lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3COc4ccc(F)cc4C3)nc12
InChIKey: JTYONDMXPITWLF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.39, ALogP 3.18, HBA 5, HBD 2, PSA 92.89, QED 0.56
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3COc4ccc(C)cc4C3)nc12
InChIKey: OVQKKYZBVKEEAC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.43, ALogP 3.35, HBA 5, HBD 2, PSA 92.89, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CC2
InChIKey: LGWIAPZIPKKEQA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.45, ALogP 3.6, HBA 5, HBD 2, PSA 92.89, QED 0.54
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3COc4ccccc4O3)nc12
InChIKey: XCQOUYJGBSOWEM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.37, ALogP 2.83, HBA 6, HBD 2, PSA 102.12, QED 0.57
Compound (SMILES): COc1cccc(OCc2nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIKey: UYTMCHWFMUYGJQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.39, ALogP 2.91, HBA 6, HBD 2, PSA 102.12, QED 0.53
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C
InChIKey: WXVIJGGWLVLLLN-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.44, ALogP 5.15, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(F)c3)nc2CCN1CC1CC1
InChIKey: RHLXQTMEYJUCHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGlu5 receptor assessed as inhibition of calcium mobilization
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.37, ALogP 3.03, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccccn1
InChIKey: JSRXJVDNUFADQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.39, ALogP 3.32, HBA 3, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccncc1
InChIKey: MPPHAVDCUHKXJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 3.32, HBA 3, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCN1CCOCC1
InChIKey: YJDYWHHWVYFFJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.41, ALogP 2.01, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3cccc(F)c3)ccc21
InChIKey: HPCFOCOTTGLLSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 265.24, ALogP 2.11, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccc(F)c(F)c3)ccc21
InChIKey: IRBCMGWXYPFYGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.23, ALogP 2.25, HBA 2, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21
InChIKey: VLJOFHKOHGIVRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.24, ALogP 2.11, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccccc3F)ccc21
InChIKey: RVOVBYRQUIAZIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 265.24, ALogP 2.11, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): O=C1NCc2cc(C#Cc3ccccc3F)ccc21
InChIKey: QVSHROHXNPJJOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.26, ALogP 2.47, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1NCc2cc(C#Cc3cccc(F)c3)ccc21
InChIKey: PFPZLALCGJVWCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 251.26, ALogP 2.47, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1NCc2cc(C#Cc3ccc(F)cc3)ccc21
InChIKey: BDKCBNKKZXWGBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 251.26, ALogP 2.47, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCC(O)CC1
InChIKey: FPDBSDNGFNDSSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 expressed in HEK293 cells in presence of glutamate EC20 concentration by Fluo-2AM dye based fluorescence analysis
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.38, ALogP 2.68, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)nc1
InChIKey: NEMHWVUKNWAKTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.33, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cc(C(C)(C)C)ccc21
InChIKey: BGKQAJKETVAKOI-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 calcium influx
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.49, ALogP 4.56, HBA 3, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2c(C3CCCCC3)cccc21
InChIKey: NVMRZBHUMZFLEI-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 calcium influx
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.49, ALogP 5.26, HBA 3, HBD 3, PSA 79.04, QED 0.57
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2c1cccc2N1CCOCC1
InChIKey: DRKFVZNNQBSDBF-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 calcium influx
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.45, ALogP 3.04, HBA 5, HBD 3, PSA 91.51, QED 0.64
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2cc(OC(F)(F)F)ccc21
InChIKey: CHVBTEZXWRYVOG-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 calcium influx
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.34, ALogP 4.11, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OCCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: OMIRFNXDMYBLLF-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 calcium influx
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2c1cccc2C(F)(F)F
InChIKey: CRCCQJDITKRXDH-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 calcium influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.34, ALogP 4.23, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2c(OC(F)(F)F)cccc21
InChIKey: XKXJVTYDGSUSKI-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 calcium influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.34, ALogP 4.11, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc2c1OCCC2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: FGVFFUSBPJFGCF-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 calcium influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2c1cccc2N1CCCCC1
InChIKey: BWUZDTXKQFBCBM-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 calcium influx
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.48, ALogP 4.2, HBA 4, HBD 3, PSA 82.28, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCO2
InChIKey: VKINZKIRILCDFD-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 calcium influx
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 322.37, ALogP 3.52, HBA 3, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2ccc(F)cc21
