lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIKey: MHBOLMRBSQYNJE-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 372.35, ALogP 4.59, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4Cl)n3c2n1
InChIKey: INRSGLNDAUKKFJ-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.77, ALogP 4.93, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: IVUDESFQCKKLHE-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.21, ALogP 5.59, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: RYTQEZNQUVMBSA-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 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.76, ALogP 5.07, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4cc(F)ccc4Cl)n3c2n1
InChIKey: VJJRKPCCZNXZKA-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 410.76, ALogP 5.07, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(-c2nc(C(F)(F)F)c3c(C)nc4ccc(OC)nc4n23)c1
InChIKey: RPRWDECRYAMVMA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.79, ALogP 4.94, HBA 6, HBD 0, PSA 61.54, QED 0.47
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: RMDSNENKGQYVPN-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 392.77, ALogP 4.93, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): COc1ccc2nc(C(F)F)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: LDBXDKOHGLAACS-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 374.78, ALogP 4.85, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): COc1ccc2nc(C#N)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: FUIPSYTUCLZFMN-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 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 349.78, ALogP 3.79, HBA 6, HBD 0, PSA 76.1, QED 0.55
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-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 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccn4C)n3c2n1
InChIKey: QLMQWJMFOGJTAL-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 307.36, ALogP 2.91, HBA 6, HBD 0, PSA 57.24, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1
InChIKey: PFHNYXFZVYZXGX-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.32, ALogP 2.29, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)n[nH]c4C)n3c2n1
InChIKey: ZMWZDEJCMAPCAG-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.37, ALogP 2.91, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-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 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-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 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-NRFANRHFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIKey: BCWFWNBNYVPLRF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F
InChIKey: AXAIJGRNQQORMC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F
InChIKey: WPABLAUGQPSKHQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIKey: UVNQTHIANKSLKK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F
InChIKey: SMYUZCJLGBMSME-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F
InChIKey: WHCDWQKQXRPMKS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XHGLXNUIRLXTQE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.83, ALogP 4.67, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2
InChIKey: VIGFZYHSUDPDBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.84, ALogP 4.48, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F
InChIKey: QSDGRHKNICEVHX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CCc1cccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc12
InChIKey: VDCNLLFWCBGVMM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.48, ALogP 6.08, HBA 2, HBD 2, PSA 45.25, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F
InChIKey: HFWXCPFGOCGJDK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)ccc2[nH]1)C(F)(F)F
InChIKey: ICUQBHIVWGFWAR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(F)(F)F)ccc2[nH]1)C(F)(F)F
InChIKey: HGNYBRFKHNQBPB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-QFIPXVFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIKey: KNEYKCUMUCBZNB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F
InChIKey: JZFUUMIFIPVITG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIKey: NIJXJFCGNYEYSG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIKey: KJUOEYJRZUJJLM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: NNTHLQVZGURUAX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.44, ALogP 5.31, HBA 2, HBD 2, PSA 45.25, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: UUIWYLMDKKQBJQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.43, ALogP 5.45, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIKey: USMFOMVHIKQVEN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.47, ALogP 5.62, HBA 2, HBD 2, PSA 45.25, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIKey: PKGWJFNRGGGBJB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 482.34, ALogP 6.07, HBA 2, HBD 2, PSA 45.25, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2
InChIKey: QOZZBCZFOZCNQK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.45, ALogP 5.18, HBA 3, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 481.54, ALogP 4.71, HBA 4, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-XMMPIXPASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2)c2c1-c1ccccc1CC2
InChIKey: QVUNFYOXAPUVEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.44, ALogP 4.72, HBA 4, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1COCC2
InChIKey: RMZOHPFYZBRDJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.37, ALogP 2.29, HBA 7, HBD 1, PSA 102.82, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: LPSNGTFNXPFJKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: VCXNKDDYPCFDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.73, ALogP 4.18, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: KAZJACRSYJQAEE-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 577, ALogP 4.64, HBA 6, HBD 1, PSA 84, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: VOUTUZMXSRIFMF-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 635.04, ALogP 4.41, HBA 8, HBD 1, PSA 102.46, QED 0.37
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: UHJLPAVCVVEQGP-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.99, ALogP 4.77, HBA 6, HBD 1, PSA 84, QED 0.36
Compound (SMILES): Cc1ncc(COC[C@@H](NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C(=O)N2CCN(C)CC2)o1
InChIKey: PBCZOAJIAODBER-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.98, ALogP 3.93, HBA 8, HBD 1, PSA 110.03, QED 0.4
Compound (SMILES): CN[C@@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: FFOYIXXRNGMCDQ-NFBKMPQASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577, ALogP 4.68, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-JWQCQUIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: FFECDIPLJGSHMF-MOXFVITDSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydrolyzed 4-methylumbelliferone production after 30 mins by luminescence spectrophotometry
