lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCBr)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZEJUVTNPECAICM-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-induced activity by FLIPR assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 572.44, ALogP 4.91, HBA 5, HBD 2, PSA 88.16, QED 0.18
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCOc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HSGBEFKDCXJUKS-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-induced activity by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.62, ALogP 5.2, HBA 6, HBD 2, PSA 97.39, QED 0.19
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QXSFHIXVYILBJR-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-induced activity by FLIPR assay
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.62, ALogP 4.07, HBA 6, HBD 2, PSA 91.4, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OPUZXJHPAUTJQZ-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-induced activity by FLIPR assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 562.65, ALogP 4.61, HBA 6, HBD 2, PSA 91.4, QED 0.24
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VXMMMOKTWYIDBX-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-induced activity by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 576.68, ALogP 5, HBA 6, HBD 2, PSA 91.4, QED 0.22
Compound (SMILES): CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XTOCLIMUJPTPGR-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-induced activity by FLIPR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.71, ALogP 5.25, HBA 6, HBD 2, PSA 91.4, QED 0.21
Compound (SMILES): COC(=O)CCSc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OCBMMARXKZJQOI-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-induced activity by FLIPR assay
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.56, ALogP 3.69, HBA 7, HBD 2, PSA 114.46, QED 0.27
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TWOIDMDVWIKJHD-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 576.64, ALogP 4.14, HBA 6, HBD 2, PSA 108.47, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CMGKRLSKYRYWCJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.59, ALogP 5.07, HBA 5, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SEMPSRFAOIWVCV-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 533.61, ALogP 5.46, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SEMPSRFAOIWVCV-AWEZNQCLSA-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 N-acetyldopamine-induced activity after 5 mins by FLIPR assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 533.61, ALogP 5.46, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SEMPSRFAOIWVCV-CQSZACIVSA-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 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.61, ALogP 5.46, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC1CCC(Sc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RILBVWBJTIBBTF-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-induced activity by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.64, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JXVCKHKRYPJWMM-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 547.64, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CCC1CCC(Sc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: NZHTZLLGTSKFQP-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 561.67, ALogP 6.09, HBA 5, HBD 2, PSA 88.16, QED 0.36
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UBXXTUIUNTZNET-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-induced activity by FLIPR assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 589.72, ALogP 6.73, HBA 5, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ARJVQJZAWVZUKV-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-induced activity by FLIPR assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 547.64, ALogP 5.7, HBA 5, HBD 2, PSA 88.16, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NQVHJCBBCBFEOW-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-induced activity by FLIPR assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 576.04, ALogP 5.98, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): Cc1ccc(CSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: XWUWTUFRVZQVGH-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-induced activity by FLIPR assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 555.62, ALogP 5.63, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): COc1ccc(CSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: AZKQDYNHIYABDJ-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-induced activity by FLIPR assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.62, ALogP 5.33, HBA 6, HBD 2, PSA 97.39, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SRIVBTPJBMJUTC-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-induced activity by FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.04, ALogP 5.98, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1cccc(C(F)(F)F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KMECXDVTQRTBNN-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-induced activity by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 609.59, ALogP 6.34, HBA 5, HBD 2, PSA 88.16, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1ccco1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JIKOPVIOAAKJBY-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 531.55, ALogP 4.92, HBA 6, HBD 2, PSA 101.3, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCc1cccs1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RVHDDLPITWNHNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.62, ALogP 5.38, HBA 6, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WYLWMOLQFFLSSD-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-induced activity by FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.62, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21)c1cccnc1
