lovingscience/chembl-v37-raw-activities huggingface dataset:
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki < 1000 nM (pChEMBL 6)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki < 1000 nM (pChEMBL 6)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki < 1000 nM (pChEMBL 6)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: 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 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: 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 = 6100 nM (pChEMBL 5.210000038146973)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
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: 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 = 1200 nM (pChEMBL 5.920000076293945)
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: 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 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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
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)c1cncc2ccccc12
InChIKey: YNGPRBCXHBASGU-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ncccc12
InChIKey: XSKKWTLPSOKUFE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12
InChIKey: DSIXHJMXKMIOFX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccncc12
InChIKey: HADDFSYWKHROFL-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc12
InChIKey: DTZGFBWXCPGCKM-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12
InChIKey: JUEILIJRHXPVKI-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-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)c1cc2ccccc2[nH]1
InChIKey: DLKKIDNRLYBRGP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.16, HBA 3, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIKey: XTSOTMGJBJQAAZ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIKey: QPYHHKIZAVGBJJ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)nc2ccccc12
InChIKey: KOXPKYHLIKMCPU-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1
InChIKey: ZOZXAKSTNNIXSO-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Cl)c12
InChIKey: ALYYADQHQGUFHD-NSHDSACASA-N
Target: Prolyl endopeptidase (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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-NSHDSACASA-N
Target: Prolyl endopeptidase (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 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIKey: KPLYEVMFCDTZKW-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIKey: VSNIZLIYSJARCU-NSHDSACASA-N
Target: Prolyl endopeptidase (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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.34, ALogP 2.38, HBA 5, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): CCCCC[C@@H]1CN[C@H](C)CN1Cc1ccccc1
InChIKey: PGRDTEXVQXSEPB-NVXWUHKLSA-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 = 9840 nM (pChEMBL 5.010000228881836)
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 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 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 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 = 2400 nM (pChEMBL 5.619999885559082)
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 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 = 1070 nM (pChEMBL 5.96999979019165)
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 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 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 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 = 2600 nM (pChEMBL 5.579999923706055)
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 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 = 4700 nM (pChEMBL 5.329999923706055)
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 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 660.92
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCCO)CN1
InChIKey: SDCQKHHLVSVTHT-WIYYLYMNSA-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 = 850 nM (pChEMBL 6.070000171661377)
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 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 = 9600 nM (pChEMBL 5.019999980926514)
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 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 = 8370 nM (pChEMBL 5.079999923706055)
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 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 506.57, ALogP 5.35, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)[C@H](Cc2ccccc2)CN1
InChIKey: GCAUIWFSWOGENO-VQIMIIECSA-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 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 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 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 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 = 4340 nM (pChEMBL 5.360000133514404)
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 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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.66
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
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 pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 547.62, ALogP 5.77, HBA 5, HBD 2, PSA 97.39, QED 0.31