lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: AIJSBVATDDCJPZ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: XZEMBYGHCFKQPN-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): Cc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: JAZKVVYYSNMTEY-ZTTXAYQISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 793.03, ALogP 0.98, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: NZEMZUWYAUUNJU-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 847, ALogP 1.69, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccn2)c1
InChIKey: OFUBITAYGVGJLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 2.78, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccc2)c1
InChIKey: VXLLJFAWLMMPED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 374.44, ALogP 3.38, HBA 6, HBD 1, PSA 61.72, QED 0.76
Compound (SMILES): Cc1cc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)ccn1
InChIKey: JDXVAKJTFLYUKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.46, ALogP 3.08, HBA 7, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccnc(O)c2)c1
InChIKey: MPGSAKLNSHVDOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.43, ALogP 2.48, HBA 8, HBD 2, PSA 94.84, QED 0.7
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3ncccc3c2)c1
InChIKey: BYOUGSUMLPLBKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.49, ALogP 3.93, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2nccs2)c1
InChIKey: IJEXEUSITATEGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.46, ALogP 2.84, HBA 8, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): Cn1ccc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)n1
InChIKey: CTIVLWQKYBHXLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.44, ALogP 2.11, HBA 8, HBD 1, PSA 79.54, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: GUXOLUXVTDWVQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.46, ALogP 3.08, HBA 7, HBD 0, PSA 63.61, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)cc1O
InChIKey: DINKEYIGNSGRDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.46, ALogP 3.08, HBA 7, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): Cc1c(O)cccc1-c1nc(N2CCOCC2)nc2c1CCN2c1ccncc1
InChIKey: FATKEQOWYVBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.46, ALogP 3.08, HBA 7, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: ZALJAJYXGAILHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.45, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.71
Compound (SMILES): O=C(O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: XOAJJPDSRLCVDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.44, ALogP 2.77, HBA 7, HBD 1, PSA 91.68, QED 0.71
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cnn[nH]1
InChIKey: KNZRWRDSESFSHQ-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1
InChIKey: XTXCNHNANZALFA-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
InChIKey: NLGAWGAZPPANQI-NVVBAYIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 559.01, ALogP 3.67, HBA 7, HBD 1, PSA 115.42, QED 0.49
Compound (SMILES): O=C(O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: ZPMAVVZDYBVVFM-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.99, ALogP 2.97, HBA 7, HBD 1, PSA 124.04, QED 0.56
Compound (SMILES): O=S(=O)(CCCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: NLHKTLOQKHZXSJ-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 551.03, ALogP 3.27, HBA 7, HBD 1, PSA 106.97, QED 0.54
Compound (SMILES): O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: RRGXJPZFCIIKFN-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537, ALogP 2.88, HBA 7, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIKey: ZJPZMPHSVPDESN-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 574.97, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: OWLJBJDBXDCLSB-VHFSOBRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 560.95, ALogP 4.41, HBA 6, HBD 0, PSA 86.74, QED 0.5
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1
InChIKey: KKWRZCUYGLKCQI-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.01, ALogP 4.05, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: WVWQKOCHURDLCA-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.53
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3cc(F)cc(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: BTFJHWIUPGNILC-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)c(C#N)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OPPMCPZQRYQBQO-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.55, ALogP 2.61, HBA 8, HBD 0, PSA 134.32, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JTAZCTOJXHUDNF-FPSMJMQUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(OCC(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: FWCQJOQLGKYGHM-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 570.55, ALogP 3.81, HBA 7, HBD 0, PSA 95.97, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)[C@@]23CCO[C@@H](CCS(C)(=O)=O)[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIKey: SWFPZNCSHHEGEI-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 502.56, ALogP 2.87, HBA 7, HBD 0, PSA 95.97, QED 0.6
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: MLWGZDGBSJDMEV-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.54, ALogP 2.74, HBA 7, HBD 0, PSA 110.53, QED 0.62
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Br)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OEDGPKOJXFRUSK-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.43, ALogP 3.63, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated notch cleavage in HEK293 cells expressing human notch protein with truncated extracellular EGF repeat domain by sandwich immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(c3ccccc3)c3cccc4ccccc34)c2=O)cc1
InChIKey: NPQGIAVOSXIMMT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 468.94, ALogP 6.49, HBA 5, HBD 0, PSA 53.35, QED 0.29
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C(C(=O)c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: TVRAQAGGKZTXDO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.89, ALogP 5.17, HBA 6, HBD 0, PSA 70.42, QED 0.37
