with heterotrimeric G proteins containing a Gαi/o subunit. Binding of MCH to MCHR1 results in the exchange of GDP for GTP on the Gαi/o proteins associated with the activated receptor. This activation can be quantified by measuring the amount of a GTP analog, GTPγ35S, bound to the membrane-associated receptor. GTPγ35S is not hydrolyzed by the intrinsic GTPase activity of a G-protein but instead forms a stable complex. Inhibition of MCH binding by a competing ligand may thus be assessed by a decrease in the amount of GTPγ35S bound to membranes in the presence of such a competing ligand.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.56, ALogP 3.26, HBA 8, HBD 0, PSA 90.16, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1
InChIKey: FGJFPWDOUNOKFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1
InChIKey: POWPLCVUTNYQQH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.51, ALogP 2.86, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1
InChIKey: PGYVQEAAPZQCSN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.53, ALogP 3.01, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(F)cc2)cc1
InChIKey: CNOWOXXSYNLOJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.41, ALogP 4.13, HBA 4, HBD 4, PSA 107.36, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(O)cc2)cc1
InChIKey: LFEKORZSWOREFY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 433.49, ALogP 4.16, HBA 5, HBD 5, PSA 114.45, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccoc2)cc1
InChIKey: OUFJXJJAONPLLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.42, ALogP 3.7, HBA 5, HBD 5, PSA 127.59, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)Nc2cccc(CC(=O)NO)c2)cc1
InChIKey: IRPKGHDXTSHWAC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.49, ALogP 4.66, HBA 4, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccsc2)cc1
InChIKey: GPGGCNQZIWRUGW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 433.49, ALogP 4.16, HBA 5, HBD 5, PSA 114.45, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HXVFEQPXJNUVNL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.6, ALogP 6.12, HBA 4, HBD 4, PSA 109.24, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccc3S)cc2)cc1
InChIKey: DPKPNPAZPYFQLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 533.65, ALogP 6.83, HBA 4, HBD 4, PSA 83.22, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)Nc3ccccn3)cc2)cc1
InChIKey: CJPQHCIMSKHOBF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.57, ALogP 5.93, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(O)cc2)cc1
InChIKey: MMSGALSNHXCNDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.54, ALogP 5.41, HBA 5, HBD 5, PSA 133.38, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccccc2)cc1
InChIKey: NRCPKXNQDZLOCF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.57, ALogP 5.82, HBA 4, HBD 5, PSA 120.24, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccsc3)cc2-c2ccc(O)cc2)cc1
InChIKey: SEYQQVKFMOLZCN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.6, ALogP 5.88, HBA 5, HBD 5, PSA 120.24, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccoc2)cc1
InChIKey: RZUFVMUYNQBONC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 5662 nM (pChEMBL 5.25)
Descriptors: MW 492.54, ALogP 5.41, HBA 5, HBD 5, PSA 133.38, QED 0.19
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: MKLKAQMPKHNQPR-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.39, ALogP 5.36, HBA 5, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: FBDOWURNGYMLPJ-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.9, ALogP 3.43, HBA 5, HBD 3, PSA 135.52, QED 0.43
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-YADHBBJMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-FCHUYYIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-FGZHOGPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: QCVLVTVGVJUODZ-UNMCSNQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 570.99, ALogP 2.39, HBA 7, HBD 5, PSA 201.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: MFTZEUCXFCXINH-UNMCSNQZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 570.99, ALogP 2.39, HBA 7, HBD 5, PSA 201.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: PZMQNEDVJSDLAW-SFTDATJTSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.96, ALogP 2, HBA 7, HBD 5, PSA 201.92, QED 0.21
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O
InChIKey: CNPRJTXDIHRZPF-ZEQRLZLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.03, ALogP 3.41, HBA 7, HBD 3, PSA 153.62, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: LFUNCOOVDREPBK-GOTSBHOMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 599.04, ALogP 3.17, HBA 7, HBD 5, PSA 201.92, QED 0.16
Compound (SMILES): NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: QDHXNZRPVLUOML-DQEYMECFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 613.07, ALogP 3.26, HBA 8, HBD 4, PSA 190.92, QED 0.12
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIKey: HCTHWCGSCVVHLJ-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 1.11, HBA 5, HBD 3, PSA 135.52, QED 0.62
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FFHINXVCVWQCSG-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 506.56, ALogP 2.67, HBA 6, HBD 4, PSA 164.62, QED 0.28
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIKey: HXOLPPZDNXMRHR-UNMCSNQZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.54, ALogP 1.74, HBA 7, HBD 5, PSA 201.92, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BMJUABISSDGKOA-UNMCSNQZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.53, ALogP 2.28, HBA 6, HBD 4, PSA 164.62, QED 0.3
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIKey: NZUPMMOEPOVBQE-SFTDATJTSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.51, ALogP 1.35, HBA 7, HBD 5, PSA 201.92, QED 0.22
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JUEZHKLAFJJQNE-VXKWHMMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.58, ALogP 1.53, HBA 7, HBD 5, PSA 207.71, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: OFRXWZGHEVNQHU-VXKWHMMOSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 549.58, ALogP 1.53, HBA 7, HBD 5, PSA 207.71, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: VFEIVMVXXWQZER-VXKWHMMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 548.6, ALogP 0.93, HBA 7, HBD 5, PSA 213.5, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O
