lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: SQYVMMZDPPVSLB-PWDIZTEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 417.33, ALogP 6.48, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: MYQYJVPPGPHKGO-PWDIZTEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.38, ALogP 6.49, HBA 5, HBD 0, PSA 53.99, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: HUOJMWSQPRYGFS-ODPUSEOTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 626.34, ALogP 6.73, HBA 7, HBD 0, PSA 72.45, QED 0.3
Compound (SMILES): COc1cccc(/C=C2\CC(C(C)C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: XAGTXLCDOKWMSG-AYKLPDECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.39, ALogP 7.11, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\CC(C(C)C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: WVEFETMAQSNUPL-AYKLPDECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.44, ALogP 7.13, HBA 5, HBD 0, PSA 53.99, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CC(C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: NWAPNKNUYAVZOA-AYKLPDECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 654.39, ALogP 7.37, HBA 7, HBD 0, PSA 72.45, QED 0.26
Compound (SMILES): COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: QNJVASMRVBPKFS-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.29, ALogP 4.65, HBA 4, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: ZPGLTKZQGIBQNR-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 464.35, ALogP 4.67, HBA 6, HBD 1, PSA 66.02, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CNC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: YXTIQDJXBWVNDH-BGPOSVGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 613.3, ALogP 4.9, HBA 8, HBD 1, PSA 84.48, QED 0.42
Compound (SMILES): COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: FPGQZYXKJYWXRA-OTYYAQKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.32, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: SVODMOAKIUXEHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase assessed as reduction of biotin deoxyuridine triphosphate incorporation into the wild type HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.5, ALogP 5.99, HBA 8, HBD 2, PSA 130.44, QED 0.36
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: AWCFFMXAOITUPZ-RSGUCCNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as substrate measured every 30 secs over 6 mins by UV/visible spectrophotometer in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 2.77, HBA 6, HBD 2, PSA 97.07, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc3c(OCCn4c(=O)oc5cc(-c6cnn(C)c6)ccc54)ccnc3c2)cn1
InChIKey: DNXABYXRZUUHAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.5, ALogP 4.02, HBA 9, HBD 0, PSA 92.9, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1
InChIKey: OTTYPLCWASEQQI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293T cells assessed as intracellular calcium influx by measuring Ca2+ flow inhibition after 30 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 350.42, ALogP 3.79, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O[C@H](Cn2cc(C3CC3)nn2)[C@H]1O
InChIKey: CPEJJGJBLHVSNS-KRZJEZTLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 535.04, ALogP 3.91, HBA 8, HBD 3, PSA 105.56, QED 0.33
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O[C@H](Cn2cc(C3CCCC3)nn2)[C@H]1O
InChIKey: XRNKOEJLXXFMMZ-OVFXHNNVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.1, ALogP 4.69, HBA 8, HBD 3, PSA 105.56, QED 0.3
Compound (SMILES): CCOc1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DJJUHVRVPQRWGI-FSKOWZIRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.03, ALogP 3.43, HBA 9, HBD 3, PSA 114.79, QED 0.31
Compound (SMILES): COC(=O)c1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FHNZEYFYMXTVHV-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 553.02, ALogP 2.82, HBA 10, HBD 3, PSA 131.86, QED 0.3
Compound (SMILES): O=C(O)c1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DIBSKUATJLGIRS-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538.99, ALogP 2.73, HBA 9, HBD 4, PSA 142.86, QED 0.28
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SWJOEFJDQJHSFK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 2027 nM (pChEMBL 5.690000057220459)
Descriptors: MW 442.94, ALogP 2.7, HBA 6, HBD 4, PSA 100.87, QED 0.49
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BILGTWHYSCNCRU-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.98, ALogP 2.88, HBA 6, HBD 4, PSA 103.95, QED 0.43
Compound (SMILES): O=C(CCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BUJCKZHCUXHUJG-DDLBMNSQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.43, ALogP 3.1, HBA 6, HBD 4, PSA 103.95, QED 0.36
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)Cl
InChIKey: ZBZZGGNFMMAPLM-XZWSAFPPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.87, ALogP 3.66, HBA 6, HBD 4, PSA 103.95, QED 0.33
Compound (SMILES): O=C(CCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVWGTZXJWDZPRL-BYBMWWPSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.45, ALogP 3.49, HBA 6, HBD 4, PSA 103.95, QED 0.33
Compound (SMILES): O=C(CCBr)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HQERINGMQUGLSK-BYBMWWPSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.9, ALogP 3.64, HBA 6, HBD 4, PSA 103.95, QED 0.31
Compound (SMILES): CC(C)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UQQWOCFMLFYZEV-HOZVGSINSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.03, ALogP 3.52, HBA 6, HBD 4, PSA 103.95, QED 0.39
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C1CC1
InChIKey: FOAMFDVMYDTVIE-HOZVGSINSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.02, ALogP 3.27, HBA 6, HBD 4, PSA 103.95, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NC[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: ZBRZAXAJGAKPNP-RRFVWWEKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 577.08, ALogP 4.18, HBA 7, HBD 4, PSA 113.18, QED 0.25
