lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1F)C(F)(F)F
InChIKey: RTCUXJJKVDNESS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 101 nM (pChEMBL 7)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
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 = 260 nM (pChEMBL 6.579999923706055)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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 = 240 nM (pChEMBL 6.619999885559082)
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 = 8470 nM (pChEMBL 5.070000171661377)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 = 27400 nM (pChEMBL 4.559999942779541)
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 = 7450 nM (pChEMBL 5.130000114440918)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 = 45600 nM (pChEMBL 4.340000152587891)
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 = 360 nM (pChEMBL 6.440000057220459)
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 = 66070 nM (pChEMBL 4.179999828338623)
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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.18, ALogP -1.38, HBA 4, HBD 4, PSA 138.12, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: PNTQSUNARZSUQP-KTSYBKKMSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to HBcAg
Measurement: Kd = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1356.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UYBOIZUYHOZICH-MOEIIGNNSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to HBcAg
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 900, ALogP -1.58, HBA 11, HBD 12, PSA 337.26, QED 0.04
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 = 66070 nM (pChEMBL 4.179999828338623)
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 = 8710 nM (pChEMBL 5.059999942779541)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 104.2 nM (pChEMBL 6.980000019073486)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
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 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1312.57
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: LEOMMCGIZNQEEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 80.2 nM (pChEMBL 7.099999904632568)
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 = 12.9 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 106.7 nM (pChEMBL 6.96999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 204.5 nM (pChEMBL 6.690000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 389.2 nM (pChEMBL 6.409999847412109)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 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 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 116.5 nM (pChEMBL 6.929999828338623)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 462.2 nM (pChEMBL 6.329999923706055)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 3.33, HBA 6, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(CC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: XLXLYXBNMRWASJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.44, ALogP 7.75, HBA 4, HBD 1, PSA 41.93, QED 0.23
Compound (SMILES): CCCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: AEZWSRYKBOFYSN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.52, ALogP 7.99, HBA 4, HBD 1, PSA 41.93, QED 0.22
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2OC(F)(F)F)c1)C(F)(F)F
InChIKey: HMTYPNBIQQKRPR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.48, ALogP 4.24, HBA 5, HBD 0, PSA 65.37, QED 0.55
Compound (SMILES): OC(CN(Cc1cccc(-c2cccc(C(F)(F)F)n2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: CIPVJEUGHYSWBR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.48, ALogP 7.49, HBA 4, HBD 1, PSA 45.59, QED 0.24
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.52, ALogP 3.97, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: GKGQUZAYJBBZEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.5, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.59
Compound (SMILES): OC(CN(Cc1cccc(-c2ccncn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FTGHBFORSSILQA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.48, ALogP 5.87, HBA 5, HBD 1, PSA 58.48, QED 0.35
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: IOSTYVIIFNMVHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.27, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: MACPERMNSNWSPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.49, ALogP 4.98, HBA 5, HBD 0, PSA 65.37, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: XBFJAKXVWDTTGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.74, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): Cc1cccc(-c2cccc(CN(CC(O)C(F)(F)F)c3cccc(Oc4ccccc4)c3)c2)n1
InChIKey: QMNGYTXVNLGOMP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 478.51, ALogP 6.78, HBA 4, HBD 1, PSA 45.59, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: LUOVYPAQZOWVEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.46, ALogP 3.88, HBA 6, HBD 0, PSA 82.44, QED 0.33
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1O
InChIKey: IUZLJINKZUDVPA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone from human recombinant ERalpha by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.41, ALogP 4.17, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccccc2F)cc1
InChIKey: BVPPVFUAYQCTBA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone from human recombinant ERalpha by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.42, ALogP 3.98, HBA 6, HBD 2, PSA 91.01, QED 0.61
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: GAPWTZGSHLWOCY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone from human recombinant ERalpha by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.46, ALogP 4.15, HBA 6, HBD 2, PSA 91.01, QED 0.61
Compound (SMILES): OC(CN(Cc1cccc2c1OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XIEISRRZRHSUAM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.4, ALogP 6.37, HBA 5, HBD 1, PSA 51.16, QED 0.37
Compound (SMILES): OC(CN(Cc1ccc(N2CCCCO2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: KIZWZQCZHCJOOG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 538.57, ALogP 7.2, HBA 6, HBD 1, PSA 58.31, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2CC(F)(F)F)c1)C(F)(F)F
InChIKey: DUJXMVUWQIELHK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 599.47, ALogP 7.54, HBA 4, HBD 1, PSA 41.93, QED 0.22
Compound (SMILES): Cc1ccc2sc(B(O)O)cc2c1
InChIKey: DHNHZPQPQAINDI-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 192.05
Compound (SMILES): OB(O)c1cc2cc(Br)ccc2s1
InChIKey: RUQKSUMPFAJLNQ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.92
Compound (SMILES): OB(O)c1cc2cc(O)ccc2s1
InChIKey: VDCIKADVYWVDGT-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 194.02
Compound (SMILES): O=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1
InChIKey: GVTZPLCQJFQOTQ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 263.08
Compound (SMILES): Nc1ccc2sc(B(O)O)cc2c1
InChIKey: JKKGGMCLDMDJBH-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 193.04
Compound (SMILES): O=CNCc1ccc2sc(B(O)O)cc2c1
InChIKey: HGLTXGPYNBUTBC-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 235.07
Compound (SMILES): O=[N+]([O-])c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1
InChIKey: XVMINMUHFBYDMD-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.16
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: JLSDKKLXTTULIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 3.61, HBA 7, HBD 0, PSA 91.67, QED 0.32
Compound (SMILES): OB(O)c1cc2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)ccc2s1
InChIKey: AGZMSTRZJHCCDI-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.18
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: JHFJUTDFARDTFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.74, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1
InChIKey: WJLXVAIRFZLEMT-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.05
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)c(F)c2)c1)C(F)(F)F
InChIKey: KQXOZNPYOZYKOP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C
InChIKey: LGSAQYXXPCMKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells assessed as arachidonic acid-induced PGE2 levels by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 3.74, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): OB(O)c1cc2cc(COc3ccccc3)ccc2s1
InChIKey: KUVZFYLSYWXFBD-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.15
Compound (SMILES): CC(C)(O)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: SDEGDTSHTADCCH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.4, ALogP 5.08, HBA 4, HBD 2, PSA 52.93, QED 0.5
Compound (SMILES): OB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1
InChIKey: ORYFBEFEVAROPS-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli beta-lactamase
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.04