InChIKey: WDXRHDBNVFLNOA-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 calcium influx
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.33, ALogP 3.35, HBA 3, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCOc2ccccc21
InChIKey: JCIVLZGCUOMREG-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 calcium influx
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 308.34, ALogP 3.21, HBA 3, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2ccccc21
InChIKey: ADEBLLBBBCQCDI-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 calcium influx
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 321.38, ALogP 3.27, HBA 3, HBD 3, PSA 73.05, QED 0.68
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2ccc(F)cc21
InChIKey: FFCWGBYAHCCERO-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 calcium influx
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.37, ALogP 3.4, HBA 3, HBD 3, PSA 73.05, QED 0.67
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(C(C)(C)C)c21
InChIKey: XGZRRBPKFSGZBB-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 calcium influx
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.49, ALogP 4.56, HBA 3, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2ccc(C(C)(C)C)cc21
InChIKey: KPCFWSVQPNEWBB-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 calcium influx
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.49, ALogP 4.56, HBA 3, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2C
InChIKey: RKMYUYQIMRIBDL-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 calcium influx
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.41, ALogP 3.27, HBA 4, HBD 3, PSA 82.28, QED 0.68
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCN(Cc2ccccc2)c2ccccc21
InChIKey: CVNOORHKMWKCEI-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 calcium influx
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.48, ALogP 4.84, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCN(Cc2ccccc2)c2ccc(F)cc21
InChIKey: FCWIBYQHRCBDSA-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 calcium influx
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 415.47, ALogP 4.98, HBA 3, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2Cc1ccccc1
InChIKey: SFXDORUIZFRXSG-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 calcium influx
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.59, ALogP 6.13, HBA 3, HBD 3, PSA 73.05, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2Cc1ccccc1
InChIKey: AYMSYYHWAONOKI-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 calcium influx
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 4.84, HBA 4, HBD 3, PSA 82.28, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2CC1CCCCC1
InChIKey: XFXAXIXVJKIEKT-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 calcium influx
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 433.56, ALogP 5.22, HBA 4, HBD 3, PSA 82.28, QED 0.51
Compound (SMILES): CC(C)CCN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(Cl)c21
InChIKey: ILZMLSPSCRIAII-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 calcium influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.94, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N[C@@H]1CCOc2cc(C(F)(F)F)ccc21
InChIKey: LNRLQTQYVBBJBO-CQSZACIVSA-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 calcium influx
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.34, ALogP 4.23, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N[C@H]1CCOc2cc(C(F)(F)F)ccc21
InChIKey: LNRLQTQYVBBJBO-AWEZNQCLSA-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 calcium influx
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.34, ALogP 4.23, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OCC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: OMIRFNXDMYBLLF-QGZVFWFLSA-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 calcium influx
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OCC[C@@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: OMIRFNXDMYBLLF-KRWDZBQOSA-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 calcium influx
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc2c1OCC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: FGVFFUSBPJFGCF-QGZVFWFLSA-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 calcium influx
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc2c1OCC[C@@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: FGVFFUSBPJFGCF-KRWDZBQOSA-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 calcium influx
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.45, ALogP 4.51, HBA 3, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NHMVTTZIKOIEDD-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.43, ALogP 5.8, HBA 3, HBD 1, PSA 52.23, QED 0.51
Compound (SMILES): O=C(CCN1CCCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: IRHPSNAMOQNVJA-WIIYFNMSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.46, ALogP 6.19, HBA 3, HBD 1, PSA 52.23, QED 0.47
Compound (SMILES): O=C(CCN1CC(c2ccccc2)C1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: MQBNGWMSHDSFPJ-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.38, ALogP 5.02, HBA 3, HBD 1, PSA 52.23, QED 0.6
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: FMZZRRQPFXKQSU-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.42, ALogP 4.75, HBA 4, HBD 1, PSA 55.47, QED 0.58
