lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1C(F)(F)F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: MYRVEJVBSJCBQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 536.66, ALogP 7.63, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1OC(F)(F)F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: INKGXLQSNMDSHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.66, ALogP 7.51, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1SC(F)(F)F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: RNEHFYFKSBLLKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 568.73, ALogP 8.23, HBA 4, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): CCCCCCCN(C(=O)Nc1cccc(F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: RCYHQVAMWMWOCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.65, ALogP 6.75, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): CCCCCCCN(C(=O)Nc1cccc(Cl)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: UDBFAMGHDXWEHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.11, ALogP 7.27, HBA 3, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CCCCCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: MOSXKNXXSVFGPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 536.66, ALogP 7.63, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(C(=O)Nc1cccc(OC)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: NKNMHORCFVBSHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.69, ALogP 6.62, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(OC)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: YWDDPNCOYGCBKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 498.69, ALogP 6.62, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: RPBJYMDVAPTXDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 536.66, ALogP 7.63, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(SC)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: ZUMFUORFNNEQAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.76, ALogP 7.34, HBA 4, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: UGKSJSQWWYNKGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.73, ALogP 8.23, HBA 4, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: GIHIOICDSCNLEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.74, ALogP 7.74, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: HBOHXSNYOCNGPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.73, ALogP 6.68, HBA 4, HBD 2, PSA 72.88, QED 0.25
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: GOSZSPLAAYPFSQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 552.66, ALogP 7.51, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: GOSZSPLAAYPFSQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.66, ALogP 7.51, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: GOSZSPLAAYPFSQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 552.66, ALogP 7.51, HBA 4, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): CC(C)(Sc1ccc2c(c1)CC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O
InChIKey: CZJAPAIWDHFJDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.47, ALogP 4.83, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): CC(C)(Sc1ccc2c(c1)C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O
InChIKey: CZJAPAIWDHFJDF-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.47, ALogP 4.83, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): CC(C)(Sc1ccc2c(c1)C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O
InChIKey: CZJAPAIWDHFJDF-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.47, ALogP 4.83, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: PCUNZQFECZBOOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.5, ALogP 5.17, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AHHRDMWAAXCONK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.52, ALogP 5.56, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AHHRDMWAAXCONK-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.52, ALogP 5.56, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AHHRDMWAAXCONK-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.52, ALogP 5.56, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: MVLSUCQUVLPYIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.61, ALogP 5.79, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: FGADWAMIKFXIIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.59, ALogP 6.28, HBA 4, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: MSGOOQGXEBKSLS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 441.6, ALogP 4.73, HBA 4, HBD 2, PSA 72.88, QED 0.61
Compound (SMILES): CCN(C(=O)N(C)c1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: ONJFGRBKPNRQCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 5.59, HBA 4, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): CCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: PWWVAJIRZRPBSD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.55, ALogP 5.95, HBA 4, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): CCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: URMICMHZDOXQQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.58, ALogP 6.34, HBA 4, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): CCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: YNHXCDQEDSNQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.66, ALogP 6.57, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): CCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: ZCSQRIUSNYWMRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.65, ALogP 7.06, HBA 4, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): CCCCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: YKWASLSWJYNXIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 469.65, ALogP 5.51, HBA 4, HBD 2, PSA 72.88, QED 0.47
Compound (SMILES): CCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: LPIOWSAERUUNFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 524.61, ALogP 6.73, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCCCN(C(=O)NC1Cc2ccc(SC(C)(C)C(=O)O)cc2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: SFXGUQFVLCSTRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.61, ALogP 6.41, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: VFIJWZGAHBZYDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.69, ALogP 6.96, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: JTHIGAJBJXDELA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 540.67, ALogP 7.45, HBA 4, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CCCCCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: IRZVMWFMJNYYLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.68, ALogP 5.9, HBA 4, HBD 2, PSA 72.88, QED 0.33
