lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1
InChIKey: XGIUIURNWCLFNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.59, ALogP 4.63, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIKey: IPWHZFANZVSXQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.43, ALogP 5.32, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1
InChIKey: HXBTVSOIPOETFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.62, ALogP 3.87, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CN(C)CC2)cc1OC
InChIKey: DXJFJGXZNTUZPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: FOHZDTKASOAAHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.45, ALogP 5.02, HBA 2, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: DSQDJFIPMKAAEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.44, ALogP 5.39, HBA 2, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: SGMQGHSYVKSXJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.46, ALogP 5.06, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: ZIYQEALFXCILIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: SLMXNJGLKVCCJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 26320 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.33, ALogP 4.45, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): CCCCCc1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: NFYNNYWTIHEANH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.47, ALogP 5.16, HBA 3, HBD 2, PSA 65.56, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: AADBLBDNKSDEHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: OQHBZCPDRBRRLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ALVQMTIPUHDWOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.44, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.51
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: CGNMYDMPTFSYLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.46, ALogP 5.66, HBA 3, HBD 2, PSA 65.56, QED 0.46
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: SQFKPPTZMUHVSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 34870 nM (pChEMBL 4.460000038146973)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: HFOVEBXKPMCLNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.46, ALogP 4.76, HBA 2, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: DABLVTLMMGZULL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 55360 nM (pChEMBL 4.260000228881836)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: KMBADDOSUZGLRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.35, ALogP 4.48, HBA 2, HBD 3, PSA 68.36, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ROTOWNTYVRPDBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: ACXFNIABNDSHLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 18840 nM (pChEMBL 4.71999979019165)
Descriptors: MW 383.45, ALogP 5.13, HBA 2, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: CDZHAJPWVCHDAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.49, ALogP 5.32, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NMPUQWLHCXWBAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 35120 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.38, ALogP 5.04, HBA 2, HBD 3, PSA 68.36, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: LWDQBCXSBWLKRA-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 35490 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.69, ALogP 7.9, HBA 2, HBD 2, PSA 56.33, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: WAUQCMVPPHRPSG-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.68, ALogP 7.8, HBA 2, HBD 2, PSA 56.33, QED 0.21
Compound (SMILES): O=C(CCCCCCCc1ccccc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: FPINRVRBLZJXCJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 20170 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.53, ALogP 5.34, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIKey: NTWYHWVQCWADJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.45, ALogP 4.37, HBA 2, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: IJNSBNQHKKYWOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.44, ALogP 4.74, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIKey: JKCWMHBVCJOUKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.46, ALogP 4.67, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)c1
InChIKey: IFYAMRAHDMRWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ level incubated for 5 mins prior to allyl isothiocyanate addition by Fluo-4 based spectrofluorimetric analysis
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 364.45, ALogP 4.73, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1
InChIKey: NAQYYPCMJQAEFU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.89, ALogP 4.3, HBA 4, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(OCc3cccc(Cl)c3)nc2c1
InChIKey: JZVNMKYUMJAHJT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.83, ALogP 3.59, HBA 4, HBD 1, PSA 72.05, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(OCCc3ccccc3)nc2c1
InChIKey: RHDDBILRRDMZOE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.41, ALogP 2.98, HBA 4, HBD 1, PSA 72.05, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(OCC(F)(F)c3ccccc3)nc2c1
InChIKey: CHEHVHTZXDVGEH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 366.39, ALogP 3.53, HBA 4, HBD 1, PSA 72.05, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccccc3C(F)(F)F)nc2c1
InChIKey: VXACJUHDEFTVKQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 370.35, ALogP 4.17, HBA 4, HBD 1, PSA 72.05, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3cccc(C(F)(F)F)c3)nc2c1