Compound (SMILES): O=C(CCN1CCC(c2cc[nH]n2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: MVNJJVINZXAHPX-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.4, ALogP 4.53, HBA 4, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CCN1CCC(n2cccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NETRAXCZALLBJI-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.4, ALogP 4.46, HBA 5, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): O=C(CCN1CCC(c2cn[nH]c2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: JITIYLKFPOYPOW-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.4, ALogP 4.53, HBA 4, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2c[nH]cn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: XGMRKHKTQXMQEK-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.4, ALogP 4.53, HBA 4, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CCN1CCC(n2ccnc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: RWRBXHDREWRSCN-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 461.4, ALogP 4.46, HBA 5, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): O=C(CCN1CCC(n2nccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KHZVAEYKJNLJMD-IBGZPJMESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.39, ALogP 3.85, HBA 6, HBD 1, PSA 82.94, QED 0.62
Compound (SMILES): O=C(CCN1CCC(n2cncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YIGUHHLFNKOBNW-IBGZPJMESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.39, ALogP 3.85, HBA 6, HBD 1, PSA 82.94, QED 0.62
Compound (SMILES): O=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KZMXFPJWFSEKSY-SFHVURJKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.37, ALogP 3.25, HBA 7, HBD 1, PSA 95.83, QED 0.62
Compound (SMILES): O=C(CCN1CCC(c2ncon2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: JXQMMFJUYCLNAK-SFHVURJKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.37, ALogP 4.19, HBA 6, HBD 1, PSA 91.15, QED 0.61
Compound (SMILES): O=C(CCN1CCC(c2ccncc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KSEZHAAQISUYOG-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.42, ALogP 5.2, HBA 4, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): O=C(CCN1CCC(c2ccncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NQSRPGPNHSNDBO-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.41, ALogP 4.59, HBA 5, HBD 1, PSA 78.01, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2ncccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PIWGCGFPNPIAMO-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.41, ALogP 4.59, HBA 5, HBD 1, PSA 78.01, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2cnccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LUYSYRSQNLCVNS-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.41, ALogP 4.59, HBA 5, HBD 1, PSA 78.01, QED 0.59
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OJCDGMHBQVTOKH-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3cccnc3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: WKFMUOPTBLEHRE-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccncc3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HOQHCHFWEDZFJN-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3cnccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HAXBNHMNBZSZJB-NRFANRHFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.44, ALogP 4.64, HBA 8, HBD 1, PSA 116.93, QED 0.38
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ncccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ADPCJTCMURXGCB-FQEVSTJZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 541.44, ALogP 4.64, HBA 8, HBD 1, PSA 116.93, QED 0.38
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: IUQXTXGECLYMQG-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.52, ALogP 6.4, HBA 7, HBD 1, PSA 104.04, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIKey: PJTVIZQSPCSLHW-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.56, ALogP 5.26, HBA 8, HBD 1, PSA 125.29, QED 0.3
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)n2)cc1
InChIKey: XRBSZQSBXQMEGT-QHCPKHFHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.48, ALogP 5.55, HBA 7, HBD 2, PSA 128.45, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(CCC(=O)N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)C(=O)C3)n2)cc1
InChIKey: MTNMGHIYEXCPKP-VXLWULRPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 631.54, ALogP 4.78, HBA 8, HBD 1, PSA 142.36, QED 0.31
Compound (SMILES): CC(C)(CCCC(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: OPGJLRAOCXKVFP-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 596.56, ALogP 6.81, HBA 7, HBD 1, PSA 104.04, QED 0.24
Compound (SMILES): CCn1nc(-c2ccncc2)cc1C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
InChIKey: JVQXOLQYNONDLF-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 566.54, ALogP 6.08, HBA 6, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIKey: UTOHWSYLKKQSIB-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1cccnc1
InChIKey: NWIKPVTXURDRHZ-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): O=C(CCN1CCC(c2cc(-c3ccncc3)[nH]n2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: QYBOAAZIUWOUMW-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.48, ALogP 5.59, HBA 5, HBD 2, PSA 93.8, QED 0.33
Compound (SMILES): CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
InChIKey: NMXCKSABIWYQPI-NDEPHWFRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.57, ALogP 6.75, HBA 5, HBD 1, PSA 70.05, QED 0.24
Compound (SMILES): CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
InChIKey: PRUZMBQKWACJQU-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 623.59, ALogP 6.34, HBA 7, HBD 1, PSA 88.51, QED 0.25
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: IDTNHWABXAOVGP-WVDJIFEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 433.89, ALogP 5.8, HBA 3, HBD 3, PSA 66.15, QED 0.48
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1
InChIKey: RBEHJGHOIGQTML-IZHWHUGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.53, ALogP 6.41, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AGHYGBDPJCIVIV-ODCWNRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.51, ALogP 7.04, HBA 3, HBD 3, PSA 66.15, QED 0.31
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AHKCYKRBIXSIRI-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N(C)c1ccccc1