Compound (SMILES): CCCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: MEUQDLXXQPPYAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 538.63, ALogP 7.12, HBA 4, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CCCCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: HKRMDWUCOQXZDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.72, ALogP 7.35, HBA 3, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CCCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AUYMQQZRLPEWIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.7, ALogP 7.84, HBA 4, HBD 2, PSA 69.64, QED 0.22
Compound (SMILES): CCCCCCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: WJUQFNQTBCRQQU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.71, ALogP 6.29, HBA 4, HBD 2, PSA 72.88, QED 0.28
Compound (SMILES): CCCCCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: SIUYKLSDFIWNAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.69, ALogP 7.9, HBA 4, HBD 2, PSA 78.87, QED 0.19
Compound (SMILES): CC(C)N(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: FNHBIQMUFPWCLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.55, ALogP 5.95, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CC(C)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: OZOLMCRNOXGXAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 510.58, ALogP 6.2, HBA 4, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CC(C)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: NXGNAXMAPGMFRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 524.61, ALogP 6.59, HBA 4, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): COCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: SWOPRZXVWFJBNG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 512.55, ALogP 5.19, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CC(C)(Sc1ccc2c(c1)CC(N(CCCC(F)(F)F)C(=O)Nc1ccc(OC(F)(F)F)cc1)C2)C(=O)O
InChIKey: JLMCOZPWFDAIPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 564.55, ALogP 6.88, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1C)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: AUOVXHGBDNWWAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.55, ALogP 5.87, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1Br)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: WUPWRQQPRLHFIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.42, ALogP 6.32, HBA 4, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: RCPIUTPSFYISEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.97, ALogP 6.22, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CCN(C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: OICMCEOCBRCMNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 561.42, ALogP 6.32, HBA 4, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: WHAAPCGHVWVUEX-GGWOSOGESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 273.33, ALogP 2.76, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O
InChIKey: MYRPIYZIAHOECW-SAIXKJTDSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Binding affinity to influenza A virus A/WSN/33 (H1N1) Hemagglutinin by surface Plasmon resonance assay
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 323.4, ALogP 2.61, HBA 2, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O
InChIKey: DIKMWTRJIZQJMY-CYFREDJKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.65, ALogP 5.19, HBA 2, HBD 3, PSA 73.99, QED 0.47
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2)O1
InChIKey: ILSJICRXKSNXIV-UONOGXRCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.3, ALogP 1.95, HBA 4, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): Nc1n[nH]c(=O)c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NAOREVRHIFWESW-KVQBGUIXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase
Measurement: Ki = 12140 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.24, ALogP -1.66, HBA 8, HBD 4, PSA 139.28, QED 0.51
Compound (SMILES): Nc1n[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c12
InChIKey: NBOYANBIEGQORB-KVQBGUIXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase
Measurement: Ki = 52010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 267.24, ALogP -1.66, HBA 8, HBD 4, PSA 139.28, QED 0.51
Compound (SMILES): Nc1n[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GAGANCWLXBDDLP-KAFVXXCXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase
Measurement: Ki = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 283.24, ALogP -2.69, HBA 9, HBD 5, PSA 159.51, QED 0.4
Compound (SMILES): Nc1n[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12
InChIKey: NYRRHWOJWZQWQZ-KAFVXXCXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase
Measurement: Ki = 51440 nM (pChEMBL 4.289999961853027)
Descriptors: MW 283.24, ALogP -2.69, HBA 9, HBD 5, PSA 159.51, QED 0.4
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O
InChIKey: GVVVEKSVCAGUTP-GDNBJRDFSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Binding affinity to influenza A virus A/WSN/33 (H1N1) Hemagglutinin by surface Plasmon resonance assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 1.25, HBA 2, HBD 3, PSA 81.51, QED 0.63
Compound (SMILES): N/N=C(\N)c1c(C(=O)NN)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KPJFGMVACWBPRG-KAFVXXCXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase
Measurement: Ki = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.29, ALogP -4.32, HBA 10, HBD 7, PSA 207.26, QED 0.09
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.77, ALogP 4.43, HBA 6, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: DJDFKPIUUFKRNI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.77, ALogP 5.16, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)Nc3cccc(C)c3)o2)cc1
InChIKey: OYINDXYEWWOYJC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.38, ALogP 4.91, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(C#N)cc3)o2)c1
InChIKey: WKHNOPNLWLSUBU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: CNFVTGOGEPWRJO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.32, ALogP 5.41, HBA 3, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)o2)c1
InChIKey: IAVGDMHOLZCTBP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.42, ALogP 3.91, HBA 4, HBD 1, PSA 76.38, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(C#N)c3)o2)c1
InChIKey: TZPWIPWITVWYPT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1
InChIKey: SXOULJFZLXEMCT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.32, ALogP 5.53, HBA 2, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2coc(-c3ccc(Cl)cc3)c2)c1
InChIKey: IIFLBSPFMNFHBT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.77, ALogP 5.16, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)co2)c1
InChIKey: PFYSJOOYFVVVCF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.77, ALogP 5.16, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): Cc1cccc(N/C(=N/C#N)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: XQWLRVUWANJCSB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.79, ALogP 5.25, HBA 3, HBD 1, PSA 61.32, QED 0.4
