lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: JERUPDZCEQJOGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.26, ALogP 2.39, HBA 7, HBD 0, PSA 64.66, QED 0.68
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: QZBWMSUPQAMTOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.33, ALogP 2.8, HBA 8, HBD 0, PSA 64.66, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c(C3CC3)nn12
InChIKey: KTMLCPCWNLTDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.3, ALogP 2.96, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: XAWLMFFLUSASPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.29, ALogP 2.78, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: IZSDHGXDTMEXJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.31, ALogP 4.03, HBA 7, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: ZUZPKPRXZFEGST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: JGXLVHIJLDKGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 439.46, ALogP 2.83, HBA 8, HBD 0, PSA 64.66, QED 0.58
Compound (SMILES): Cc1c(Cn2c(C3CC3)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PDMGPKZGKAXAHK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.43, ALogP 2.98, HBA 7, HBD 0, PSA 64.66, QED 0.63
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: PWCCAWLTAYDKPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.42, ALogP 2.8, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): N#Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1
InChIKey: ZVKAMNIJEDYMNJ-NVNXTCNLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.24, ALogP 3.72, HBA 5, HBD 1, PSA 73.56, QED 0.61
Compound (SMILES): COC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: MIIVXDKFBOFPOY-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.2, ALogP 3.47, HBA 6, HBD 1, PSA 93.14, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: XNOWZUMFPKVIIB-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.22, ALogP 3.04, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: PSQOZUDHTBPGRC-YBEGLDIGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.24, ALogP 3.38, HBA 5, HBD 1, PSA 87.15, QED 0.75
Compound (SMILES): O=C(c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1)N1CCNCC1
InChIKey: FWGWAYOSOGVCHH-PDGQHHTCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.3, ALogP 2.72, HBA 6, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): O=C(c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1)N1CCOCC1
InChIKey: RVAHSMOQAWFFLV-PDGQHHTCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.28, ALogP 3.15, HBA 6, HBD 1, PSA 96.38, QED 0.69
Compound (SMILES): CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: HBSXFDPCGHRIQF-YBEGLDIGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.23, ALogP 3.75, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: YMJNNHWSYYWKRF-SXGWCWSVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.22, ALogP 3.64, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1)C1CCCCC1
InChIKey: ACBAWLWNKPTRPW-MOSHPQCFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.33, ALogP 5.2, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CSc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: QBOCSJMHLYIBSM-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.26, ALogP 4.4, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: OVDIKNPNLFVGBJ-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.26, ALogP 3.08, HBA 6, HBD 1, PSA 100.98, QED 0.74
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccccn1
InChIKey: BNWXZHFAZVOSHI-WQLSENKSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.15, ALogP 3.07, HBA 5, HBD 1, PSA 79.73, QED 0.83
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1cccnc1
InChIKey: URYRHULMSUIGFS-QPEQYQDCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.15, ALogP 3.07, HBA 5, HBD 1, PSA 79.73, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1
InChIKey: MYXMYHVJNKBSPG-QPEQYQDCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.18, ALogP 3.08, HBA 6, HBD 1, PSA 88.96, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1
InChIKey: XUSSVFVUVAQQQW-AUWJEWJLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.18, ALogP 3.38, HBA 5, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(F)nc1
InChIKey: OCSCGIIXNCYYHS-SDQBBNPISA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.14, ALogP 3.21, HBA 5, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(Cl)nc1
InChIKey: OZVSBOPJUNGMSQ-SDQBBNPISA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.6, ALogP 3.73, HBA 5, HBD 1, PSA 79.73, QED 0.62
Compound (SMILES): CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1
InChIKey: OZGWQOQSRBPNOH-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.22, ALogP 3.14, HBA 6, HBD 1, PSA 82.97, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)/C(=C(/C)c3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: BWHYJZIWGADIGP-MHWRWJLKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.35, ALogP 4.96, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: KOHZQYGTRTUKSS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.34, ALogP 4.14, HBA 5, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)OC2=S)cc1
InChIKey: HIARYVBUAJHLLG-GDNBJRDFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.36, ALogP 3.09, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(C)c3)OC2=S)cc1
InChIKey: ICBKYTSVLANONR-YBEGLDIGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.39, ALogP 3.4, HBA 5, HBD 1, PSA 59, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)OC2=S)cc1
InChIKey: XPZPLZUWTSQULW-YBEGLDIGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 357.39, ALogP 3.1, HBA 6, HBD 1, PSA 68.23, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(F)c3)OC2=S)cc1
InChIKey: BXCIVODIAWXZHZ-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.35, ALogP 3.23, HBA 5, HBD 1, PSA 59, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)OC2=S)cc1
InChIKey: LOWMHIGBULKJNS-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.81, ALogP 3.74, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3Cl)OC2=S)cc1
InChIKey: CZVUBKJGYSQZSU-NVNXTCNLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.81, ALogP 3.74, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)OC2=S)cc1
