lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12
InChIKey: KEZAZIKPPLGXGR-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 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ncccc12
InChIKey: XSKKWTLPSOKUFE-LBPRGKRZSA-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 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc12
InChIKey: DTZGFBWXCPGCKM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIKey: XTSOTMGJBJQAAZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIKey: QPYHHKIZAVGBJJ-LBPRGKRZSA-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 338.37, ALogP 1.49, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIKey: SFRHBBXTBPBKRA-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 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Cl)c12
InChIKey: ALYYADQHQGUFHD-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIKey: KPLYEVMFCDTZKW-LBPRGKRZSA-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 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIKey: VSNIZLIYSJARCU-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.34, ALogP 2.38, HBA 5, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 230.25, ALogP -0.53, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccccc1)NO
InChIKey: CWDYQHCEZVYJNX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 258.3, ALogP -0.35, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: FTQOZDRDOVWSBK-GFCCVEGCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.36, ALogP 0.53, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
InChIKey: AQWIHDVVCANJLS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.31, ALogP -0.62, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
InChIKey: XYXRFODFDUOQKS-NSHDSACASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.37, ALogP 0.26, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccncc2)c1
InChIKey: MQMPXSFPENXIAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.48, ALogP 4.85, HBA 3, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(C3=CCOCC3)[nH]2)cc1
InChIKey: GKDZPOYCEMCTRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.46, ALogP 4.42, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2C2=CCOCC2)c1
InChIKey: YICIDIWXXPLPQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.5, ALogP 4.59, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)c1
InChIKey: QEXCGBIQJWBHDU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.37, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)c1
InChIKey: SAVNTIGFSBRMSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccncc2)c1
InChIKey: YYJPOMCMGUTTHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 327.39, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)c1
InChIKey: FSSVIZLKIGCSBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.44, ALogP 6.41, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.39, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1
InChIKey: SZVLDZCYMADNPG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.48, ALogP 4.45, HBA 6, HBD 0, PSA 55.55, QED 0.44
Compound (SMILES): c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WMTXIPYJYDISKM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: XBGWAKUQSRNWMA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: JMIFGARJSWXZSH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.45, ALogP 5.4, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
InChIKey: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.46, ALogP 4.39, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: DFVBLFJUHBOAGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.43, ALogP 5.1, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: WDQRLTKGVOVSCZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from recombinant human prostanoid DP1 receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.87, ALogP 4.87, HBA 3, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
InChIKey: OMXKUEXZCQUFSZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.45, ALogP 4.15, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIKey: VUKXPPCLOKSGNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 3.47, HBA 3, HBD 2, PSA 78.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2
InChIKey: HBXJDSAOTZJQAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.48, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIKey: PJEVQOJEJXZQAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.53, ALogP 5.15, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5cccc(Cl)c5n4CC(=O)O)C3)cc2)cc1
InChIKey: UFMGJYNRGIGTIF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.97, ALogP 5.81, HBA 3, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: JCYDUAGFTWKEMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 2.93, HBA 4, HBD 1, PSA 71.77, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: GILPFRBHUUZGDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.05, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIKey: MWALGAXFBJFLOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.42, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam-1'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: LINXGADXFCBIBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: JMYRYCOGQOEXOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.81, ALogP 3.72, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: PVCHZSUUQQWRNF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.44, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: ULKXLZPONKIBOQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.88, ALogP 4.73, HBA 3, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: IHAXLPDVOWLUOS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): OC1C=CC(Cc2ccccc2)=CN1O
InChIKey: DPMFXHXIAGAGNR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 203.24, ALogP 1.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal Strep-tagged IDH1 R132H mutant expressed in Escherichia coli BL21(DE3) using alphaKG as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
InChIKey: ABLXOGHWKHJQAM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): O=c1cccc(Cc2ccccc2)n1O
InChIKey: VSEFGEXKMSLHPO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 201.22, ALogP 1.68, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LTFSJEXVJFCDEL-SLHAJLBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-VHXPQNKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using testosterone as substrate assessed as formation of estradiol after 10 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIKey: KDIVDXIRWHFVLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of wild type mouse COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by 3 mins at 37 degC prior to substrate addition measured after 30 secs by thin layer chromatographic analysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.76, ALogP 4.64, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: KIZUBVPJNPVIIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C3AR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to P2Y2 receptor (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: LUYWAGVRXKSNLL-DEOSSOPVSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.5, ALogP 5.96, HBA 4, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by competitive SPR assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human recombinant carboxy-terminal his-tagged MDH-1 (3 to 334) expressed in Escherichia coli using oxaloacetic acid as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AVLZXGPNSNUAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.49, ALogP 1.69, HBA 7, HBD 3, PSA 158.8, QED 0.39
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JDIGFAGHWNBGPU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.97, ALogP 2.73, HBA 7, HBD 3, PSA 158.8, QED 0.35
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDJOCTZRWDYNJT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 524.41, ALogP 3.38, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DGPLKIFFYFAJEC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.96, ALogP 2.87, HBA 7, HBD 3, PSA 158.8, QED 0.34
Compound (SMILES): CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DLDDCGAZVYQHHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.57, ALogP 2.47, HBA 8, HBD 3, PSA 168.03, QED 0.31
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.37, ALogP 2.14, HBA 8, HBD 0, PSA 104.47, QED 0.72
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1
InChIKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
InChIKey: VQQSHXDVKOUEBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.43, ALogP 3.93, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Cl)cc2c(=O)s1
InChIKey: RKCCGKZSUPERQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Br)cc2c(=O)s1
InChIKey: CHIDPRFFMYMGQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.3, ALogP 4.38, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1
InChIKey: FWNYCNZFSIUYOA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccsc2c(=O)s1
InChIKey: PTIAQKMBSAVDRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1sc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1C
InChIKey: MTHSIXCBKRNQNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.3, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: MCRDXGMMTOOMMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 379.27, ALogP 4.53, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1
InChIKey: LFCHBFYVTBLJSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1Br)Nc1nc2ccccc2c(=O)s1
InChIKey: DYLRLQKNGUWTPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.27, ALogP 3.99, HBA 4, HBD 1, PSA 59.06, QED 0.73