InChIKey: NBHUUOLTPNOKMR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 427.38, ALogP 4.34, HBA 5, HBD 0, PSA 68.34, QED 0.49
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)c1cccnc1
InChIKey: GMKINZFNPNPKFC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 443.38, ALogP 4.22, HBA 6, HBD 0, PSA 77.57, QED 0.46
Compound (SMILES): CCN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccccc1
InChIKey: AWITUAPEDVIANH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 373.41, ALogP 3.71, HBA 5, HBD 0, PSA 68.34, QED 0.53
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4cccnc4)cc32)cc1
InChIKey: HJGYCPZHQMLIHO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.41, ALogP 3.33, HBA 6, HBD 0, PSA 77.57, QED 0.52
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccc(C(F)(F)F)cc1
InChIKey: INPPXFAIFVJMMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human U-87 MG cells after 1 hr by by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.38, ALogP 4.34, HBA 5, HBD 0, PSA 68.34, QED 0.49
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccc(OC(F)(F)F)cc1
InChIKey: DRFDCUDETTUUDT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.38, ALogP 4.22, HBA 6, HBD 0, PSA 77.57, QED 0.46
Compound (SMILES): CCN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccccc1
InChIKey: RAVCYLIHVXSKFB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.41, ALogP 3.71, HBA 5, HBD 0, PSA 68.34, QED 0.53
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2c(=O)oc3ccc(-c4ccncc4)cc32)cc1
InChIKey: WESPBOHQUSPBQU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.41, ALogP 3.33, HBA 6, HBD 0, PSA 77.57, QED 0.52
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(C(F)(F)F)cc1
InChIKey: XUUAREJZUKEVFE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 427.38, ALogP 4.34, HBA 5, HBD 0, PSA 68.34, QED 0.49
Compound (SMILES): CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(OC(F)(F)F)cc1
InChIKey: VJCLPPWUABAAFC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from Sprague-Dawley rat kidney TSPO after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.38, ALogP 4.22, HBA 6, HBD 0, PSA 77.57, QED 0.46
Compound (SMILES): COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O
InChIKey: HTHLDJJBNQWUJJ-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 436.5, ALogP 5.6, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O
InChIKey: OAUIRSVJXOFAOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C
InChIKey: VBTMMYSERQFPPK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 488.58, ALogP 6.85, HBA 6, HBD 3, PSA 100.13, QED 0.27
Compound (SMILES): C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)cc4)c(=O)c3c2O)OC1(C)C
InChIKey: RREXXCHIBJFPKH-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.58, ALogP 7.15, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(CC=C(C)C)c(O)c1O
InChIKey: RWGZXUWGOARVDQ-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): CC(C)=CCc1c(-c2coc3cc(O)cc(O)c3c2=O)cc2c(c1O)OC(C)(C)C=C2
InChIKey: MXRSYAGBZPTIHM-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by Dixon plot method
Measurement: Ki = 53020 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCn2cc(CCC(=O)Nc3ccc(F)cc3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ASMQIFOKIGUNAC-ZXYZSCNASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to soluble truncated human recombinant 6His-tagged alpha5beta1 and integrins were expressed in HEK293T cells after 2 hrs by competition ELISA-like assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 820.88, ALogP -0.79, HBA 11, HBD 10, PSA 304.51, QED 0.05
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccccn3)CC2)cc1
InChIKey: JSQKAYZTFGCBNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3cccnc3)CC2)cc1
InChIKey: UDGQZYCIYQYSGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: SKEMXKKWOARREN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccccn3)CC2)cc1
InChIKey: ADYXBCBUZBBOEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3cccnc3)CC2)cc1
InChIKey: SLBBDGGSZQLWAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccncc3)CC2)cc1
InChIKey: IAGKNQVEHDNSKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.61, ALogP 3.6, HBA 6, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
InChIKey: BGXXETBYBGTKEP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.49, ALogP 1.61, HBA 8, HBD 0, PSA 64.88, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCOCCOCCF)nn2)CC1
InChIKey: WTAVHOMZPZTGNJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.54, ALogP 1.63, HBA 9, HBD 0, PSA 74.11, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
InChIKey: SSVIIFPCYYWMIA-LASHMREHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1
InChIKey: WHDATORJGMRETC-OUUBHVDSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.47, ALogP -0.44, HBA 10, HBD 3, PSA 116.34, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCF)cc3)nn2)CC1
InChIKey: LHYAIPJNIYZFAE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.48, ALogP 2.95, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCF)cc3)nn2)CC1
InChIKey: XUOARYPFOGJNNV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.51, ALogP 3.34, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
InChIKey: NJTHDWRTKWUXOY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.59, ALogP 2.98, HBA 9, HBD 0, PSA 74.11, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOCCF)cc3)nn2)CC1
InChIKey: GVZVJCKGJVWISH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.56, ALogP 3.35, HBA 8, HBD 0, PSA 64.88, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
InChIKey: UYUTUOIZGIGQQA-VIVFLBMVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 587.65, ALogP 1.16, HBA 12, HBD 3, PSA 134.8, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCCCCCF)nn2)CC1
InChIKey: UQNPMHBOQOCPSK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.49, ALogP 3.14, HBA 6, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(CCOCCF)nn2)CC1
