lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(OC)c3)s2)c1
InChIKey: CRYBGCSJAOVZFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.47, ALogP 4.7, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2)s1
InChIKey: PPYYONRHNSUCHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: QUDJNGINHHGJON-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccccc2O)s1
InChIKey: VFBPLSZZYSKPBA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccccc2)s1
InChIKey: DQPSAXOMCMSTLL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.42, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)c1
InChIKey: MFXMHRHXIJKRLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)cc1
InChIKey: PLCGRSGFQGSTCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(C)Cc2ccccc2)s1
InChIKey: XALMDQUPYZWVQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2O)s1
InChIKey: BXUPFPKMMRAMJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.42, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIKey: VDBQYKICFFRRDH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.43, ALogP 4.26, HBA 4, HBD 1, PSA 64.33, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)cc1
InChIKey: JJLBGXUIOAUPPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 353.44, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1
InChIKey: BNKINIGCOVZHAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 353.44, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(N(C)C)c2)s1
InChIKey: SCLYQMVZOZGIRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.49, ALogP 4.46, HBA 4, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1
InChIKey: ZZOJRUADVAFGBY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(F)c2)s1
InChIKey: NJLPDMFCJNGUGV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.41, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: ZTGVPPPIMGKWQG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.41, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1F
InChIKey: VLNQSUWHVVGANO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.43, ALogP 4.54, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2F)s1
InChIKey: PTACXVYOXGWZKS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.41, ALogP 4.24, HBA 4, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CTBSIWZADWNGPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using tritium labeled cAMP as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 294.75, ALogP 3.91, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RZGMTOUZICFOSQ-JWDVHEBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 621.77, ALogP 5.19, HBA 5, HBD 3, PSA 90.9, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)c1
InChIKey: WPFRSKLWUXEGKP-JDIHBLRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 607.74, ALogP 4.66, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)c1
InChIKey: SNDXBLGCUUUDPP-XZLGBSMGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 621.77, ALogP 5.05, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): COC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: LVFMRCNROUBZAJ-SSHYCOHZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 609.71, ALogP 3.65, HBA 6, HBD 3, PSA 100.13, QED 0.23
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: ZRBJRIFNTXBCRI-BWNLSPMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 637.77, ALogP 4.16, HBA 6, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1
InChIKey: PZJBTJGORPCYGH-OKDYYHMFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 586.68, ALogP 2.45, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RYXMQHSUQKMLQC-ZYROZYFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 531.64, ALogP 3.58, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)c1
InChIKey: UQKUYECLNCZEAK-YSQWDHOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.62, ALogP 3.04, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)c1
InChIKey: CDPZXZPLCSENLY-OCPVPXFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.64, ALogP 3.43, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): COC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: AAAGFCUDAXPDAA-CIQZPUONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.59, ALogP 2.03, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: YCOXCOQIJGLYOQ-VDZGFAOQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.64, ALogP 2.55, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: JJJDOYFRIVNWHV-WUCUQKTKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: XLKDNRYXYLCLKU-BJHRAMSHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: GUUJUIXBOCRPLX-ZKZCUZKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.75, ALogP 5.11, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIKey: YBPZORZQECJLAQ-MRWWSNIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.63, ALogP 3.49, HBA 4, HBD 3, PSA 81.67, QED 0.45
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3cccc(OC)c3CN2)C1=O
InChIKey: PBXQNTXVQOUXNO-YVNOHHSUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 690.83, ALogP 4.23, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1
InChIKey: LPZOLMFQGUDKQH-ZXWXCOCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.81, ALogP 3.66, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)(C(C)CC)C2=O)C1
InChIKey: NIJRXGKMRCWJPW-FFFUPCJUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 656.81, ALogP 3.66, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIKey: OFSQPUHXPQZHMJ-CZEWIVDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 599.76, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](C(C)C)C2=O)C1
InChIKey: VWOLQCVVABTFAB-FNBYOJNGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 585.74, ALogP 4.02, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](CC(C)C)C2=O)C1
InChIKey: HXZAKSZKAREBFC-BGLHFFMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.76, ALogP 4.41, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H](COC)C2=O)C1
InChIKey: XIOCYSCUCXBALF-CYARFFJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 587.71, ALogP 3.01, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@H]([C@H](O)CCC)C2=O)C1
InChIKey: XXIRTBPDSKEUAH-BOSRKNLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 615.76, ALogP 3.52, HBA 6, HBD 4, PSA 111.13, QED 0.23
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
InChIKey: NCNBQNSEYDEPDM-NNMAOJKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.64, ALogP 2.94, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](C(C)C)C2=O)C1
InChIKey: IBXXTGWKFIXDPT-IRYAZXERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.61, ALogP 2.4, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H](CC(C)C)C2=O)C1
InChIKey: BJPUGAOPNNOBLI-GISBNZKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.64, ALogP 2.79, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)N2CC[C@H]([C@H](O)CCC)C2=O)C1
InChIKey: XCHFFXDCKJJIKQ-APIVQFLDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.64, ALogP 1.91, HBA 6, HBD 4, PSA 111.13, QED 0.31
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
InChIKey: LAMCTYMUFVYFER-TWRNEFRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 614.73, ALogP 2.23, HBA 6, HBD 5, PSA 131, QED 0.24
