lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIKey: XTSOTMGJBJQAAZ-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 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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
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)c1cc(O)nc2ccccc12
InChIKey: KOXPKYHLIKMCPU-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1
InChIKey: ZOZXAKSTNNIXSO-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 3.15, HBA 5, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2
InChIKey: NSDWPMUKFKHERI-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 362.43, ALogP 2.36, HBA 4, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIKey: SFRHBBXTBPBKRA-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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: 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)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-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)c1ccnc2ccc(Cl)cc12
InChIKey: KPLYEVMFCDTZKW-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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: 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 392.34, ALogP 2.38, HBA 5, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)CC[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: KDMSXLJVDHQNNV-LWQYYNMXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.68, ALogP 8.35, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CCCCC1c2cc(OC)c(OC)cc2CCN1C
InChIKey: NPULCXWRRAUQLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.38, ALogP 3.42, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1=CC(=O)c2sc(C)c(CO)c2C1=O
InChIKey: UKZOSNRCQVQCGZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.26, ALogP 1.46, HBA 5, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COC1=CC(=O)c2c(c(CO)nn2C)C1=O
InChIKey: NTLVFDXQJMUZCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 222.2, ALogP -0.18, HBA 6, HBD 1, PSA 81.42, QED 0.75
Compound (SMILES): CCCCC[C@@H]1CN[C@H](C)CN1Cc1ccccc1
InChIKey: PGRDTEXVQXSEPB-NVXWUHKLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 260.43, ALogP 3.43, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): CCCCCCCCC[C@@H]1CN[C@H](C)CN1Cc1ccccc1
InChIKey: UXIFSRRMGBJFIO-TZIWHRDSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 316.53, ALogP 4.99, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CCCCC[C@@H]1CN[C@H](C)CN1C(c1ccccc1)c1ccccc1
InChIKey: XLEJRQGWUIDJBB-DENIHFKCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 336.52, ALogP 5.02, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1
InChIKey: CSQSGSVJUYCWEB-ZEQKJWHPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.76
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCO[Si](C)(C)C(C)(C)C)CN1
InChIKey: SFZXKAGZEZOKPY-RCZVLFRGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](CCCO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2C)cc1
InChIKey: NRMPNMJREQCJAD-GRKNLSHJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 592.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)N(C(c3ccccc3)c3ccccc3)C[C@H]2C)cc1
InChIKey: PQGSCTPCRFEKHE-QLWXXVCSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 606.95
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RWDIOWWAMTWMQC-DLFZDVPBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 660.92
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO)CN1
InChIKey: SDCQKHHLVSVTHT-WIYYLYMNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.5, ALogP 3.6, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@H](CCCCO)CN1
InChIKey: ZXNRHUVFDCSHQA-GDBMZVCRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.4, ALogP 2.01, HBA 3, HBD 2, PSA 35.5, QED 0.77
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)CN1
InChIKey: MNBKMUORCGGRKI-DNVCBOLYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.4, ALogP 3.23, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FNECVHUNSRSWMN-NTKDMRAZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 5.35, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: JPSGGXVZHLHPQB-OOWIMERYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat brain Cav2.2 N-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.64, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@H](Cc2ccccc2)CN1
InChIKey: GCAUIWFSWOGENO-VQIMIIECSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.09, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@H](Cc2ccccc2)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YGRPGAKUWZSKER-HYBUGGRVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.58, ALogP 5.21, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](Cc2ccccc2)CN1
InChIKey: YMPROSRVUQJLNK-HYBUGGRVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 356.51, ALogP 4.68, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@H](CCCCO[Si](C)(C)C(C)(C)C)CN1
InChIKey: RHCSBPWMBOFIJC-TZIWHRDSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat cardiac Cav1.2 L-type channel expressed in HEK cells after 20 mins by FLIPR assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.66
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cncc5ccccc45)cnn3c2)cc1
InChIKey: WWYYQZMZLKFKLG-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 = 6732 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TZDQUJKVEDFIHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.51, ALogP 3.45, HBA 6, HBD 2, PSA 106.62, QED 0.36
Compound (SMILES): CCOCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MXLSTDMUPFTWHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.53, ALogP 3.84, HBA 6, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCCCOc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UQEAWXYIEYOXCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 569.58, ALogP 4.88, HBA 6, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GIDVCOVZGHUJBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.48, ALogP 3.82, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YYYUBLPWJUJOSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.51, ALogP 4.07, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): CC(C)CCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QKXMMABREWXBLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.53, ALogP 4.46, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WFHQEPFKVBZUFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.56, ALogP 4.85, HBA 5, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): CCC(CC)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JHVBWHZIPFXJAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.53, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.46