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 608.8, ALogP 1.18, HBA 9, HBD 6, PSA 162.67, QED 0.14
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 372.45, ALogP 2.07, HBA 9, HBD 1, PSA 77.33, QED 0.61
Compound (SMILES): CN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIKey: BPGNDAYVHOVZHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 2.34, HBA 7, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1
InChIKey: OSDFDGCLGFLARV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1
InChIKey: IPAFVGMSAVVXAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.47, ALogP 2.35, HBA 8, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC
InChIKey: MUGNXLVOYHPYEX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.5, ALogP 2.36, HBA 9, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): CN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1
InChIKey: RYKMTOYFGWGGEU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 2.62, HBA 7, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1
InChIKey: GKKNNKOODGDUOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 1.73, HBA 8, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CN(CCCNCc1ccc2[nH]ccc2c1)c1nc(-n2ccnc2)ns1
InChIKey: FFTZPULGKVUJFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.48, ALogP 2.82, HBA 7, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: KCGXTKSYTUDQLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.44, ALogP 1.71, HBA 9, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OC(F)(F)O2)c1nc(-n2ccnc2)ns1
InChIKey: SGZMDSMKQSIAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.43, ALogP 2.66, HBA 9, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): CN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: JSASQCYGFSWXTP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): Cc1cc(C(C)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: KTUFQAOQDMNSOU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.48, HBA 8, HBD 1, PSA 77.33, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: IFKXEYRQCSSHGG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FVRRUKLVJPNYEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.31, HBA 8, HBD 2, PSA 86.12, QED 0.57
Compound (SMILES): Cc1cc(-c2cccn2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: PJGFWFIITGNSCT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 3.3, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): Cc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ITEYYVXNGYGUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 2.81, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): Cc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SQYOWEOTRJJNTN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 1.74, HBA 7, HBD 2, PSA 103.19, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZXXCVNNUMJNQIW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 1.11, HBA 8, HBD 2, PSA 103.19, QED 0.63
Compound (SMILES): Cc1cc(C2CCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: VRUMHDNZASPZNV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.52, ALogP 2.97, HBA 8, HBD 0, PSA 68.54, QED 0.58
Compound (SMILES): Cc1cc(C2CCCN2C(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NANWRBYQJLRLCC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZQGNSPWUEMSBGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 2.79, HBA 7, HBD 1, PSA 94.4, QED 0.68
Compound (SMILES): Cc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FAKQTIPQOZECBR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SPTBHBVYPVCTMD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.44, ALogP 1.56, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(C)NCCOCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NRQSVCDMDAGNQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.57, HBA 8, HBD 1, PSA 83.32, QED 0.6
Compound (SMILES): CCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: XYJWQXXYDKTHKC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.51, ALogP 2.85, HBA 9, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): N#CCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: PUVSKSXWWGKGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 1.96, HBA 10, HBD 1, PSA 101.12, QED 0.43
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1
InChIKey: KWJNUJWVPOSTGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.49, ALogP 2.6, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): NC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: SLYPMORLYIBWOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 0.92, HBA 10, HBD 2, PSA 120.42, QED 0.47
Compound (SMILES): CCOC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: QQSAZEAMGIEETP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.52, ALogP 2, HBA 11, HBD 1, PSA 103.63, QED 0.35
Compound (SMILES): CNC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: WZXNYNMOMFZZHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP 1.18, HBA 10, HBD 2, PSA 106.43, QED 0.46
Compound (SMILES): CN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: FLCPCYJPBNAXHK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.53, ALogP 1.53, HBA 10, HBD 1, PSA 97.64, QED 0.47
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nnn[nH]3)n2)cn1
InChIKey: FSCSPPININELPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.49, ALogP 1.15, HBA 12, HBD 2, PSA 131.79, QED 0.35
Compound (SMILES): O=C(O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: UVSSHRFRUXVRGA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.46, ALogP 1.52, HBA 10, HBD 2, PSA 114.63, QED 0.47
Compound (SMILES): c1cncc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: RTGRUARHHKLBFL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.54, ALogP 3.03, HBA 10, HBD 1, PSA 90.22, QED 0.37
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nccs3)n2)cn1
InChIKey: UTZVEHRHUZVVKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.57, ALogP 3.1, HBA 11, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1csc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: JAIWNMLCXXFOHQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.58, ALogP 3.7, HBA 10, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): c1coc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: UCZMKRVJWQMQJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 3.23, HBA 10, HBD 1, PSA 90.47, QED 0.38
Compound (SMILES): Cn1cnc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: TUAKJJMDPJADIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.54, ALogP 2.37, HBA 11, HBD 1, PSA 95.15, QED 0.37