InChIKey: NHIMISYGJARUTL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.35, ALogP 4.17, HBA 4, HBD 1, PSA 72.05, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: WRJARDLPYYSPOE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.35, ALogP 4.17, HBA 4, HBD 1, PSA 72.05, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: URKIWJNINNTIPM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.35, ALogP 4.05, HBA 5, HBD 1, PSA 81.28, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: PGEASJYTOKYMDD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 386.35, ALogP 4.05, HBA 5, HBD 1, PSA 81.28, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UJRYNKYFFYGXPW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.45, ALogP 4.82, HBA 4, HBD 1, PSA 72.05, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: ZCCCQZPSUNQXAK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.45, ALogP 4.82, HBA 4, HBD 1, PSA 72.05, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccn4)cc3)nc2c1
InChIKey: DPKUOHAURWMUFA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 379.44, ALogP 4.21, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccc4)nc3)nc2c1
InChIKey: RGFBZLBLQNVLCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.44, ALogP 4.21, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccc4)cn3)nc2c1
InChIKey: DGDJDPOOTYPSCP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.44, ALogP 4.21, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(O[C@H]3CC[C@H](c4ccccc4)CC3)nc2c1
InChIKey: HUQQIGOAVHTHBH-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.5, ALogP 4.46, HBA 4, HBD 1, PSA 72.05, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: PDRIGQUJHBDZPA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.48, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(C(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: UPDAODXFBMJRPF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 390.46, ALogP 4.25, HBA 4, HBD 1, PSA 79.89, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(C(F)(F)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: RJWPSADBPHPZQU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.46, ALogP 5.16, HBA 3, HBD 1, PSA 62.82, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(C3(c4ccc(-c5ccccc5)cc4)CC3)nc2c1
InChIKey: AKBZSYMZMOXGJC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY-Y5 receptor
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.52, ALogP 5.1, HBA 3, HBD 1, PSA 62.82, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIKey: XXUFIKUZGVRKIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: FFIUCGJKBPFIIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): COc1cc(-c2cc(NC(C)=O)nc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: KXEBOASEBSCFDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.49, ALogP 3.82, HBA 9, HBD 1, PSA 110.26, QED 0.5
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: FTOVEJOOHOXJAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.57, ALogP 5.07, HBA 6, HBD 1, PSA 77.46, QED 0.5
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: HQTZZWHUSIYTDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.47, ALogP 4.46, HBA 6, HBD 1, PSA 77.46, QED 0.66
Compound (SMILES): COc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: GOUYMHDDFNCEJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): CCc1ccc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c1
InChIKey: NIRMMTQJLKPRRA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 4.71, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CCOc1ccc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c1
InChIKey: WOYXKUQXIVXQOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 4.55, HBA 5, HBD 1, PSA 68.23, QED 0.74
Compound (SMILES): CCCOc1ccc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c1
InChIKey: PUQIPYMVFFGWDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.55, ALogP 4.94, HBA 5, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): Cc1cccc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc2c(c1)OCO2
InChIKey: WICRMNZBKVGVSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 4.46, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): Cc1ccc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c1
InChIKey: FKTXLFGWWUTSQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 4.46, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CC1CC(C)CN(C(=O)CC(c2ccc3c(c2)OCO3)c2c(O)cccc2Oc2ccccc2)C1
InChIKey: QVPXGSHAJCEGRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 5.94, HBA 5, HBD 1, PSA 68.23, QED 0.48
Compound (SMILES): CC1CC(C)CN(C(=O)CC(c2ccc3c(c2)OCO3)c2c(O)ccc3ccccc23)C1
InChIKey: GHIZAPNFTRDBKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.53, ALogP 5.3, HBA 4, HBD 1, PSA 59, QED 0.61
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccccc2OC)c(OC)c1
InChIKey: ABVAVJCJOQVKPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): Cc1ccc(C(CC(=O)N2CC(C)CC(C)C2)c2c(O)ccc3ccccc23)cc1
InChIKey: NDXFAXFPWSKNFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulation of ROR-gamma Gal4-DBD-NR-LBD (unknown origin) expressed in HEK293T cells assessed as repression of transcriptional activity after 20 hrs by luciferase assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.55, ALogP 5.88, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZLZJYPLAARWUEF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 448.96, ALogP 4.37, HBA 7, HBD 1, PSA 77.31, QED 0.6
