lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: JUXUXBIHGDQKND-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.51, ALogP 4.4, HBA 7, HBD 4, PSA 132.13, QED 0.4
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: YVPNNOJXPNTVIC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.57, ALogP 5.32, HBA 7, HBD 4, PSA 132.13, QED 0.23
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YSAVKMRGMAQMHR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.57, ALogP 5.18, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: AYAUOXWJIWVPSO-CQSZACIVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.5, ALogP 4.53, HBA 6, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: YQPXXSURWAVKGD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.55, ALogP 5.45, HBA 6, HBD 2, PSA 100.9, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: KVTUJCVXNLQMJG-RBUKOAKNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 650.81, ALogP 7.28, HBA 9, HBD 3, PSA 155.27, QED 0.21
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: ONHJVOVFAJTQMC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 678.86, ALogP 8.21, HBA 9, HBD 3, PSA 155.27, QED 0.13
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C3C(C)C)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: OYSRHFRJMUNYNG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 708.93, ALogP 9.63, HBA 9, HBD 6, PSA 172.59, QED 0.15
Compound (SMILES): CC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: JBCZOCJPZBVERT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.7, ALogP 6.89, HBA 8, HBD 5, PSA 152.36, QED 0.23
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: VIBIBXVGKGCKIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 584.75, ALogP 7.52, HBA 8, HBD 5, PSA 152.36, QED 0.2
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: ABBIAAXTUNVDCU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 612.8, ALogP 8.45, HBA 8, HBD 5, PSA 152.36, QED 0.12
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: XJXBMDXUNSJLIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 618.77, ALogP 7.92, HBA 8, HBD 5, PSA 152.36, QED 0.19
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c1O
InChIKey: HUILNBNQDDEZBF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 640.86, ALogP 9.23, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: ADZKZVSFVGKKPU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.68, ALogP 7.45, HBA 8, HBD 5, PSA 152.36, QED 0.17
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: MGYPPJDPKOINHV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.73, ALogP 8.38, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(F)c(F)cc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: CACKWZSWZJRLFN-HKDHMIFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.52, ALogP 1.96, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: ZSCNPOIGGLAUSB-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.44, ALogP 2.85, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(NS(=O)(=O)c1c(F)cccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: QVGMGMLLCFKFLJ-HWYZJANGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.53, ALogP 1.82, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: ZXNJFMYNNXCBLV-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.53, ALogP 1.82, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: BYMZPSLZYUDETG-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.44, ALogP 2.85, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIKey: CVRKUBKSVAOYAB-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.52, ALogP 2.28, HBA 4, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=O)NN)(C3)C2
InChIKey: FCOXYSSAJUQXBE-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.55, ALogP 1.18, HBA 5, HBD 4, PSA 130.39, QED 0.29
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C#N)(C3)C2
InChIKey: QBJWFBRBGNALMC-VMJYUYMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CO)(C3)C2
InChIKey: KNSQRFXJCMPXOL-VMJYUYMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.54, ALogP 2.19, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC(=O)O)(C3)C2
InChIKey: QVJVPTGVXWMFSE-ANYAQWSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.55, ALogP 2.67, HBA 4, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC#N)(C3)C2
InChIKey: YYHRNDDZJCIGNA-ROSSOWDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.55, ALogP 3.11, HBA 4, HBD 2, PSA 99.06, QED 0.72
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=N)NO)(C3)C2
InChIKey: XYLBSISFKOMLOY-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.55, ALogP 2.15, HBA 5, HBD 5, PSA 131.38, QED 0.26
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC(N)=O)(C3)C2
InChIKey: BWKFRZAYGODFIN-ANYAQWSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CCC(N)=O)(C3)C2
InChIKey: KXDJXQBXZXZTSA-LSVFDGOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.59, ALogP 2.46, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: DCQAUWNCGVQNOP-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 447.51, ALogP 3.66, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: RWMUXUULPPWNFE-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3nc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: LKHOWSWHCJVABM-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.5, ALogP 3.05, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@]4(C)O)c4ncccc43)c(F)c2)cn1
InChIKey: KIJJKSWIIOQXOZ-WIOPSUGQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.51, ALogP 2.89, HBA 7, HBD 2, PSA 94.2, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: ARXNYUWFHDFBSN-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21
InChIKey: LYJAMSDSQDEVPS-PXNSSMCTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.46, ALogP 1.85, HBA 7, HBD 2, PSA 94.2, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2)cn1
InChIKey: DPQZMHNEOGYFCG-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.5, ALogP 2.36, HBA 7, HBD 2, PSA 94.2, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cn2)cn1
InChIKey: YBYBWGIRJCSNDL-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.48, ALogP 1.76, HBA 8, HBD 2, PSA 107.09, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2F)cn1
InChIKey: HOBJVAMYXRFLOT-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c3ncccc32)cc1
InChIKey: IZXFTAMPTGSWLG-HKUYNNGSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.46, ALogP 1.32, HBA 6, HBD 3, PSA 105.48, QED 0.59
Compound (SMILES): COc1ccc(CCC[N@@+]2(C)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIKey: ZSLPIEXMHYWZBC-BTHZRPCFSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.96, ALogP 2.27, HBA 6, HBD 3, PSA 116.15, QED 0.58
Compound (SMILES): COc1ccc(CCC[N+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIKey: GLAJCTWVMCTXJY-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 666.29, ALogP 3.96, HBA 8, HBD 4, PSA 148.49, QED 0.13
Compound (SMILES): COc1ccc(CCC[N+]2(CCCc3ccccc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.O=C([O-])C(F)(F)F