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CCl)cc1
InChIKey: GWYOLSGNVWWNCS-RRFVWWEKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 2591 nM (pChEMBL 5.590000152587891)
Descriptors: MW 595.52, ALogP 4.91, HBA 6, HBD 4, PSA 103.95, QED 0.22
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccno1
InChIKey: DMKBPKHKOBBPHY-HOZVGSINSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538, ALogP 3.16, HBA 8, HBD 4, PSA 129.98, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: MMSWIHVXABXVBG-OTYYAQKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.37, ALogP 5.01, HBA 6, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: DODVFUPEXQCVGM-GONBZBRSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 627.33, ALogP 5.24, HBA 8, HBD 0, PSA 75.69, QED 0.37
Compound (SMILES): COc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: YCVFDMDTLUWKEJ-HOFJZWJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.42, ALogP 6.56, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: LAEWLSNHUNUNGV-HOFJZWJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.47, ALogP 6.58, HBA 6, HBD 0, PSA 57.23, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: WIHVLDMNJALTNU-FWSOMWAYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.42, ALogP 6.82, HBA 8, HBD 0, PSA 75.69, QED 0.21
Compound (SMILES): COc1cccc(/C=C2\COC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl
InChIKey: LCJPMSMQRPUMNO-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 405.28, ALogP 5.08, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIKey: RFGLDPSNJSFBJC-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.33, ALogP 5.09, HBA 6, HBD 0, PSA 63.22, QED 0.55
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC
InChIKey: KJPUOSJHTPMKNW-BGPOSVGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by modified Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 614.28, ALogP 5.33, HBA 8, HBD 0, PSA 81.68, QED 0.37
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Br)n2c1
InChIKey: GHHHWOPNWZYRLT-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): Cc1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)cn12
InChIKey: JUJIIDHBJSLGEK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 283.38, ALogP 2.07, HBA 3, HBD 1, PSA 36.75, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(Cl)cn2c1
InChIKey: QVGOFWNKVOCXFV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.79, ALogP 2.42, HBA 3, HBD 1, PSA 36.75, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(Br)cn2c1
InChIKey: ORGBVVXFCWAUEW-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(Cl)ccn2c1
InChIKey: IGVYIJMAORAUIV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.79, ALogP 2.42, HBA 3, HBD 1, PSA 36.75, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(Br)ccn2c1
InChIKey: ZLHYCVSPBQALTO-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2c(Cl)cccn2c1
InChIKey: XKQWXDHCHCARRD-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.79, ALogP 2.42, HBA 3, HBD 1, PSA 36.75, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2c(Br)cccn2c1
InChIKey: DKCVBAAMZABJON-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.24, ALogP 2.53, HBA 3, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2c(F)cccn2c1
InChIKey: BSKZQLHDSAJTBW-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.34, ALogP 1.9, HBA 3, HBD 1, PSA 36.75, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3)n2c1
InChIKey: ILNLNLBNSSTEIT-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 3.43, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccccc3)cn2c1
InChIKey: CBTKHKXKHBJRKB-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.45, ALogP 3.43, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(-c3ccccc3)ccn2c1
InChIKey: LAXUICOGVSSPJL-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.45, ALogP 3.43, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2c(-c3ccccc3)cccn2c1
InChIKey: MWXCHPFSGYCJLX-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.45, ALogP 3.43, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)cn12
InChIKey: KEXLKHXDJQQDPL-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 359.47, ALogP 3.74, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): Cc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn23)c1
InChIKey: SHQQVEHSZWXNPU-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.47, ALogP 3.74, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)cn2c1
InChIKey: WXSLMDAURKAHAN-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.47, ALogP 3.74, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): Cc1cccc(-c2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn3c2)c1
InChIKey: HCPGWJLFQKDJNO-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.47, ALogP 3.74, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccsc3)n2c1
InChIKey: VSTXMHSASZMQFM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.48, ALogP 3.49, HBA 4, HBD 1, PSA 36.75, QED 0.78
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(-c4ccccc4)cc3)n2c1
InChIKey: SGBXCVORLKCIIJ-SANMLTNESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.54, ALogP 5.1, HBA 3, HBD 1, PSA 36.75, QED 0.5
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3cccs3)cn2c1
InChIKey: CMACQLWGQSWNKM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.48, ALogP 3.49, HBA 4, HBD 1, PSA 36.75, QED 0.78
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccsc3)cn2c1
InChIKey: DTTDXTJPOQEQKE-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.48, ALogP 3.49, HBA 4, HBD 1, PSA 36.75, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn23)cc1
InChIKey: SOEVDLFRBWQGPB-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.55, ALogP 4.73, HBA 3, HBD 1, PSA 36.75, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn3c2)cc1
