lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5c(Cl)cccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PAGRSZZWQKPHIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 756.66, ALogP 8.93, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)c(C(F)(F)F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: FAGHBGHQYBASQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 790.21, ALogP 9.3, HBA 9, HBD 1, PSA 107.81, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FDCKDXZISZRERO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(C(F)(F)F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: VDRLWKQXYDMXJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: QDZNZFNADWFZJG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 695.7, ALogP 7.27, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5c(Cl)cccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: YXHJZCCPKMMPDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 728.61, ALogP 8.3, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cc(C(F)(F)F)ccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: JYQLVVOBTMGKEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 762.16, ALogP 8.66, HBA 9, HBD 1, PSA 107.81, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cc(C)ccc5C)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: YECWSUXGTFLMNH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 687.77, ALogP 7.61, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: JUNYZZIFXGBUIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 708.19, ALogP 8.03, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: NCZHZMPXMHJOKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 741.74, ALogP 8.4, HBA 9, HBD 1, PSA 107.81, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: LGOXXSVEWLLEKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 691.73, ALogP 7.52, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(C(F)(F)F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: RIJAXDHUBFBQQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 741.74, ALogP 8.4, HBA 9, HBD 1, PSA 107.81, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: NZTZNGJHLDGDDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 708.19, ALogP 8.03, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: QVRRVDVQZFLJPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 752.64, ALogP 8.14, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccccn1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TYAOZSWWMNYVFU-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 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 526.51, ALogP 4, HBA 6, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HELSETHSRJBAEC-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.51, ALogP 4, HBA 6, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccncc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SPHUOBGEKAREHH-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.51, ALogP 4, HBA 6, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GFXRRBAIECQZAS-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 632.68, ALogP 5.06, HBA 7, HBD 2, PSA 126.93, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCCC1CCCCN1C(=O)OC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RXHMBUWWKUMPRB-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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 646.7, ALogP 5.59, HBA 7, HBD 2, PSA 126.93, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Oc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PSNFMABSQFPXLH-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 511.5, ALogP 4.82, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): Cc1ccc(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: VVYZUYBPNMTXBD-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.52, ALogP 5.13, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FBHDYYFOUQYWAU-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 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 525.52, ALogP 4.61, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XNFPWYWMCYIYGM-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 539.55, ALogP 4.65, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): Cc1ccc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: RWAXMXQEVDKGGY-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 539.55, ALogP 4.92, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CCc1ccc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DVNKXNBNHDGUFN-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 553.58, ALogP 5.17, HBA 5, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): CCCCc1ccc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: ZWLLBJLEERYXJK-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 581.63, ALogP 5.95, HBA 5, HBD 2, PSA 97.39, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QMEVUPZOUYRQGV-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 581.63, ALogP 5.91, HBA 5, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: STEPCDIKNHKBAS-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 543.51, ALogP 4.75, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CAYKUYIDYUAWPI-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 559.97, ALogP 5.26, HBA 5, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1ccc(C(F)(F)F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NCOGYDJILOPAGR-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 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 593.52, ALogP 5.63, HBA 5, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): COc1ccc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: RNHXJFOYOKPFSA-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 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 555.55, ALogP 4.62, HBA 6, HBD 2, PSA 106.62, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OBXGYXWGYWCELN-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 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.51, ALogP 4.75, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QHEQLRKMHMJZSR-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 559.97, ALogP 5.26, HBA 5, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): COc1cccc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: ICDWKHYPDOHCOB-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 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.55, ALogP 4.62, HBA 6, HBD 2, PSA 106.62, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cc(F)cc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KWTKHLYKNKCDDX-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 nM (pChEMBL 7.03000020980835)
Descriptors: MW 561.5, ALogP 4.89, HBA 5, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cc(Cl)cc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GFFVIKLVMCSSNM-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 594.41, ALogP 5.92, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): COc1cc(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc(OC)c1
InChIKey: HSHDULFVPYOJAG-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 585.58, ALogP 4.63, HBA 7, HBD 2, PSA 115.85, QED 0.32