InChIKey: CGGZTWVBUGIESH-YHAMSUFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 475.54, ALogP 7.06, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: VSLUKKXMNNSNBH-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 525.98, ALogP 7.7, HBA 4, HBD 3, PSA 75.38, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: XGOWPHQTSIPOSD-WHDAMIPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 560.43, ALogP 8.35, HBA 4, HBD 3, PSA 75.38, QED 0.23
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NFDKLTXYOHDKAJ-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 505.52, ALogP 6.77, HBA 5, HBD 3, PSA 84.61, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: IFJGUKYWIWLDPD-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: KXBCOYPJDWNGLS-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 520.97, ALogP 7.56, HBA 4, HBD 3, PSA 89.94, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIKey: FJKHMVREYRHITR-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: RKWUBBSWFVETMO-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.55, ALogP 6.82, HBA 5, HBD 3, PSA 92.45, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1
InChIKey: JMROMRUWLLLAJR-RKOGDMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 504.58, ALogP 7.1, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from GR
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: OYVPUTMZTUBFKJ-OVRIQYAISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.64, ALogP 0.06, HBA 10, HBD 8, PSA 215.11, QED 0.13
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccc(-c3ccccc3)cc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: BYOGJWZJGWRELD-KSQAYMAHSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 700.74, ALogP 1.73, HBA 10, HBD 8, PSA 215.11, QED 0.09
Compound (SMILES): O=C(Cc1ccc(-c2ccc(F)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
InChIKey: JMZMXLMDTBVUHO-OVRIQYAISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 626.63, ALogP 0.5, HBA 9, HBD 7, PSA 194.88, QED 0.14
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIKey: LDXQYWBEDCMZJH-YVJYRJHXSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 596.63, ALogP 0.5, HBA 10, HBD 8, PSA 198.04, QED 0.14
Compound (SMILES): O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CNCc2ccc(-c3ccc(O)cc3)cc2)O[C@@](OCc2ccc(-c3ccccc3)cc2)(C(=O)O)C[C@@H]1O
InChIKey: MVHCWEQZCXSHJH-BGJYJLNOSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 23330 nM (pChEMBL 4.630000114440918)
Descriptors: MW 672.73, ALogP 2.16, HBA 10, HBD 8, PSA 198.04, QED 0.1
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC=C)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: RRABRFUTIHLDCQ-RELMKHBWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 7 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1286.57
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC=C)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: ULHJCYBSQXBBAR-IYCVMPKLSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 7 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1158.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIKey: DWKJUGUEBOOJFH-FQIZTZIXSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 3 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1132.4
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC=C)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: QNJIOTSRHQEEJI-JRJFMEHISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 7 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1229.52
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC=C)NC(C)=O)[C@@H](C)CC)C(N)=O
InChIKey: QFUIDWXJAPEKST-DJPYLBTISA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 domain 1 to 7 after 3 hrs by chemiluminescent competition assay
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 1335.54
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: HKPIWFACSRKLEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 467.59, ALogP 4.86, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: XMFVNJNIFLJNSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 502.03, ALogP 5.51, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3cc(Cl)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: CJNKIYYDXORXNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 502.03, ALogP 5.51, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3cc(C)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: NUXWSNCIGDLGKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 481.61, ALogP 5.17, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): COC1(c2cccc(CS(=O)(=O)Nc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIKey: CGKQOPCAOCOGDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.58, ALogP 4.77, HBA 7, HBD 1, PSA 117, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)Cc2cccc(C3(OC)CCOCC3)c2)c1
InChIKey: SCHTUKZESKGPOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 539.65, ALogP 5.04, HBA 7, HBD 1, PSA 100.16, QED 0.34
Compound (SMILES): COC1(c2cccc(CN(c3ccccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: QQVPHDTXMGWCCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.61, ALogP 4.88, HBA 5, HBD 0, PSA 65.07, QED 0.44
Compound (SMILES): COC1(c2cccc(CN(c3ccc(Cl)cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: JOUJSWZHVMSGGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.06, ALogP 5.54, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): COC1(c2cccc(CN(c3cc(Cl)ccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: QJAIKMCJSPKJBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.06, ALogP 5.54, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): COC1(c2cccc(CN(c3cc(C)ccc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: PAWZSNPAHOLHJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.64, ALogP 5.19, HBA 5, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): COC1(c2cccc(CN(c3ccc([N+](=O)[O-])cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIKey: GGPMFHZDIZOOTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 526.61, ALogP 4.79, HBA 7, HBD 0, PSA 108.21, QED 0.28