InChIKey: ACBVTTLMNAZPEA-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.25, ALogP 4.4, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(F)c3)OC2=S)cc1
InChIKey: KDPUCPTUTQIUCA-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.34, ALogP 3.37, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(Cl)c3)OC2=S)cc1
InChIKey: HNDBCJNUEPMFSJ-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.8, ALogP 3.88, HBA 5, HBD 1, PSA 59, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)cn3)OC2=S)cc1
InChIKey: GINABZFALJLWRK-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.35, ALogP 2.49, HBA 6, HBD 1, PSA 71.89, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)n3)OC2=S)cc1
InChIKey: INZVGJAGRLRSJC-JYRVWZFOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using androstenedione as substrate preincubated for 30 mins prior substrate addition measured after 120 mins by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.25, ALogP 3.25, HBA 6, HBD 1, PSA 71.89, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)c(O)c1
InChIKey: IKIKUZDXDWLMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 348.81, ALogP 4.4, HBA 6, HBD 1, PSA 68.38, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)c(O)c1
InChIKey: QWTQLHKDIOGSAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 33920 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccc(F)cc3)o2)c(O)c1
InChIKey: SZVWTOUGWSUZSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 31210 nM (pChEMBL 4.510000228881836)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc([N+](=O)[O-])c3)o2)c(O)c1
InChIKey: NTBVVOZCDZFZAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse wild type PI3Kalpha expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 359.36, ALogP 3.65, HBA 8, HBD 1, PSA 111.52, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(S)nc3ccc(C)cc32)cc1
InChIKey: SHJYUZGWMRLZIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.42, ALogP 3.18, HBA 5, HBD 1, PSA 51.96, QED 0.74
Compound (SMILES): Nc1nc2ccccc2n1CCC(=O)c1ccc(Cl)cc1
InChIKey: HDPKIGRYBURQND-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 299.76, ALogP 3.54, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Cc1cccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c12)CCN(C)C3
InChIKey: OMTXCPOBTKYTBJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1ccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CCN(C)C3
InChIKey: BHKGZSMGHYSGNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIKey: PVWRCAZTXZIOII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1cc(C)c2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CCN(C)C3
InChIKey: YVDHMFIIZSEMKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.46, ALogP 3.41, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: DUAKPHBKVJHHKA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 391.52, ALogP 4.09, HBA 4, HBD 2, PSA 57.5, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIKey: YHBNFJOUHJUKJZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.43, ALogP 2.81, HBA 5, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: NQDXNOGEPFSYNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 369.85, ALogP 3.45, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: CXECCEZNBYFEIP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 0.704 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.3, ALogP 3.56, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: JGYQOSVQMZKFGD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 421.5, ALogP 4.1, HBA 5, HBD 2, PSA 83.8, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CNCC3)cc1
InChIKey: LATMEIQYSFAHCY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 321.38, ALogP 2.45, HBA 4, HBD 3, PSA 66.29, QED 0.51
Compound (SMILES): CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: BYJHHFXRFDLYSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.43, ALogP 3.19, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1C(F)(F)F
InChIKey: ZIXSBUAKCDOJJD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 460.41, ALogP 5.1, HBA 6, HBD 2, PSA 114.13, QED 0.39
Compound (SMILES): Cc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C
InChIKey: ZJGPBTFWGYOMMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.44, ALogP 4.39, HBA 6, HBD 2, PSA 114.13, QED 0.47
Compound (SMILES): COc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C
InChIKey: SVPSZQCGHLZVAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.44, ALogP 4.09, HBA 7, HBD 2, PSA 123.36, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OCC
InChIKey: NJDCTFYNTHRTMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 421.45, ALogP 4.7, HBA 6, HBD 2, PSA 110.47, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OC
InChIKey: LXMIBKREPYESSP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.4, ALogP 3.92, HBA 6, HBD 2, PSA 110.47, QED 0.49
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc5c(c4)OCCO5)n3)cccc12
InChIKey: IWDZPIVYFOLEFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.38, ALogP 3.67, HBA 6, HBD 2, PSA 110.47, QED 0.53
Compound (SMILES): CC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1
InChIKey: SVDMXJHEGXWBOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.41, ALogP 4.41, HBA 6, HBD 2, PSA 110.47, QED 0.51
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc(Cl)cc4)n3)cccc12
InChIKey: KWDOWALFHQSDSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.79, ALogP 4.56, HBA 4, HBD 2, PSA 92.01, QED 0.54
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(C4CCCCC4)n3)cccc12
InChIKey: CJWITPXUSFUVSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 4.28, HBA 4, HBD 2, PSA 92.01, QED 0.72
Compound (SMILES): O=C(O)CCc1c[nH]c2c(-c3noc(C4CCOCC4)n3)cccc12
InChIKey: CTYRICCMOZYBNG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.13, HBA 5, HBD 2, PSA 101.24, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(C(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: BYDUWXXJGIMVFS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.82, ALogP 5.02, HBA 5, HBD 2, PSA 101.24, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: HPWRAENLHHTNRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.85, ALogP 4.95, HBA 5, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: SCECTVMQNLKRKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.9, ALogP 5.73, HBA 5, HBD 2, PSA 101.24, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: GVBSKMDFLOGPRD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 453.93, ALogP 6.12, HBA 5, HBD 2, PSA 101.24, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(N)=O)c[nH]c34)no2)cc1Cl
