lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: WLHSXLFNWGZUFE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 356.36, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(F)(F)F
InChIKey: GODVLDDDFMZIIA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 370.39, ALogP 5.04, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: BTGHSCPZVVEEBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: AQDSKRXMNKMXJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.85, ALogP 3.06, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: MIFLVYXEQSRHTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.85, ALogP 3.06, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: HBCFYZRDPWRKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.31, ALogP 3.17, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCc1ccccc1)C(F)(F)F
InChIKey: RGFOLWPFGMUETK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 384.41, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: FBTKQDTWXVKYAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.31, ALogP 3.17, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F
InChIKey: JMCNSTVMYJKSPB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 740 nM (pChEMBL 6.13100004196167)
Descriptors: MW 398.44, ALogP 5.82, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: ZCQPOBYGONRNAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.41, ALogP 3.42, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: JHBBHOBPEAOEFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.44, ALogP 2.75, HBA 5, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3F)c3cccnc32)C1
InChIKey: KJXRVQNIBNKBRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: FTYFZKOXBSFMGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccc(F)cc3)c3cccnc32)C1
InChIKey: LQWCCRCRJPTNGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3Cl)c3cccnc32)C1
InChIKey: XUWDAWJSAQOYPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1
InChIKey: SQIGGQMSAKYOHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccc(Cl)cc3)c3cccnc32)C1
InChIKey: NXTNPTMFPFGUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1
InChIKey: AZMWVAJCQCQPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.33, ALogP 3.51, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: IIIUJAFGZIWHQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 355.46, ALogP 3.14, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: KKHSRRAAPRDEAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.45, ALogP 3.27, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1
InChIKey: FHAUPUNSUCKXJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.91, ALogP 3.79, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)s1)c1cn(C2CCNC2)c2ncccc12
InChIKey: VZQAAXLQPHFJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.91, ALogP 3.26, HBA 6, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1C)C(F)(F)F
InChIKey: ZEBDSSZIANSDED-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1130 nM (pChEMBL 5.947000026702881)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1cccc2cccnc12
InChIKey: SRQPELDDXIRLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.46, ALogP 2.95, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C)c1)C(F)(F)F
InChIKey: ZVKVUVICAMRYKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)cc1)C(F)(F)F
InChIKey: LQBYHZIKWGDYLT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: UEJRENXOUHNGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 341.44, ALogP 2.79, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: ZTPFZEHJSYONHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.49, ALogP 3.53, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1F)C(F)(F)F
InChIKey: RTCUXJJKVDNESS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.38, ALogP 5.18, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1Cl)c1cn(C2CCCNC2)c2ncccc12
InChIKey: TXYHQHSGNGSQQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.88, ALogP 3.45, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: ASKBSODPKRADGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.88, ALogP 3.45, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: KPALTMJMYGUHON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.88, ALogP 3.45, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3ccc(Cl)cc3)c3cccnc32)C1
InChIKey: VBAYXQXQQKHIHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.91, ALogP 3.79, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1Cl)C(F)(F)F
InChIKey: KTOKJEZDHROXCU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccc(Cl)cc3)c3cccnc32)C1
InChIKey: ALCXYHPCAIHWAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.94, ALogP 4.18, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1Br)C(F)(F)F
InChIKey: LJCMSDCZMOFRFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 512 nM (pChEMBL 6.290999889373779)
Descriptors: MW 449.28, ALogP 5.8, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)c3ccc(Cl)cc3)c3cccnc32)C1
InChIKey: BWMGZQWVZZKPMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.96, ALogP 4.57, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Cl)c1)C(F)(F)F
InChIKey: PNAJZOSKCGZBFF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: DJHAAKDZLZSXFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 409.43, ALogP 3.81, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: QRDSTOMHXWGYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.43, ALogP 3.81, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cccnc32)C1
InChIKey: LTLJCRZLNGLYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.46, ALogP 4.15, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: OOEODGKGTGXKMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.33, ALogP 3.56, HBA 5, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cn(C2CCCNC2)c2ncccc12
InChIKey: RBISNFWRLAJWTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.43, ALogP 2.93, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C#N)c1)C(F)(F)F
InChIKey: KDMGOYHSUFIUAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.4, ALogP 4.91, HBA 3, HBD 1, PSA 53.25, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIKey: AGGMHZBJHNUETP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: DOJKPUAGTKRXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.43, ALogP 2.93, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): COc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1
InChIKey: MPRNSLKNQGUKGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 1420 nM (pChEMBL 5.8480000495910645)
Descriptors: MW 400.41, ALogP 5.05, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: YDMXRHFTXAEAFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.45, ALogP 3.27, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: LHUQHKKDQOYQIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.48, ALogP 3.67, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: FYWUYEAPDIKEAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.51, ALogP 4.05, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CC(C)N1CCCC(n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1
InChIKey: OAINFPLVHRTSJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.41, ALogP 4.68, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: FIACVOPAQZIBSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.33, ALogP 4.1, HBA 5, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1
InChIKey: BHHPHVUPDJBAGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.35, ALogP 4.44, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1
InChIKey: OICGVXLPTHENOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.38, ALogP 4.83, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: XNJBCLZUQVQMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.91, ALogP 3.51, HBA 6, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3ccc(Cl)s3)c3cccnc32)C1
InChIKey: VFSSAOMALPZMID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.94, ALogP 3.85, HBA 6, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccc(Cl)s3)c3cccnc32)C1
InChIKey: DAXDQRIJYKHPKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.96, ALogP 4.24, HBA 6, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C=O)cc1)C(F)(F)F
InChIKey: CCMNCWDOPDWHKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.4, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1)C(F)(F)F
InChIKey: GAKWAQHHESGFAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.4, ALogP 4.91, HBA 3, HBD 1, PSA 53.25, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc2ccccc12)C(F)(F)F
InChIKey: YTDDWWZHOSEAOO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.45, ALogP 6.19, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc2ccccc2c1)C(F)(F)F
InChIKey: MHSIIOXPCQMXQE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.45, ALogP 6.19, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: NYXTVKKWHZOSOD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.45, ALogP 3.2, HBA 3, HBD 3, PSA 117.89, QED 0.22
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1)C(F)(F)F
InChIKey: UZSAWQCKBUFFQD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 354 nM (pChEMBL 6.451000213623047)
Descriptors: MW 398.44, ALogP 5.65, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: RRDSVYGZMKNAFC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: KYUGYVXBKPAWOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: RKGOJPTZXHKAKX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.39, ALogP 2.42, HBA 3, HBD 3, PSA 117.89, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: DNFLWDBIBSLHAH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.5, ALogP 3.99, HBA 3, HBD 3, PSA 117.89, QED 0.18
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)ccc1Cl)C(F)(F)F
InChIKey: OIXUDXUFFGADIZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: GQOHXUYLYPUZRH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.66, ALogP 6.33, HBA 3, HBD 3, PSA 117.89, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: CCKGMUVVDDCICI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.61, ALogP 5.55, HBA 3, HBD 3, PSA 117.89, QED 0.11
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIKey: XZKRNADKQRQVOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(Cl)cccc1Cl)C(F)(F)F
InChIKey: HKQIVQXRLSITNO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.28, ALogP 6.34, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C=O)cc1Cl)C(F)(F)F
InChIKey: OTKZWGJLFLAVTD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.84, ALogP 5.5, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F
InChIKey: UKKKPJSCGQJZAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.86, ALogP 6, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)cc(C#N)c1)C(F)(F)F
InChIKey: UPKAUNVEGRFAII-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.84, ALogP 5.56, HBA 3, HBD 1, PSA 53.25, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: DEZBXKUVBSMQJM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.55, ALogP 4.77, HBA 3, HBD 3, PSA 117.89, QED 0.15
Compound (SMILES): CCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: HJUIIHFOXRYVDU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.34, ALogP 1.64, HBA 3, HBD 3, PSA 117.89, QED 0.3
Compound (SMILES): CCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: LSEAFPVNXKOPJM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 278.2, ALogP -0.31, HBA 3, HBD 3, PSA 117.89, QED 0.45
Compound (SMILES): C[S+](C)CCC(O)(P(=O)([O-])O)P(=O)(O)O
InChIKey: VAJVNOTWGCCPRB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.18, ALogP -1.38, HBA 4, HBD 4, PSA 138.12, QED 0.36
Compound (SMILES): C[S+](C)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIKey: JAYKFPQXXHDSSF-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.15, ALogP -1.77, HBA 4, HBD 4, PSA 138.12, QED 0.35
Compound (SMILES): CCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: KFVLXUCRFMKHRV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.26, ALogP 0.47, HBA 3, HBD 3, PSA 117.89, QED 0.34
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F
InChIKey: ARAFJNZXJVLHDR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.39, ALogP 5.05, HBA 3, HBD 1, PSA 53.25, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1Cl)C(F)(F)F