Compound (SMILES): CCCC(CCC)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LTKJXVCSBXHSNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 533.59, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CCCCC(CCC)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZNSYELSQJFXBLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 547.62, ALogP 5.77, HBA 5, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CC(C)CC(CC(C)C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LBVHMPGWVRIKAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 561.64, ALogP 5.87, HBA 5, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ORDRPLSZMMSMSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.49, ALogP 3.96, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FUSMCWDQAUYKLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.52, ALogP 4.35, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UBMXEGSCJMWCHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 517.55, ALogP 4.74, HBA 5, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MANSNVFOMQIECA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.54, ALogP 5.53, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC1CCC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RRGLFNVNVCTGLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.57, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GQAUQWFJPZSLGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.43, ALogP 3.04, HBA 5, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IOWKVIUANBLICR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 463.45, ALogP 3.43, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BYNYDTWPAMVZGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.48, ALogP 3.82, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KQDFGAUDKXWAOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.51, ALogP 4.21, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VINDVVXFEAXDEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 505.53, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AWDQHTZYTOLTKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.56, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AWDQHTZYTOLTKR-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 519.56, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)cc1
InChIKey: QZZBJIXIULKRDH-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.51, ALogP 3.53, HBA 4, HBD 4, PSA 128.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(I)cc1
InChIKey: MLTDQJFAHZGYPI-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 589.41, ALogP 4, HBA 4, HBD 4, PSA 128.36, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: MSXPXCLRTNXLCH-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.54, ALogP 3.4, HBA 5, HBD 4, PSA 137.59, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: GTWOZLUSMOSBEV-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.51, ALogP 4.29, HBA 5, HBD 4, PSA 137.59, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: GGDZUSVGHHPSCC-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 521.6, ALogP 4.18, HBA 5, HBD 4, PSA 137.59, QED 0.25
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: XCZGTSRWCUGQHZ-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 535.62, ALogP 4.43, HBA 5, HBD 4, PSA 137.59, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1
InChIKey: LABDSZDDNFHLIV-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)nc1
InChIKey: RYJGACKGNMUBMP-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1cccnc1F
InChIKey: HRNGMFYSJLHLOC-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1cc(F)ccn1
InChIKey: CJDLHVDTFICCKV-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.3
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: TZMCLEOCJWIHKF-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.94, ALogP 4.46, HBA 3, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YYUVVXFBDREZPQ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.52, ALogP 3.94, HBA 5, HBD 3, PSA 117.72, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(C4)C[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: PPQRNISGBBLFIJ-IUDBTDONSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 498.59, ALogP 7.18, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: XPLWBHWPOUEOSJ-GSZYCOFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.64, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1
InChIKey: XPLWBHWPOUEOSJ-ZFQPXVTNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 514.64, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: RJWYFXKYHYTDFQ-BVRIVJPRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.66, ALogP 8.05, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: XUHVNASBWIGDAU-IYKVEEHISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.65, ALogP 8.19, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: WUMCAEVLFYSGKO-UTKFAANNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 547.64, ALogP 7.59, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: YTEOUTFTINDAON-JJZPZGAKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.59, ALogP 7.25, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: YTEOUTFTINDAON-POLDFPFKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.59, ALogP 7.25, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)C[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: JATIUJDLIVNBMA-RYCFQHDISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 512.62, ALogP 7.57, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: JATIUJDLIVNBMA-CPBHLAHYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.62, ALogP 7.57, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: JATIUJDLIVNBMA-CYTLCNBWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.62, ALogP 7.57, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: JATIUJDLIVNBMA-ZQAZVOLISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.62, ALogP 7.57, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H]4C[C@H]4C(=O)O)c3)cc2C2=CCCC2(C)C)c1
InChIKey: HVAKUKBDPWNUEN-RPLLCQBOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.58, ALogP 7.47, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@]4(C)C[C@H]4C(=O)O)c3)cc2C2=CCCC2(C)C)c1
InChIKey: KRJZUTZMXAVQQZ-IUDBTDONSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 500.61, ALogP 7.65, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: OEVMIBBXCVRTQT-NHZFLZHXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.65, ALogP 7.96, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: GACANMOEVWBAEQ-ZBWWXOROSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.65, ALogP 7.96, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2C2=CCCC2(C)C)c1
InChIKey: FJKGIIGCYTVXAV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.57, ALogP 7.3, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@H](CC(=O)O)CC4)cc2C2=CCCC2(C)C)c1
InChIKey: BNEVNHKLOYIPRT-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.61, ALogP 7.79, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@H]3[C@H](C4)[C@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: YTEOUTFTINDAON-NPBSGPTKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.59, ALogP 7.25, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@H]3[C@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIKey: YTEOUTFTINDAON-DEIHTGSNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.59, ALogP 7.25, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.36, ALogP 0.53, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(CCS(=O)(=O)NCC(=O)NO)cc1
InChIKey: LMKSZZKXCRCXFM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.33, ALogP -0.34, HBA 5, HBD 3, PSA 104.73, QED 0.47