InChIKey: FLNGBOIVGQBOBU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q28998
Assay: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral cortex
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.44, ALogP 1.59, HBA 7, HBD 0, PSA 55.65, QED 0.63
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCCCC4)CC3)no2)cc1
InChIKey: SPWSXLXQQDPOPR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 520.63, ALogP 5.14, HBA 8, HBD 3, PSA 111.3, QED 0.39
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: MACRIRNSUBEWEK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal domain of human Hsp90alpha by FAXS competitive binding assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.1, ALogP 4.2, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc(Cl)cc2)on1
InChIKey: ULRYEIXYTPOIKV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 374.78, ALogP 3.95, HBA 6, HBD 3, PSA 104.82, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIKey: DAESMMVDEWYEKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.33, ALogP 3.2, HBA 8, HBD 3, PSA 147.96, QED 0.43
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: MRYIXDMUJARPCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.49, ALogP 4.06, HBA 9, HBD 3, PSA 151.2, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-KRWDZBQOSA-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 217.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 by 45Ca2+ uptake assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(Br)c1O2
InChIKey: VUSLIHPWGMCAFY-KRWDZBQOSA-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 412.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.3, ALogP 5.23, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Br)c1O2
InChIKey: VUSLIHPWGMCAFY-QGZVFWFLSA-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.3, ALogP 5.23, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cc(F)cc(Cl)c3O2)CC1
InChIKey: JZJAURYLWHJLDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 457.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.84, ALogP 5.89, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIKey: JPLFYXMGASOPOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 265.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.87, ALogP 5.21, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIKey: TVHROQADBLZZQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.92, ALogP 5.48, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)Oc2c(F)cccc21
InChIKey: IAAPPNVCPZAONL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.38, ALogP 4.88, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)Oc2c(Cl)cccc21
InChIKey: CJDVKCMFOGHOJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 230.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.83, ALogP 5.39, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)Oc2c(Br)cccc21
InChIKey: WIQUXEWNCTULPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 656.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 483.28, ALogP 5.5, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)Oc2c(F)cccc21
InChIKey: CVVCHRQNLMNBBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.38, ALogP 4.76, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)Oc2c(Cl)cccc21
InChIKey: QHEARBFEUWKKAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.83, ALogP 5.27, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): O=C1CC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)Oc2c(Br)cccc21
InChIKey: TXHZNBWTOKJBAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.28, ALogP 5.38, HBA 4, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(F)c1O2
InChIKey: KIZOHGMVJGYGDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(Cl)c1O2
InChIKey: IELJAKQICRQYBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.85, ALogP 5.24, HBA 3, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(Br)c1O2
InChIKey: VMTBJCOWNOFOEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.3, ALogP 5.35, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(F)c1O2
InChIKey: BXXQDSBIEKSNGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 440.39, ALogP 4.61, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(Cl)c1O2
InChIKey: UQEATFAWAKBMKD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 456.85, ALogP 5.12, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CC(O)c1cccc(Br)c1O2
InChIKey: VUSLIHPWGMCAFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 501.3, ALogP 5.23, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(F)c1O2
InChIKey: BXXQDSBIEKSNGM-KRWDZBQOSA-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 266.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.39, ALogP 4.61, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(F)c1O2
InChIKey: BXXQDSBIEKSNGM-QGZVFWFLSA-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 CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 10 mins prior to capsaicin-challenge measured after 2 to 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 841.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.39, ALogP 4.61, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: RHKNKIIFFZIDNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 2423 nM (pChEMBL 5.619999885559082)
Descriptors: MW 322.41, ALogP 4.08, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: TUUILVUPXBNJOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 280.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.41, ALogP 5.1, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: SHXGAFKECZLLLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 666.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.39, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(F)c3O2)CC1
InChIKey: BFBIPYXYGFUKLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.39, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIKey: PXDVLLFXDIDTDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.85, ALogP 5.75, HBA 2, HBD 1, PSA 41.57, QED 0.63