lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: YROLDKXUBLOZKU-WRNFMVGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1907.42
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1831.41
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: DYYLIGIARSWCSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): COc1nc(C2=NOC(C)(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: GFCBVQRSDFGQND-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.89, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(N)=O)C(C)C
InChIKey: CHNSQRKXYCGXQK-AQZMQOMZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 724.94, ALogP 3.88, HBA 7, HBD 6, PSA 192.19, QED 0.13
Compound (SMILES): COc1nc(C2=NOC(C)C(c3cccc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: LECFGJVALIEZEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1831.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GZGKKKXTMZQENA-HGXMALQZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1602.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: MXZJQZZWSAFQQT-NXCANPPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1963.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: YROLDKXUBLOZKU-WRNFMVGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1907.42
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1831.41
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: DYYLIGIARSWCSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): COc1nc(C2=NOC(C)(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: GFCBVQRSDFGQND-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.89, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(N)=O)C(C)C
InChIKey: CHNSQRKXYCGXQK-AQZMQOMZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 724.94, ALogP 3.88, HBA 7, HBD 6, PSA 192.19, QED 0.13
Compound (SMILES): COc1nc(C2=NOC(C)C(c3cccc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: LECFGJVALIEZEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1831.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: MXZJQZZWSAFQQT-NXCANPPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1963.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: YROLDKXUBLOZKU-WRNFMVGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1907.42
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1831.41
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: DYYLIGIARSWCSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): COc1nc(C2=NOC(C)(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: GFCBVQRSDFGQND-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.89, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(N)=O)C(C)C
InChIKey: CHNSQRKXYCGXQK-AQZMQOMZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 724.94, ALogP 3.88, HBA 7, HBD 6, PSA 192.19, QED 0.13
Compound (SMILES): COc1nc(C2=NOC(C)C(c3cccc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: LECFGJVALIEZEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1831.41
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R232H mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: BWVVXJGGTAVJTR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of BAR-502 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.58, ALogP 4.92, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: FGYLPIJGSRWQAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.62, ALogP 4.88, HBA 6, HBD 1, PSA 80.95, QED 0.32
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: KMVHNMPETPMFRJ-UHFFFAOYSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 4.17, HBA 6, HBD 0, PSA 65.2, QED 0.53
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3 receptor expressed in CHO-K1 cells assessed as inhibition of 5-HT induced inward currents preincubated for 30 sec followed by 5HT addition for 2 sec at -60 mV holding potential by ion flux automated patch clamp assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GZGKKKXTMZQENA-HGXMALQZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1602.82
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NC2CC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: NTLLKKOHPKDCSW-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) Q252H mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1 adrenoceptor (unknown origin)
Measurement: Ki = 438.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5o4)CC3)oc12
InChIKey: UPTYBPOYVNYQMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.61, ALogP 1.9, HBA 12, HBD 2, PSA 182.97, QED 0.3
Compound (SMILES): COc1cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c(Cl)c(OC)c1Cl
InChIKey: RWCAQQLPZYSTLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.26, ALogP 4.46, HBA 4, HBD 1, PSA 70.69, QED 0.7
Compound (SMILES): CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZFNUYYFTMQCDOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring reduction in polyp area and relevant plasma exposures
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.47, ALogP 3.13, HBA 7, HBD 2, PSA 105.95, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) in presence of 1 mM ATP without preincubation
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: GXDHTIMAUFICAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using Luciferin-ME-EG as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.55, ALogP 4.69, HBA 7, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: WBTOVOOOKUVTED-MFOYZWKCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 16.33 nM (pChEMBL 7.789999961853027)
Descriptors: MW 288.23, ALogP 2.07, HBA 5, HBD 1, PSA 67.76, QED 0.4
Compound (SMILES): COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OBQNFIXICFYDBT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP14 (Biomol, Cat #SE-259).For the dose response (10 point), 4 μL of a dilution series of compound 2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM MOPS pH7, 5 mM CaCl2, 1 μM ZnCl2, 0.1% Brij-35) containing MMP14 (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 443.33, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIKey: CFAOOHPDKFUMTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 500.63, ALogP 5.05, HBA 9, HBD 2, PSA 102.55, QED 0.34
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 BD2 (348 to 455 residues) expressed in bacterial expression system by bromoscan assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) Q252H mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Mus musculus
UniProt: Q5GIG6
Assay: Binding affinity to full length mouse His-MBP-TNNI3K assessed as off-rate constant in presence of rhodamine green labeled GW805818X by fluorescence competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.25, ALogP 6.28, HBA 5, HBD 3, PSA 88.17, QED 0.41
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 300 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGHMDXIUHIJXQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant GST-tagged PDE3A (669 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING G230A/R293Q double mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human adrenergic alpha 2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) Y253F mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human histamine D2L receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 968.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZFNUYYFTMQCDOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring reduction in polyp area and relevant ileum exposures
Measurement: IC50 = 741.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 463.47, ALogP 3.13, HBA 7, HBD 2, PSA 105.95, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) in presence of 1 mM ATP with preincubation
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: GXDHTIMAUFICAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.55, ALogP 4.69, HBA 7, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: WBTOVOOOKUVTED-MFOYZWKCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 193.34 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.23, ALogP 2.07, HBA 5, HBD 1, PSA 67.76, QED 0.4
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of recombinant human BRD3 BD1 (24 to 144 residues) expressed in bacterial expression system by bromoscan assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) Y253F mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 472.25, ALogP 6.28, HBA 5, HBD 3, PSA 88.17, QED 0.41
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 100 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 58930 nM (pChEMBL 4.230000019073486)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGHMDXIUHIJXQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length GST-tagged PDE4B2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R293Q mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5-HT2B receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) E255K mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human histamine D3 receptor receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human SW-620 cells assessed as reduction in phosphorylation of MCM2 at Ser53 residue incubated for 48 hrs by Western blot analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 BD1 (71 to 194 residues) expressed in bacterial expression system by bromoscan assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) E255K mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 33 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 56970 nM (pChEMBL 4.239999771118164)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of recombinant full length GST-tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse 6His-tagged recombinant STING CTD (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75