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(CC#N)c3)ccn2)ccc1N1CCN(C)CC1
InChIKey: BXCCJKYWJVBVGD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Competitive binding affinity to TNIK (unknown origin) in presence of ATP
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.53, ALogP 4.32, HBA 6, HBD 1, PSA 64.42, QED 0.65
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1
InChIKey: YTRKGSFSZXFLJT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 1, PSA 64.42, QED 0.7
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: QABZWIZUOWNALE-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 1, PSA 64.42, QED 0.7
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1
InChIKey: GOMSKBLQVUFHHS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 4.13, HBA 7, HBD 1, PSA 73.65, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1
InChIKey: OEJWLFFGGRLKTR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.96, ALogP 4.91, HBA 6, HBD 1, PSA 49.86, QED 0.59
Compound (SMILES): COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCOCC1
InChIKey: WYFRHLVGTKZBGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.46, ALogP 4.21, HBA 6, HBD 1, PSA 70.41, QED 0.71
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: FOWKPAQNTXMWQQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.46, ALogP 4.21, HBA 6, HBD 1, PSA 70.41, QED 0.71
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: JKDVQSBZXOTCNO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 4.22, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): COc1cc(Nc2cc(-c3ccc(C#N)cc3)ccn2)ccc1N1CCOCC1
InChIKey: NIPBOAVGKUKGLT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 4.21, HBA 6, HBD 1, PSA 70.41, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: GGIBPOCMZCLEEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.92, ALogP 5, HBA 6, HBD 1, PSA 55.85, QED 0.6
Compound (SMILES): COc1ccc(F)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: RFZDGPIOKDAECB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 409.46, ALogP 4.49, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COc1ccc(C(F)(F)F)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: YHMCLJVLKPGWEY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.47, ALogP 5.36, HBA 6, HBD 1, PSA 55.85, QED 0.54
Compound (SMILES): COc1cc(C#N)cc(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)c1
InChIKey: AGPQQUHGXGMBGH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.48, ALogP 4.22, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)c(F)c2)c1
InChIKey: KXMSGPHFWCUEMO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells by beta-lactamase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.54, ALogP 5.04, HBA 6, HBD 1, PSA 64.42, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(CCN3CCOCC3)cc2)c1
InChIKey: ITQOLEAFQJRNAT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.94, ALogP 5.03, HBA 5, HBD 1, PSA 46.62, QED 0.58
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PDXPPBBOOBHYGL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.57, ALogP 3.67, HBA 10, HBD 0, PSA 111.39, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(-n3cncn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: WEPVJCFKSJZVKD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.58, ALogP 4.28, HBA 9, HBD 0, PSA 98.5, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: MWFAGJFHJCXSLR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.53, ALogP 3.42, HBA 10, HBD 0, PSA 111.39, QED 0.53
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: KIAOXWICDUNQFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.54, ALogP 3.57, HBA 10, HBD 0, PSA 111.39, QED 0.51
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: IIFVGCYKIYSUQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.56, ALogP 3.81, HBA 10, HBD 0, PSA 111.39, QED 0.52
Compound (SMILES): Cc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: VARCYYDABPMLBA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.57, ALogP 4.15, HBA 7, HBD 0, PSA 88.1, QED 0.61
Compound (SMILES): Cc1c(Oc2ccc(-n3cncn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PPICGTVUHWHTSZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.57, ALogP 4.42, HBA 9, HBD 0, PSA 98.5, QED 0.51
Compound (SMILES): Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)cc2)n1
InChIKey: OLHPKUPQTKGJTN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.61, ALogP 4.59, HBA 9, HBD 0, PSA 98.5, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorescence assay
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorescence assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorescence assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: UBKCVLVAEFXGTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.58, ALogP 2.93, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1
InChIKey: KZKOIZXRAQJRPY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)s1
InChIKey: AEIHOULIOWEFLO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: SSEDQERECATUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.6, ALogP 2.89, HBA 10, HBD 2, PSA 133.13, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(O)cc3)ncc2C#N)s1
InChIKey: YVRLFXOPNVVCQT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: QRTGRZYUIZLJET-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 6185 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.66, ALogP 4.38, HBA 9, HBD 2, PSA 109.34, QED 0.37