InChIKey: AAJNWJFLYOFHIB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.84, ALogP 5.56, HBA 3, HBD 1, PSA 53.25, QED 0.61
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)c2ccccc12)C(F)(F)F
InChIKey: KIBFFSPWYJTEGK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.47, ALogP 6.5, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F
InChIKey: UGJGTPGLSLQCPP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 445.46, ALogP 6.06, HBA 3, HBD 1, PSA 53.25, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(C)ccc2ccccc12)C(F)(F)F
InChIKey: BXRDIKRRETWSCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.47, ALogP 6.5, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)c(C#N)c(C)c1)C(F)(F)F
InChIKey: ALDWINSGSURGLP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.45, ALogP 5.53, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F
InChIKey: QEMGULFBAZGYKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in insect cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.45, ALogP 5.53, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: USSBTWZTAKFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 277.29, ALogP 1.59, HBA 6, HBD 1, PSA 77.69, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccc(F)cc3)nn12
InChIKey: AWWNWZTXVQGOOY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 368.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.28, ALogP 1.73, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): Nc1nc2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: DHIGIWGZMLKLAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.73, ALogP 2.24, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MBVAHTVJNPQBIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 291.31, ALogP 1.9, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: IOWNKKZIDUUCQI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 307.31, ALogP 1.6, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)C1)C(N)=O
InChIKey: MFXUCAHXWRMLSU-UJPLTZKOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of cAPK Calpha in presence of 0.1 mM ATP
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1312.57
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: LEOMMCGIZNQEEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 311.73, ALogP 2.24, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1)C(N)=O
InChIKey: MFXUCAHXWRMLSU-UEMZDUJYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of cAPK Calpha in presence of 0.1 mM ATP
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1312.57
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: QEKAHUYYWSNHDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 557.3 nM (pChEMBL 6.25)
Descriptors: MW 346.18, ALogP 2.9, HBA 6, HBD 1, PSA 77.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2nn3c(N)nc4ccc(Cl)cc4n3c2=O)cc1
InChIKey: LBRGGYSEOQRMNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 325.76, ALogP 2.55, HBA 6, HBD 1, PSA 77.69, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12)c1ccccc1
InChIKey: OFDQIHUVLITVFQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 101.2 nM (pChEMBL 7)
Descriptors: MW 381.4, ALogP 3.26, HBA 6, HBD 1, PSA 80.77, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: IPALFZXICMCKJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.42, ALogP 3.27, HBA 7, HBD 1, PSA 90, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1
InChIKey: SJNDOVVQKCHPDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.84, ALogP 3.91, HBA 6, HBD 1, PSA 80.77, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: BVEZIYPLUYORNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: DTSLXTFUHPGTTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cc1ccc(-c2nn3c(NC(=O)c4cccc(Cl)c4)nc4ccccc4n3c2=O)cc1
InChIKey: JFRHIMKWWJQUOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.87, ALogP 4.22, HBA 6, HBD 1, PSA 80.77, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: INRIIUBXDAGQHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12)c1cccc(Cl)c1
InChIKey: YYKXPKQRTABKCN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.29, ALogP 4.57, HBA 6, HBD 1, PSA 80.77, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: AFELYHYFSKPYJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.89, ALogP 4.23, HBA 7, HBD 1, PSA 90, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CQAIQADUPVBHNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 485.5, ALogP 4.5, HBA 7, HBD 0, PSA 89.05, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: BVOVJLLRSXDRRX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.41, ALogP 3.65, HBA 6, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: VNUYVLKBYPHRDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.44, ALogP 3.66, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: YKKWZIMOHYFXIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.86, ALogP 4.31, HBA 6, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: IKFMGYMYHCOEEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.44, ALogP 3.33, HBA 6, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: QOHDGTMKQZCWJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: RRFHNTCAXQZHMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.48, ALogP 4.24, HBA 5, HBD 0, PSA 65.37, QED 0.55
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: MAGCWJGJMQCZAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.52, ALogP 3.97, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: UVNMAAHEMZZIAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: WHUVIKJPIOFQSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(F)c(F)c2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: BEWBVGPOPQDTAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.48, ALogP 4.24, HBA 5, HBD 0, PSA 65.37, QED 0.55
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(OC)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: RZSWJJCZLKGXJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated J774 cells assessed as inhibition of PGE2 levels by radioimmunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.52, ALogP 3.97, HBA 6, HBD 0, PSA 74.6, QED 0.53