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: VKVGXZVKRLBKHA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.8, ALogP 4.84, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: QESGWRHFHOIOFV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.24, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: SQIWGOKGJIVYID-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.85, ALogP 4.69, HBA 4, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C2=NCCO2)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: HYGDVQUWLNEKQY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.8, ALogP 4.63, HBA 4, HBD 1, PSA 63.83, QED 0.73
Compound (SMILES): N#CCc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: UMENCAWCXPNLLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.78, ALogP 4.92, HBA 3, HBD 1, PSA 66.03, QED 0.74
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1
InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.79, ALogP 4.87, HBA 4, HBD 1, PSA 60.7, QED 0.71
Compound (SMILES): CN1CCc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc21
InChIKey: GHZMGTAOVOLKRX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.82, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CN1CCOc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)ccc21
InChIKey: QNZPSPBILYUMMU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 368.82, ALogP 4.68, HBA 4, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): CN1CCCc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)ccc21
InChIKey: JQDQZOXTHDIVIV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.85, ALogP 5.23, HBA 3, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: MGDBZNLDOYTHOG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OVESJEVEMVKRJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.78, ALogP 5.33, HBA 2, HBD 2, PSA 58.03, QED 0.53
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: NDSSZZIINCIIEA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 312.76, ALogP 4.56, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccn1
InChIKey: JULTVCVBNILRCH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.76, ALogP 4.56, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: MIJSDLWKDQTMIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.8, ALogP 5.19, HBA 2, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: CEKBOFCQHHPDJK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.83, ALogP 3.77, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCOCC1
InChIKey: HNHRDYWSUVNYTP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 291.73, ALogP 3.07, HBA 3, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: FTQYGEYRXKSJCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 452.1, ALogP 4.82, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC(NC(=O)Nc1cccc3[nH]ncc13)C2
InChIKey: JMWSQSYRBYDBND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 4.15, HBA 2, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): CC(C)(CO)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: YZZVNCQNKVSHRD-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.45, ALogP 3.64, HBA 3, HBD 4, PSA 90.04, QED 0.57
Compound (SMILES): COC(=O)C(N)CCCNC(=N)N[N+](=O)[O-]
InChIKey: KCWZGJVSDFYRIX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.23, ALogP -1.43, HBA 6, HBD 4, PSA 143.37, QED 0.11
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: IYLHYGYMFPEIIC-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 591.72, ALogP 5.03, HBA 7, HBD 4, PSA 135.87, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)cc1
InChIKey: CEJWZMUHUBUOBC-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: JITIKAAYUHJSMC-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 552.68, ALogP 4.55, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: FHQKAGIQMMQMOI-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 611.71, ALogP 6.01, HBA 7, HBD 3, PSA 122.74, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: HMZAFKAYQKZMRO-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 572.67, ALogP 5.52, HBA 7, HBD 2, PSA 106.95, QED 0.21
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: SQCPYKLNMXWOBC-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 558.64, ALogP 5.47, HBA 7, HBD 2, PSA 106.95, QED 0.23
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: XMOYQAGVHOQCEU-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.67, ALogP 6.07, HBA 5, HBD 2, PSA 88.49, QED 0.22
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: WALBKNMFYJIZBI-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 565.68, ALogP 6.49, HBA 5, HBD 3, PSA 104.28, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: VLUCLEMHBAEFEC-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 581.68, ALogP 6, HBA 6, HBD 3, PSA 113.51, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: YLIRAAGGGOHKJM-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.64, ALogP 5.52, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): O=C(N[C@H](c1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)c1ccccn1
InChIKey: CHHXCTBOTKTHGB-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 498.59, ALogP 5.45, HBA 5, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): O=C(N[C@H](c1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)c1ccccn1
InChIKey: NDCGZZICLXIXQT-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.63, ALogP 5.93, HBA 5, HBD 3, PSA 104.28, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccncc2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: RYDUKESVELFMOH-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.67, ALogP 5.52, HBA 7, HBD 2, PSA 106.95, QED 0.21
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccncc2)c2c[nH]c3ccccc23)cc1
InChIKey: NTTWMNHXNFLBHZ-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.67, ALogP 6.07, HBA 5, HBD 2, PSA 88.49, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccncc2)c2c[nH]c3ccccc23)cc1
InChIKey: VJAGFYXUPKFUDZ-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.64, ALogP 5.52, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: GPBBQJBXTDZSOZ-PSXMRANNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 625.73, ALogP 5.93, HBA 7, HBD 3, PSA 122.74, QED 0.15
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: JIJKAHSGCPDLNM-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.67, ALogP 5.39, HBA 7, HBD 2, PSA 106.95, QED 0.22
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: QOEPYDKDFFRKHQ-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 554.7, ALogP 6, HBA 5, HBD 2, PSA 88.49, QED 0.21
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: AWYMMDJZZHLIMY-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 579.71, ALogP 6.42, HBA 5, HBD 3, PSA 104.28, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: MCCDKCTZMIBOAJ-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.71, ALogP 5.93, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2ccccn2)c2c[nH]c3ccccc23)cc1
InChIKey: YKVSSHKRYNGMTM-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.67, ALogP 5.44, HBA 6, HBD 2, PSA 97.72, QED 0.22