InChIKey: IIUXBHAJTPNCIR-KKSFZXQISA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.53, ALogP 2.28, HBA 6, HBD 4, PSA 164.62, QED 0.3
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIKey: KNJBHXZWYFARSA-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP -0.62, HBA 8, HBD 5, PSA 206.6, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)on1
InChIKey: FRXRVVOCWBNHOQ-HOTGVXAUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP 0.46, HBA 7, HBD 5, PSA 201.92, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1noc(-c2ccccc2)n1
InChIKey: MNXXFUIRJNLTHG-KBPBESRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.46, ALogP -0.15, HBA 8, HBD 5, PSA 214.81, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1csc(-c2ccccc2)n1
InChIKey: XNQPIVCSZRQAQO-HOTGVXAUSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.54, ALogP 0.93, HBA 7, HBD 5, PSA 188.78, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(Oc2ccccc2)cc1
InChIKey: ACXIBBRPTTWRDM-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 1.6, HBA 6, HBD 5, PSA 185.12, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1
InChIKey: RAOGWYCOADLHPD-SFTDATJTSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 513.55, ALogP 1.38, HBA 6, HBD 5, PSA 185.12, QED 0.22
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: AVFCHUYQSZAIFE-VXKWHMMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 507.54, ALogP 1.2, HBA 5, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(I)cc1
InChIKey: GSEYFLJSDKPLAI-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.32, ALogP 0.41, HBA 5, HBD 5, PSA 175.89, QED 0.23
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ncccn2)cc1
InChIKey: VIPIKALUTUDDKU-IRXDYDNUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.5, ALogP 0.26, HBA 7, HBD 5, PSA 201.67, QED 0.25
Compound (SMILES): Cn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1
InChIKey: YUQQWAKBRAEWQZ-ROUUACIJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 487.51, ALogP 0.2, HBA 7, HBD 5, PSA 193.71, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)no1
InChIKey: PLIPLRCYJWMTFY-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.49, ALogP 0.16, HBA 8, HBD 5, PSA 214.81, QED 0.24
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2csnn2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BFJIOGLKGISOKV-GJZGRUSLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.52, ALogP 0.87, HBA 7, HBD 4, PSA 164.37, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-n2cccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UOTSSZSXOLHXGG-ROUUACIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 1.14, HBA 5, HBD 4, PSA 143.52, QED 0.4
Compound (SMILES): CC1(C)CCOc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIKey: DKWWEMHIIBBYKQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.54, ALogP 4.44, HBA 5, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): C[N+]1(C)C2CCC1[C@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-SDVBZNEUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-KWOGNLBTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[N+]1(C)C2CCC1[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCC1)C2
InChIKey: GIQCKBPBJOZAKR-XSNSTOHYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). Incubations of test ligands (or standard) with 0.2 nM [3H]4-DAMP were incubated for 120 minutes at 22 C. using human M3 receptor-expressing cell homogenates. Specific ligand binding to the receptors was defined as the difference between the total radioligand binding and the nonspecific binding determined in the presence of an excess of unlabelled ligand (10 atropine). The results were expressed as a percent of control specific binding ((measured specific binding/control specific binding)x100) obtained in the presence of various concentrations of the test compounds.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 344.48, ALogP 2.99, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2cc(Br)ccc12
InChIKey: KZWABJGZWIXHQS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.1, ALogP 1.08, HBA 5, HBD 3, PSA 116.84, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccccc3)cc12
InChIKey: JSBJNPBPURQABI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59722
Assay: Enzyme Assay: HIF-PHD2 activity was measured using homogeneous TR-FRET technology (see also, US2008/004817; Dao J H et al., Anal Biochem. 2009, 384:213-23). To each well of a 1/2 Area 96-well plate was added 2 μL of test compound in DMSO and 40 μL of assay buffer (50 mM Tris PH7.4/0.01% Tween-20/0.1 mg/ml BSA/1 mM Sodium ascorbate/20 μg/ml Catalase/10 μM FeSO4) containing 600 nM full length PHD2. After a 30 min preincubation at room temperature, the enzymatic reactions were initiated by the addition of 8 μL of substrates (final concentrations of 0.2 μM 2-oxoglutarate and 0.5 μM HIF-1α peptide biotinyl-DLDLEMLAPYIPMDDDFQL). After 2 hr at room temperature, the reactions were terminated and signals were developed by the addition of a 50 μL quench/detection mix to a final concentration of 1 mM ortho-phenanthroline, 0.1 mM EDTA, 0.5 nM anti-(His)6LANCE reagent, 100 nM AF647-labeled Streptavidin, and 30 nM (His)6-VHL-elonginB-elonginC complex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.3, ALogP 1.98, HBA 5, HBD 3, PSA 116.84, QED 0.67
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIKey: YJRASZMPGGZLLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Fms kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Fms kinase (Invitrogen #PV3249), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 0.5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, 0.01% BSA, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Fms, 30 nM biotin-(E4Y)10 (Upstate Biotechnology) and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 20 minutes at 30 C. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.84, ALogP 3.91, HBA 5, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(C)n4)nc3)c2c1
InChIKey: QEZRYOVBHVLYKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 3.57, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(N5CCOCC5)n4)nc3)c2c1
InChIKey: ZBJOFNRBXVLOMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.5, ALogP 3.1, HBA 7, HBD 2, PSA 91.85, QED 0.5