Compound (SMILES): CCC1CCC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: FSVXKFSGIZNNHH-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 545.6, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IYWBSTOLEAIXAO-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.65, ALogP 6.01, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OKJQXZCVFGJZPN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 545.6, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.43
Compound (SMILES): CC1CC(C)CC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIKey: SIZPLSFHUZQYRB-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.6, ALogP 5.23, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NXBQAOCIJIMVIJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.53, ALogP 3.16, HBA 6, HBD 3, PSA 109.42, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HVTZMXBJKILTDB-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 618.65, ALogP 4.81, HBA 7, HBD 2, PSA 126.93, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1Cc2ccccc2C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AJWMPJDGSRZQJW-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 551.56, ALogP 4.58, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CDTVJQGPYPTORP-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 489.49, ALogP 3.82, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC[C@@H]1C[C@H]1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YPUYKRCDAKESFQ-LRRQEPCHSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 503.52, ALogP 4.07, HBA 5, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CC1(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NZLARNLWBQZCIY-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 517.55, ALogP 4.46, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QBCITRXUVWOHQC-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 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.52, ALogP 4.21, HBA 5, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DTBMJHFLGHNUPY-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 517.55, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OFQBDQLVKHWEQZ-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 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 531.57, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CC1CCC(COc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: BPXLDPNUIDKFEV-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 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.6, ALogP 5.24, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCC1CCNCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QVKFVWSGIQPFBY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.56, ALogP 3.41, HBA 6, HBD 3, PSA 109.42, QED 0.43
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AWDQHTZYTOLTKR-OAHLLOKOSA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 519.56, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): C/C=C\COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LFWFOPCPSVAVSZ-PLNGDYQASA-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 489.49, ALogP 3.99, HBA 5, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC/C=C\COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AJNPMMIHPCZJOS-WAYWQWQTSA-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 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.52, ALogP 4.38, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): COCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FYBAJWBERSHHTP-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.48, ALogP 3.06, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): CCOCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FRAKKZHPHPSOEH-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.51, ALogP 3.45, HBA 6, HBD 2, PSA 106.62, QED 0.36
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: WGLMBRZXZDAQHP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.52, ALogP 6.3, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(F)cc12
InChIKey: CRWCYVOHVXAEMF-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 326.33, ALogP 1.62, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1
InChIKey: YPWQFVMQCFSLCP-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 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12
InChIKey: NERXNBIHCGOYFQ-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)c1ccnc2cc(Br)ccc12
InChIKey: INQYLMGAPQGWDT-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 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)c1ccnc2c(Cl)cccc12
InChIKey: GVEVKFYZSMHFEB-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)c1ccnc2c(Br)cccc12
InChIKey: KEZAZIKPPLGXGR-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 = 360 nM (pChEMBL 6.440000057220459)
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)c1cncc2ccccc12
InChIKey: YNGPRBCXHBASGU-ZDUSSCGKSA-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 = 610 nM (pChEMBL 6.210000038146973)
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)c1cccc2ncccc12
InChIKey: XSKKWTLPSOKUFE-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 = 3400 nM (pChEMBL 5.46999979019165)
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)c1cccc2cnccc12
InChIKey: DSIXHJMXKMIOFX-ZDUSSCGKSA-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 = 2400 nM (pChEMBL 5.619999885559082)
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)c1cccc2ccncc12
InChIKey: HADDFSYWKHROFL-ZDUSSCGKSA-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 = 11700 nM (pChEMBL 4.929999828338623)
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: 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 = 8200 nM (pChEMBL 5.090000152587891)
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 (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 = 860 nM (pChEMBL 6.070000171661377)
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)c1c[nH]c2ccccc12
InChIKey: JUEILIJRHXPVKI-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1
InChIKey: DLKKIDNRLYBRGP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1ccc2ccccc2c1
InChIKey: GLMWHSHSMVDUQV-INIZCTEOSA-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1cccc2ccccc12
InChIKey: VRVJKJRGXAIUNH-HNNXBMFYSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccc2ccccc12
InChIKey: WVPYKTIDGGNPHQ-INIZCTEOSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.38, ALogP 2.01, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1cccc2ccccc12
InChIKey: GXTNNLMFNYTVNV-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1ccc2ccccc2c1
InChIKey: CODCBQWQVMLWTN-HNNXBMFYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: HRIKQHHODIYSSE-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 1, PSA 90.27, QED 0.91
Compound (SMILES): N#Cc1ccc(NCC(=O)NCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: FFDPUUZDAMRRCD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 0, HBA 6, HBD 2, PSA 121.91, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: UWBZSVXHRVYSEZ-JPVBRBBMSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.42, ALogP 0.95, HBA 4, HBD 2, PSA 93.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O
InChIKey: JNHNUZDMIYRMDE-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 269.3, ALogP 1.16, HBA 3, HBD 0, PSA 64.41, QED 0.81