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
InChIKey: JZIFFYJEFQCCJY-NTVBGXBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 557.68, ALogP 3.12, HBA 5, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: LAMCTYMUFVYFER-MRWURJTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.73, ALogP 2.23, HBA 6, HBD 5, PSA 131, QED 0.24
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: JZIFFYJEFQCCJY-GHNNSOBRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 557.68, ALogP 3.12, HBA 5, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: BJLXWUUPRPJDFP-WKKCFTSASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.68, ALogP 2.09, HBA 6, HBD 5, PSA 122.13, QED 0.25
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: QPTJRBQKRLMQEY-YNVDWLBKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 524.61, ALogP 0.62, HBA 6, HBD 5, PSA 131, QED 0.31
Compound (SMILES): CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: SREKHYYKSXMTLV-ZQKSUZJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.56, ALogP 1.5, HBA 5, HBD 4, PSA 101.9, QED 0.42
Compound (SMILES): CC(=O)Nc1cn2cc(/C=C3\SC(=O)NC3=O)ccc2n1
InChIKey: CCECKHDWHUIQQG-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.32, ALogP 1.62, HBA 6, HBD 2, PSA 92.57, QED 0.82
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCCN1O
InChIKey: SUTULEKUSDXPBW-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 410.88, ALogP 3.18, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HVOVPPVRLMOBHI-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.86, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC1=CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N(O)C1
InChIKey: RHVLZBAJLKIMQO-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.89, ALogP 3.35, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIKey: XAOJSOMIBKILNZ-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 508, ALogP 2.66, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC=CCN(O)C1=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GXKVUIPBWQPVAL-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 5091 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.81, ALogP 3.41, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: RLGVFNMHAUPJOV-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.86, ALogP 2.83, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC=CCN1O
InChIKey: QHXQILHKQUVTBK-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 catalytic domain (amino acids 107 to 446) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4)n3c2n1
InChIKey: DNMZGQJGUUMZHN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.34, ALogP 2.96, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4C)n3c2n1
InChIKey: KKGNLHFXELBTHO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4Cl)n3c2n1
InChIKey: LXNUCQLVMSHVOF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.79, ALogP 3.62, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccncc4C)n3c2n1
InChIKey: NASINOLFIIRYNU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccncc4Cl)n3c2n1
InChIKey: CWJZCMLRNFECBA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 339.79, ALogP 3.62, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4OC)n3c2n1
InChIKey: DGISDXJWSURSPJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4OC)n3c2n1
InChIKey: LPDZZRZIMYOFQN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3ccc(F)cc3n12
InChIKey: VCYNWUHOQVCKIZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.36, ALogP 4.61, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12
InChIKey: AQRCAEFOEVCQPT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.8, ALogP 4.52, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12
InChIKey: YLDDMTIJXUXGIW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.8, ALogP 4.52, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: XAQBODRJFGSLRC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1ncccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: FMHQKWMVSBVGPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(F)cc3n12
InChIKey: HLHJPSPCRBIQQL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.33, ALogP 4.15, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cnccc3C)n12
InChIKey: WFSLPYROCMIATC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3sc(C)nc3C)n12
InChIKey: XFCSSYSGGAIHKK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.43, ALogP 4.39, HBA 6, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3c(C)nn(C)c3C)n12
InChIKey: LUIFKRLOZBLHEV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.4, ALogP 3.66, HBA 6, HBD 0, PSA 57.24, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n12
InChIKey: VVBTTWHJRZWRPW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 335.38, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(OC(F)F)cc(F)cc3n12
InChIKey: OJPMZYKWMBETBC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 371.36, ALogP 5.22, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): CCOc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n12
InChIKey: SQZHNYUQGYHEOQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.41, ALogP 5.01, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(OCC(F)(F)F)cc(F)cc3n12
InChIKey: QAKWVFQSSVUOOT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.38, ALogP 5.55, HBA 4, HBD 0, PSA 39.42, QED 0.42
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: GMVMJTOBEXWBGG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.49, ALogP 3.71, HBA 7, HBD 0, PSA 64.78, QED 0.52
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: HMJXSCNBHAGAML-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.49, ALogP 3.71, HBA 7, HBD 0, PSA 64.78, QED 0.52
Compound (SMILES): COc1cc(OC(F)F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ZHLLRTLCOXWEIS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.39, ALogP 4.48, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of recombinant human PDE1B using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: WLBFHVBWNVZOKE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: KNPRYLFUIRHVFZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: MLJILDFMLRVIKN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OC(F)F)cc3n12
InChIKey: SIGZFMSWUAQLPX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.35, ALogP 4.61, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC(F)(F)F)cc3n12
InChIKey: XCTJCGBYOUBBCH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.37, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.45
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC4CC4)cc3n12
InChIKey: GEVPWAZNJXIORL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 376.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2c1
InChIKey: DYFFQXLHZJUSTD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.4, ALogP 3.66, HBA 6, HBD 0, PSA 57.24, QED 0.55
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: ZETIFIIPHSQINF-PMBRNAONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 483.56, ALogP 0.47, HBA 6, HBD 5, PSA 122.13, QED 0.33