lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(CC)c1=O
InChIKey: LVJZGUGUGLKALQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 369.43, ALogP 1.95, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O
InChIKey: PPRZHNSRMLLZKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cccc(OC)c2)n(CC)c1=O
InChIKey: AEBWPOSDBZMZEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O
InChIKey: PHUMLXXVWRRNNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CC)c1=O
InChIKey: NPULWNSWLMOQMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.51, ALogP 1.87, HBA 9, HBD 0, PSA 83.52, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIKey: MTVWPIKSKRYWRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 1.88, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O
InChIKey: RTDGYMYGKPIVNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.45, ALogP 1.94, HBA 7, HBD 0, PSA 65.06, QED 0.85
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCN2CCCCC2)n(CC)c1=O
InChIKey: SACMGJBJYOQXHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.49, ALogP 1.1, HBA 8, HBD 0, PSA 68.3, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
InChIKey: ATFPJVIIIFNWBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
InChIKey: DGUXGRPTASYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: RJKUSJUUVVMMMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: WRPMRWOBRNCHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XKLZYWHDWOKHAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: ZHFFQAOQHPYQBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccc(Cl)c2)n(C)c1=O
InChIKey: SZYMIXUSFLOHHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: VLOOMVYYAMOVKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.29, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: JOGQAQJIYJZZIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: OAGXGJQRRLTTRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.95, ALogP 0.65, HBA 9, HBD 0, PSA 88.61, QED 0.56
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: GPLJHNLLDGQNDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DGNMYXGLQJVLLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: WGGWRKFUAXNQEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: AXFIBHMJKBPZTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.39, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O
InChIKey: JPSHMMIAEATEIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O
InChIKey: IBNPMFWURGXLHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIKey: VGXFESCMULLWNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.38, ALogP 0.34, HBA 8, HBD 0, PSA 77.95, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: AGZVWXGMVQOACX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 355.42, ALogP 1, HBA 8, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: JPWWLARJGBYSLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.42, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: WXFOODWTBXEZGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.42, ALogP 0.69, HBA 8, HBD 1, PSA 85.29, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O
InChIKey: POSAETBGNVHIOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.45, ALogP 0.99, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIKey: MBNOCJYUIBWAQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 1.01, HBA 10, HBD 0, PSA 92.75, QED 0.49
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cccs2)n(C)c1=O
InChIKey: ITEITABOOPXFSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 369.45, ALogP 1.04, HBA 8, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: VIELPDBTJAVHAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.36, ALogP 0.29, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: LSVIGDGSTBSSRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.42, ALogP 1.07, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIKey: WQKHTVIZZFNQSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.39, ALogP -0.08, HBA 8, HBD 0, PSA 74.29, QED 0.73
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: JGAXLZVTNMDVRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.44, ALogP 1.32, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: ZGNSJTKYFPAARE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.53, ALogP 1.4, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIKey: ODHTZSWVQCWNPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.39, ALogP 2.08, HBA 7, HBD 0, PSA 65.06, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CC)c1=O
InChIKey: QXTXSAISAPWLPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.4, ALogP 1.65, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O
InChIKey: JNILKZBFDIKTIT-IOOBAMJDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 300.36, ALogP 1.04, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: DIUGFASVSFQUSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 353.36, ALogP 1.21, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O
InChIKey: LLHBPYMLCGCMOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.39, ALogP 1.08, HBA 8, HBD 0, PSA 74.29, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIKey: QCNBBPGRAQMBJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.26, ALogP 1.83, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)cc(OC)c2)n(C)c1=O
InChIKey: HDWCQZONLVDJQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.42, ALogP 1.09, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIKey: JEAZQBXVMIQRBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 377.45, ALogP 2.2, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.34, ALogP 3.59, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CC[C@@H](Cn1ccc2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: RXEIQMFFHIVGLD-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.34, ALogP 4.29, HBA 4, HBD 2, PSA 77.12, QED 0.59
Compound (SMILES): CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: HHJSGMINRSKVLO-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.37, ALogP 4.6, HBA 4, HBD 2, PSA 77.12, QED 0.57
Compound (SMILES): CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: KLTYQAJNDLZNSD-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.35, ALogP 4.16, HBA 5, HBD 2, PSA 100.91, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1.Cl
InChIKey: OJYDTTFFDHJUIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.55, ALogP 5.33, HBA 7, HBD 2, PSA 106.73, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: VKRRGKOVGYHCBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 523.52, ALogP 5.02, HBA 7, HBD 2, PSA 106.73, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: UUDQJODJTHYBOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIKey: GVVAOKGDOGVPSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.51, ALogP 4.41, HBA 8, HBD 2, PSA 119.62, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1
InChIKey: GLHCZNFHZBSVML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 538.54, ALogP 4.72, HBA 8, HBD 2, PSA 119.62, QED 0.31