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3=Nc4cc(Cl)ccc4Oc4ccccc43)c2=O)cc1
InChIKey: WLQUXUNSNCADRO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.31, ALogP 6.08, HBA 7, HBD 0, PSA 74.94, QED 0.31
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3=Nc4ccccc4Oc4ccccc43)c2=O)cc1
InChIKey: ZFWSXYHHNIWRLM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.86, ALogP 5.43, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(C3=Nc4ccccc4Sc4ccccc43)c2=O)cc1
InChIKey: YAARXWMDZLGFCS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.93, ALogP 5.79, HBA 7, HBD 0, PSA 65.71, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCOC1C2
InChIKey: LMZUWHBQCCDIAF-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibitory Activity Assay: Streptavidin (manufactured by Vector Laboratories) was dissolved in a 0.1M carbonate buffer solution (composition: 90 nM Na2CO3, 10 mM NaHCO3) to a concentration of 40 μg/ml, Each 50 μl of this solution was added to a well of an immunoplate (manufactured by NUNC), this is allowed to stand at 4° C. overnight to adsorb. Then, each well was washed with a phosphate buffer (composition: 13.7 mM NaCl, 0.27 mM KCl, 0.43 mM Na2HPO4, 0.14 mM KH2PO4) two times, and 300 μl of a phosphate buffer containing 1% skim milk to block it for 30 minutes. Further, each well was washed with a phosphate buffer two times, 50 μl of a substrate DNA solution (2 pmol/μl) was added to adsorb at room temperature for 30 minutes while shaking, and this was washed with a phosphate buffer two times and, then, distilled water once.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.34, ALogP 0.44, HBA 6, HBD 2, PSA 100.87, QED 0.81
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCOC1C2
InChIKey: OHEKQGOBJIKKIF-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibitory Activity Assay: Streptavidin (manufactured by Vector Laboratories) was dissolved in a 0.1M carbonate buffer solution (composition: 90 nM Na2CO3, 10 mM NaHCO3) to a concentration of 40 μg/ml, Each 50 μl of this solution was added to a well of an immunoplate (manufactured by NUNC), this is allowed to stand at 4° C. overnight to adsorb. Then, each well was washed with a phosphate buffer (composition: 13.7 mM NaCl, 0.27 mM KCl, 0.43 mM Na2HPO4, 0.14 mM KH2PO4) two times, and 300 μl of a phosphate buffer containing 1% skim milk to block it for 30 minutes. Further, each well was washed with a phosphate buffer two times, 50 μl of a substrate DNA solution (2 pmol/μl) was added to adsorb at room temperature for 30 minutes while shaking, and this was washed with a phosphate buffer two times and, then, distilled water once.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.37, ALogP 0.83, HBA 6, HBD 2, PSA 100.87, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.48, ALogP 3.76, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): O=C(c1cccc(O)c1)c1coc2ccc(O)cc12
InChIKey: GRSFIQHURYSAJV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1ccc(O)c(C(=O)c2coc3ccc(O)cc23)c1
InChIKey: NKUKZNUMEJPBOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.27, ALogP 3.08, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): COc1ccc(O)cc1C(=O)c1coc2ccc(O)cc12
InChIKey: ZOFFNANPPAYKNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.27, ALogP 3.08, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): Cc1cc2occ(C(=O)c3ccc(Cl)cc3)c2cc1O
InChIKey: FGXNCKGGNGKVBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 286.71, ALogP 4.33, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(c1cc(O)ccc1O)c1coc2ccc(O)cc12
InChIKey: UEKVXBPOFPTXNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Mixed-type inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using NAD+ as substrate by Lineweaver-Burk plot analysis in presence of ac-RHKKac-AMC
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.24, ALogP 2.78, HBA 5, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): O=C(c1ccccc1O)c1coc2ccc(O)cc12
InChIKey: HBZQJAYAUAJQGC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: YCOKHAVJXYWKKF-NSJVFKKDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: FEYRRUYUQQFBJS-KCWPFWIISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: LQHSBNNGMKEJQT-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: SMAWIOJONBFWHL-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: XHXWNLOWNLQCBY-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: PCGUTNAWSQKDAL-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: FEZLLOGEGFNFBX-NSJVFKKDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: GPKAPPWMCNVGKQ-KCWPFWIISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): COc1cc2cc(C(=O)OC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: DEPJXHIWXNSOTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.47, ALogP 3.63, HBA 7, HBD 0, PSA 78.21, QED 0.44
Compound (SMILES): COc1cc2cc(C(=O)OCC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: PUJKZFISJDXMJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.49, ALogP 3.88, HBA 7, HBD 0, PSA 78.21, QED 0.41
Compound (SMILES): COc1cc2cc(NC(=O)CN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: OMRHTFXEYMULGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 382.42, ALogP 2.88, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): CN(CCC(=O)Nc1cc2ccccc2oc1=O)Cc1ccccc1
InChIKey: JOAQPVWZBNGDJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 336.39, ALogP 3.25, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): COc1cc2cc(NC(=O)CCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: DTBUKCANUGWOCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.44, ALogP 3.27, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1cc2cc(NC(=O)CCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: VQHWURZYZPEASN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.47, ALogP 3.66, HBA 6, HBD 1, PSA 81.01, QED 0.54
Compound (SMILES): COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CN(CCCOc1cc2ccccc2oc1=O)Cc1ccccc1
InChIKey: QIXRQPHEQBAFPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.39, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1oc2ccccc2cc1OC1CCN(Cc2ccccc2)CC1
InChIKey: DVFZOOLUKVYDFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.4, ALogP 3.84, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): COc1ccc2oc(=O)c(OC3CCN(Cc4ccccc4)CC3)cc2c1
InChIKey: OVDVDLRCTZMQGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.43, ALogP 3.85, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): COc1ccc2cc(OC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: MYMLHCJXCBVWJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.43, ALogP 3.85, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): COc1cc2cc(OC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: RHOYHNRIJFJVBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.46, ALogP 3.85, HBA 6, HBD 0, PSA 61.14, QED 0.59
Compound (SMILES): COc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: IYQZVACOXVKLHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.48, ALogP 4.1, HBA 6, HBD 0, PSA 61.14, QED 0.55
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-HNNXBMFYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 36.41 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-OAHLLOKOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: GLRJJXPRWYHFGP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 63.06 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.4, ALogP 3, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): CCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: GZYOGNGJYUJUBO-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 118.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.43, ALogP 3.39, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): CCCCCC(=O)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: QKTMOFCEKLXJHN-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 1501.43 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.51, ALogP 4.57, HBA 6, HBD 0, PSA 57.23, QED 0.39
Compound (SMILES): COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: CKRCAZQJQIFARK-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 376.52 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.47, ALogP 4.3, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): COc1ccc2c(c1OC(=O)c1ccccc1OC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: CDNHSECVYMXQPU-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 555.37 nM (pChEMBL 6.25)
Descriptors: MW 487.51, ALogP 4.22, HBA 8, HBD 0, PSA 83.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1OC(=O)/C=C/c1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: UDPSOFMTFTZGDS-JXMROGBWSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 455.51, ALogP 4.7, HBA 6, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OCO5)ccc1OC(C)=O
InChIKey: YGVKBBMLEFBXOS-WEVVVXLNSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 201.93 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.57, ALogP 4.63, HBA 9, HBD 0, PSA 92.76, QED 0.25
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-IMBIOGTGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-YWXKLJOMSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3CN1CC2
InChIKey: XAIYZGMNNQVTPY-VWUCBLBOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 503.55, ALogP 0.55, HBA 10, HBD 4, PSA 130.31, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3CN1CC2
InChIKey: XAIYZGMNNQVTPY-BRJISNDLSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 12.61 nM (pChEMBL 7.900000095367432)
Descriptors: MW 503.55, ALogP 0.55, HBA 10, HBD 4, PSA 130.31, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: DKBYSDUFSXFXMP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 187.26 nM (pChEMBL 6.730000019073486)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 12.17 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc(O)c(O)cc3C1C2
InChIKey: HNESGTKRCNCDKX-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 968.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CCC#N)O2)c(=O)[nH]c1=O
InChIKey: JQHHUQNGWSTPFX-IVZWLZJFSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 265.27, ALogP -0.2, HBA 6, HBD 2, PSA 108.11, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[nH]3)O2)c(=O)[nH]c1=O
InChIKey: GMCVBQOEIVKWDQ-QXFUBDJGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 308.3, ALogP -1.36, HBA 8, HBD 3, PSA 138.78, QED 0.63
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JWXMDDYGPYXPTG-OKLMERJJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 978.32, ALogP 3.33, HBA 15, HBD 8, PSA 239.02, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JQEPLLKWJNPGOV-DQNHPMBPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1028.74
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JWRBTZXGCWFRMT-DQNHPMBPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1012.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: KLQXKVVORUMPQO-BPCOMGTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 994.29, ALogP 3.06, HBA 15, HBD 8, PSA 239.02, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YKYOTYALBAOVGN-BSQMPCMFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 978.29, ALogP 4.09, HBA 14, HBD 7, PSA 218.79, QED 0.13
Compound (SMILES): CN1CCCN(c2nc(N)nc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIKey: VOCYWJOWGSADIE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 340.41, ALogP 2.49, HBA 5, HBD 2, PSA 74.07, QED 0.75
Compound (SMILES): Nc1nc(N2CC[C@@H](N)C2)c2cc(-c3ccc(F)cc3)[nH]c2n1
InChIKey: PEQLQRNUKZZPNP-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.35, ALogP 1.88, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): Nc1nc(N2CC[C@H](N)C2)c2cc(-c3ccc(F)cc3)[nH]c2n1
InChIKey: PEQLQRNUKZZPNP-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.35, ALogP 1.88, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): Nc1nc(N[C@H]2CCNC2)c2cc(-c3ccc(F)cc3)[nH]c2n1
InChIKey: YEINRMPXNIQVIV-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.35, ALogP 2.12, HBA 5, HBD 4, PSA 91.65, QED 0.59