lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12
InChIKey: JYTXLAIYDQBXKG-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.29, ALogP -0.63, HBA 7, HBD 1, PSA 116.28, QED 0.81
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: GELFDQDYMKEZRK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoceptor in Wistar (Krf:(WI) WU) rat endothelium-denuded thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 7.311 nM (pChEMBL 8.140000343322754)
Descriptors: MW 434.58, ALogP 3.79, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: PRBFQLUJPVQDGH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97717
Assay: Antagonist activity at alpha1B-adrenoceptor in Albino swiss mouse spleen assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 7.211 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.57, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2000.8 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC-5 using RHKK(Ac) as substrate
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-CLSOAGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-substrate-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12
InChIKey: VLGXXWPDZBNZCC-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 0.87, HBA 5, HBD 1, PSA 98.98, QED 0.91
Compound (SMILES): Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: SPPRVRBKPIWARX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12
InChIKey: JYZCEZUNDURZDS-SFHVURJKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 399.45, ALogP 3.22, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-(Glp1,Nle11,Try14)apelin-13 from recombinant rat EGFP-fused apelin receptor expressed in CHO cell membrane measured after 3 hrs
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 2138.59
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: VPRRPJPYZLZPNF-PMERELPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.48, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIKey: VUTNNUCTOQWFCV-HKBQPEDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.5, ALogP 3.64, HBA 4, HBD 1, PSA 96.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIKey: PGBIKSUFINVTHD-QLCIJSRNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.41, ALogP 5.09, HBA 3, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIKey: IGIPSUCYDDNAQY-JTYJAPAGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.58, ALogP 5.48, HBA 3, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIKey: NXRNOJKUXYWBIA-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.36, ALogP 4.14, HBA 3, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RANRSXNHVJZBGA-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCN3CCCC3)cc21
InChIKey: PYVFEIJTIUOBFF-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.5, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S@@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-MUUNZHRXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in presence of DPP4 inhibitor PKF275 at 600 nM
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WBLSVMZKFSZDDW-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1
InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 345.39, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: ODCAZILQOIHJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 7413 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.38, ALogP 3.76, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at GFP-fused mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as recruitment of beta-arrestin-2 after 10 mins by BRET assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: PRBFQLUJPVQDGH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoceptor in Wistar (Krf:(WI) WU) rat endothelium-denuded thoracic aorta assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 3.013 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.57, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 5700.7 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC-8 using RHK(Ac)K(Ac) as substrate
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt-1 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt-1 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Binding affinity to FAP (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of N terminally fluorescein-tagged H3K27me3 binding to N terminallyHis6-tagged human Cbx7 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2138.59
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation measured after 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WBLSVMZKFSZDDW-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometry based Ellman's assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.49, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.24
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 900.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC-1 using RHKK(Ac) as substrate
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length wild-type SARS-CoV-2 papain-like protease (1564 to 1878 residues) expressed in Escherichia coli BL21 (DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate by enzymatic assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75