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: JFRXDVGOZQPQTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 527.52, ALogP 3.75, HBA 9, HBD 2, PSA 124.55, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIKey: KMSULJIFXXDZAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.53, ALogP 3.61, HBA 9, HBD 2, PSA 124.55, QED 0.35
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCCCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SYMFPMGEVCPXSZ-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.54, ALogP 3.47, HBA 6, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FDBSFRHJILHTNZ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.49, ALogP 4.68, HBA 6, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccc(OC)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VDZKYCXBCMIQDA-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2ccccc2OC)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OPZZIKZUGSMEPY-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.52, ALogP 3.66, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NPVXOWLPOFYACO-XUTJKUGGSA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 463.59, ALogP 3.52, HBA 8, HBD 4, PSA 116.99, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: SXFSYTYYYGDVGV-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.53, ALogP 4.92, HBA 8, HBD 1, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O
InChIKey: AVMNJGDJGHSQDP-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 403.41, ALogP 3.72, HBA 8, HBD 1, PSA 119.84, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
InChIKey: LFQPSYVCDJPKQH-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate measured for 30 mins by spectrophotometry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 375.47, ALogP 4.49, HBA 7, HBD 0, PSA 69.4, QED 0.49
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Br)cc1
InChIKey: BATJFTXGUXZDCD-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.21, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#Cc1cccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)c1
InChIKey: WYWJXUCUGLNADY-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: DKYVWDSJKVMXJP-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 22510 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: XAUBWUDBHMPSMA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.29, ALogP 1.16, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SNWSTRLFSXYKCV-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.33, ALogP 1.33, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YIYAUIWJPDJXEC-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.33, ALogP 1.03, HBA 4, HBD 1, PSA 79.35, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OYKDECMLAVKBFF-DRZSPHRISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.3, ALogP 0.93, HBA 5, HBD 1, PSA 113.26, QED 0.66
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWMPHWQJWJIWRD-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: QZUHEQMCWQKTCL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.41, ALogP 2.32, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MPZCONICLYEKDC-BJLQDIEVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 367.42, ALogP 2.6, HBA 4, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): N#Cc1ccccc1C[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VYTUASFSWGVHCR-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.31, ALogP 0.89, HBA 4, HBD 1, PSA 93.91, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1F
InChIKey: UPJTZJORKZXCFX-GVXVVHGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.28, ALogP 1.3, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UFKZUCRYERHLMO-RVBZMBCESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)c(F)c1F
InChIKey: LMCNNCISVGRBQK-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(F)cc(F)c1F
InChIKey: MHAGASFEHUMNPA-NHCYSSNCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 315.27, ALogP 1.44, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIKey: JQLMKWYRGJOXCT-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 261.3, ALogP 1.21, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZQOHJGSXRCLPJQ-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 257.34, ALogP 1.38, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: FMRJGYVHQYUQQA-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 273.34, ALogP 1.08, HBA 4, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: AYKSOEXCVFOICI-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 268.32, ALogP 0.94, HBA 4, HBD 1, PSA 93.91, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: GDZULVVMSYNSCL-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.31, ALogP 2.09, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIKey: OTVKZDRXHQJCHN-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.75, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIKey: ADMQZTMBHHMHME-PWSUYJOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.38, ALogP 1.38, HBA 5, HBD 2, PSA 99.06, QED 0.81
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIKey: QPFQLSLZNYYLMR-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.49, ALogP 1.92, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIKey: MVVWHFANGJCLOH-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.94, ALogP 2.57, HBA 5, HBD 1, PSA 107.34, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIKey: WXMASBJALYNWOI-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.99, ALogP 2.84, HBA 5, HBD 1, PSA 107.34, QED 0.72
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIKey: TVMZJVODJJLVJA-OCCSQVGLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.87, ALogP 1.28, HBA 5, HBD 1, PSA 107.34, QED 0.83
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIKey: MRPOFLZJROJSLV-BRWVUGGUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 405.48, ALogP 0.35, HBA 6, HBD 1, PSA 116.57, QED 0.71
Compound (SMILES): CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
InChIKey: XRXXKWOKXISVCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.93, ALogP 5.96, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RTHMHPHETQFWGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XCJCRDUPVLFMDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 499.33, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
InChIKey: OZBSSKGBKHOLGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused ROR alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.41, ALogP 3.52, HBA 6, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc3c(s2)CCc2cc(OC)ccc2-3)n1)C(=O)O
InChIKey: HXVCFWQPVFGPII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.09, ALogP 6.62, HBA 8, HBD 2, PSA 97.23, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)c(F)c3)cs2)n1)C(=O)O
InChIKey: NBDVIFBREKXVQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O
InChIKey: WHPKZOOGSDASKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.03, ALogP 6.42, HBA 9, HBD 2, PSA 131.14, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O
InChIKey: STHHWRMRUPLWFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 555.95, ALogP 7.58, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: XTFGRKCWJGQLHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.47, ALogP 7.17, HBA 7, HBD 2, PSA 88, QED 0.13