InChIKey: SUAYGUGXCREDFN-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.12, ALogP 4.28, HBA 6, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): Cl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)(CCCc3ccc(OCC(=O)NCCn4ccnc4)cc3)C2)nc1Cl.[Cl-]
InChIKey: KMQYZBABLCSOFL-NYPSMHOZSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 842.43, ALogP 3.05, HBA 13, HBD 5, PSA 219.22, QED 0.06
Compound (SMILES): Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCCO)cc3)(CCCc3ccc(OCC(=O)NCCCO)cc3)C2)nc1Cl.[Cl-]
InChIKey: DDNJBCVKJFTXST-JMAPEOGHSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 770.35, ALogP 2.02, HBA 11, HBD 7, PSA 224.04, QED 0.06
Compound (SMILES): Cl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)(CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)C2)nc1Cl.[Cl-]
InChIKey: WXJJQILQQVNFKH-SHRURHRBSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q61180
Assay: Inhibition of ENaC in mouse M1 assessed as effect on trans epithelial electrical resistance by measuring short circuit currents by voltage-clamp based Ussing chamber assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 864.47, ALogP 4.53, HBA 11, HBD 5, PSA 209.36, QED 0.06
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: IRMHXRHXLFRZFM-ZIAGYGMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIKey: CBZIPGPDJXMUAK-OYRHEFFESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.67, ALogP 2.98, HBA 9, HBD 1, PSA 85.66, QED 0.5
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1
InChIKey: WEUCCQODBSFSNN-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.6, ALogP 1.19, HBA 10, HBD 3, PSA 114.68, QED 0.4
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: HLSFKKBVOPHVAO-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.58
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: BSFRRHNDBNCWNZ-YJEKIOLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.59, ALogP 2.06, HBA 11, HBD 2, PSA 118.26, QED 0.44
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CC)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIKey: PSPIKBBNOVUACC-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.46, ALogP 1.16, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: FRNHAMQUDYRMCE-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.72, ALogP 0.55, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: DLKHXYLFXSAJAV-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.69, ALogP 0.16, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: OLLRIHYMEHJMBE-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His6-tagged SIRT3 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.67, ALogP -0.23, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHJTZNNUYFSAKR-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 618.83, ALogP 1.82, HBA 7, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: KVSDGRKQUMZINU-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 576.76, ALogP 0.99, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DVLMHRUJBJIACR-KCHLEUMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 612.8, ALogP 1.76, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: XPYLTNDNDCNJSH-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 638.84, ALogP 2.27, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: SIWDJLSZSFMIRJ-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 570.72, ALogP 0.59, HBA 6, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CNC(C)=O)NC(C)=O)C(N)=O
InChIKey: IZNLMBJSNOGEPH-ULQDDVLXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.61, ALogP -2.67, HBA 7, HBD 7, PSA 200.62, QED 0.09
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(N)=O
InChIKey: NHBZRGHABWFNSX-QKDODKLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.75, ALogP 1.1, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
InChIKey: LUUQBCRORJRTAZ-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 576.75, ALogP 0.65, HBA 7, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: XYYAWEJOUNEPTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.49, ALogP 4.77, HBA 5, HBD 0, PSA 40.16, QED 0.62
Compound (SMILES): CCOc1c(OC)cc2c3c1-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: CZFCLBXCYDIEPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin)
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: BRNXJJBPGRMYLF-LBVMUVSTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.53, ALogP 2.8, HBA 7, HBD 3, PSA 103.51, QED 0.52
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)C(F)(F)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIKey: YLQJWFUKPPUOHJ-QIJUGHKUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.96, ALogP 3.75, HBA 7, HBD 3, PSA 103.51, QED 0.46
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: BJEBSDJGFJFHTM-MIZPHKNDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 447.54, ALogP 2.85, HBA 7, HBD 3, PSA 103.51, QED 0.54
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIKey: ZQJZOIMPHMQLOK-MIZPHKNDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.98, ALogP 3.5, HBA 7, HBD 3, PSA 103.51, QED 0.5
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: QGLYANQKQKONGT-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 447.54, ALogP 3.12, HBA 7, HBD 2, PSA 92.51, QED 0.6
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CC5(COC5)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: OWPUQESWKHKBDC-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 459.55, ALogP 3.12, HBA 7, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4F)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIKey: JLRAWZHBMAWICX-POOLCLQXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 499.97, ALogP 3.72, HBA 7, HBD 2, PSA 92.51, QED 0.54
Compound (SMILES): COc1cc(O)cc(-c2ccc(O)c(O)c2)c1
InChIKey: HJLYFNCCMQXANZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 232.24, ALogP 2.48, HBA 4, HBD 3, PSA 69.92, QED 0.7
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(-c2ccc(O)c(O)c2)c1
InChIKey: XBEXOBHATDOZLZ-UJWQCDCRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 394.38, ALogP -0.05, HBA 9, HBD 6, PSA 149.07, QED 0.38
Compound (SMILES): COc1cc(OC)cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIKey: OJKBPUGOLCRHBV-OUUBHVDSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.4, ALogP 0.26, HBA 9, HBD 5, PSA 138.07, QED 0.46
Compound (SMILES): COc1cc([C@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2CO)cc(OC)c1O
InChIKey: CQXUAEXKCZVHFJ-UJQPNWSESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.6, ALogP 1.01, HBA 13, HBD 6, PSA 185.99, QED 0.23
Compound (SMILES): c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: DZUJRYCKJKNKKG-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: ITCAWABLQWNRDC-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: SDONYPAESJRRLK-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Nc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: RTCQEPISOSWPPZ-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 266.35, ALogP 2.33, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: OHBAZOHOVFYCFY-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIKey: KPVBKZCVLOWIBI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: SPNYYOAZNYEFFR-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86