InChIKey: SIRLWPYATPADIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 424.89, ALogP 4.74, HBA 5, HBD 2, PSA 107.03, QED 0.45
Compound (SMILES): CNC(=O)CCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIKey: HADCHHTUSNIVIZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 438.92, ALogP 5, HBA 5, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCc5nnn[nH]5)c[nH]c34)no2)cc1Cl
InChIKey: SCKUJHJNDYGENY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 449.9, ALogP 4.62, HBA 7, HBD 2, PSA 118.4, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: QQACDOZRGVIYQB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 5.35, HBA 6, HBD 1, PSA 90.38, QED 0.42
Compound (SMILES): CCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIKey: GGLSCUIIPMWGGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 453.93, ALogP 5.84, HBA 6, HBD 1, PSA 90.38, QED 0.36
Compound (SMILES): CCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIKey: GKUBSHQSDWWKHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.95, ALogP 6.23, HBA 6, HBD 1, PSA 90.38, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C(C)C)c34)no2)cc1Cl
InChIKey: PMJWWPSXGGBOOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.95, ALogP 6.4, HBA 6, HBD 1, PSA 90.38, QED 0.32
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(OC(C)C)c(Cl)c3)n2)c2c1c(CCC(=O)O)cn2C
InChIKey: HNHXPPCQOXEAMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.93, ALogP 5.36, HBA 7, HBD 1, PSA 99.61, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: VALKWDICZBYUGG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cc(F)cc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: OPKLCQPVRWHTOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3c(F)ccc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIKey: IYZMBMJHPPXNKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor by Tango assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.89, ALogP 5.49, HBA 6, HBD 1, PSA 90.38, QED 0.39
Compound (SMILES): COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIKey: UTTKPRISWKRTNJ-ZDUSSCGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.81, ALogP 3.24, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LAXSARIODJAIOF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.4, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIKey: NKZYHNDTZFSDJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.38, ALogP 4.14, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): COc1cc(C(=O)N[C@H]2COc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: NACOKEPGPVIORY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.84, ALogP 3.71, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(C[C@H](NCc1ccccn1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ORVXFNWYROSDGX-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 587.77, ALogP 3.45, HBA 6, HBD 2, PSA 101.12, QED 0.49
Compound (SMILES): O=C(C[C@H](NCc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: GXBKCQLXHVBEPU-XIFFEERXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 625.82, ALogP 4.53, HBA 5, HBD 3, PSA 104.02, QED 0.34
Compound (SMILES): O=C(C[C@H](NCc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ZJTUGHFBQAMQEE-YTTGMZPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 626.81, ALogP 3.93, HBA 6, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): O=C(C[C@H](NC1CCC(O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: AYLBMSKJSZBJAD-HMNPYRHBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 594.8, ALogP 3.15, HBA 6, HBD 3, PSA 108.46, QED 0.45
Compound (SMILES): O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccc(F)c(F)c1
InChIKey: CHNMSYYZAVNMRF-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 636.74, ALogP 3.97, HBA 5, HBD 2, PSA 105.3, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: JZNDGRXEKKEXAU-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 596.77, ALogP 3.79, HBA 6, HBD 2, PSA 114.53, QED 0.52
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: FDRLQAARBPYKTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.49, ALogP 3.21, HBA 8, HBD 0, PSA 64.66, QED 0.57
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: JOMBLYKPBRRQBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: REZSLGYMLMRBDO-LEWJYISDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.52, ALogP 3.1, HBA 4, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): CCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MYRWGVLSDRMVLI-FCHUYYIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.54, ALogP 3.49, HBA 4, HBD 4, PSA 90.46, QED 0.4
Compound (SMILES): CCCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: YDCZGNDUNVJAGP-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.57, ALogP 3.88, HBA 4, HBD 4, PSA 90.46, QED 0.36
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)C(C)C)c(C)c1
InChIKey: JYGYIGUBUHBJFP-JTHBVZDNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 3.34, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1
InChIKey: LPIODVFRQMCPON-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.57, ALogP 3.73, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)(C)C)c(C)c1
InChIKey: YCUHQJACMJJULF-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.6, ALogP 4.12, HBA 4, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)c2ccccc2)c(C)c1
InChIKey: ZBIJSTZDZCPBBF-AZGAKELHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.56, ALogP 4.06, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)Cc2ccccc2)c(C)c1
InChIKey: KKOODUKOFYPLGL-IZZNHLLZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.59, ALogP 3.93, HBA 4, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): CC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: REZSLGYMLMRBDO-SFTDATJTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.52, ALogP 3.1, HBA 4, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MYRWGVLSDRMVLI-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125-I]MCP1 from CCR2 on human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.54, ALogP 3.49, HBA 4, HBD 4, PSA 90.46, QED 0.4