InChIKey: SLMUCUSKFJTDLB-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated for 10 mins followed by acetylcholine addition by patch clamp electrophysiological assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.55, ALogP 4.73, HBA 3, HBD 1, PSA 36.75, QED 0.69
Compound (SMILES): Cc1cc(N(CCC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)ccc1Br
InChIKey: PUAHEKTYZVXOSU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 510.45, ALogP 5.64, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIKey: LNYCYMIPRLLCMB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 523.65, ALogP 6.25, HBA 4, HBD 0, PSA 36.02, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIKey: YITQEKGGKJPJEB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 565.69, ALogP 6.41, HBA 5, HBD 0, PSA 53.09, QED 0.21
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: MBUUSYFSPZTOGX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 539.65, ALogP 6.37, HBA 5, HBD 0, PSA 45.25, QED 0.23
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C
InChIKey: MZZLGJHLQGUVPN-PVPMGCCUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1OC
InChIKey: QLOQCRHGXXPUPU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum assessed as exchange of [3H]-cholesteryl ester between labeled HDL to unlabeled LDL preincubated for 4 hrs followed by addition of [3H]cholesteryl ester-labeled HDL and unlabelled LDL measured after 16 hrs by liquid scintillation counting assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.89, ALogP 5.78, HBA 4, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): Cc1cc(=O)c(O)cn1C
InChIKey: BHUURRZNXRDROF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): CNc1nc2ccc(C)cc2n2ccnc12
InChIKey: XIMFNLRBQOKLFO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 212.26, ALogP 2.23, HBA 4, HBD 1, PSA 42.22, QED 0.67
Compound (SMILES): CNc1nc2ccc(C)cc2n2c(Br)cnc12
InChIKey: HDYIEACCFVLKMR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.15, ALogP 3, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): CNc1nc2ccc(C)cc2n2c(C)cnc12
InChIKey: AEETWJKHMFNAPE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using Ser/Thr05 peptide as substrate after 60 mins by Z-LYTE assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 226.28, ALogP 2.54, HBA 4, HBD 1, PSA 42.22, QED 0.69
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: YWZXVOUKTPVGKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: HIXHOBYQJQZEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: HKOGEZCYHMAXBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1
InChIKey: YLRVVUNTBVYUEG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 338.47, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1
InChIKey: IXFUXXZRMXAXCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 388.91, ALogP 4.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): O=C(C1Cc2ccccc2CN1)N1CCC2(CCc3ccccc32)CC1
InChIKey: OBEPBRJDRHHTKI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 346.47, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): c1ccc2c(c1)CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: CTEQSPIFLRGKGG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 332.49, ALogP 3.68, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: KNNIFYKQWKITRQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.52, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C(=O)c2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: FGHKLORYAMQWHS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 360.5, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: XSRIHAZBRFZRIH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 374.53, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Oc1ccc(Cl)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: HBTHUUQDNVQVHD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.94, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: NRBKSEMIVLUNEF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 427.39, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: LSDHJVNCQHDVCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2
InChIKey: CPMLYZUSUXTRIP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 348.49, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)NC1CCCCC1
InChIKey: VDPXPRICBMIFGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using 234-nt long RNA/18-mer DNA oligonucleotide as template/primer preincubated for 15 mins followed by incubation with template/primer for 40 mins by liquid scintillation counting in presence of alpha[P33]-dCTP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.39, ALogP 3.94, HBA 3, HBD 3, PSA 83.22, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(O)nc(Nc3ccc(C)cc3)n2)cc1
InChIKey: POXQZKPYJBJIJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using 234-nt long RNA/18-mer DNA oligonucleotide as template/primer preincubated for 15 mins followed by incubation with template/primer for 40 mins by liquid scintillation counting in presence of alpha[P33]-dCTP
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 307.36, ALogP 3.68, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): O=C(Nc1cc(CO)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DHPKYHMTJHTQKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: KHKNDHVTUWWADD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cc(CN2CCOCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LNLSVTCWVQLNIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)CC1
InChIKey: MWMTZLUYNDSKJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XBIUKPXUYROLSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc1
InChIKey: URMALQKFRQFSGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: PWWHQERJKXLERO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.4, ALogP 3.71, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): O=Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: MZWFSHNLGOBBSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.38, ALogP 3.22, HBA 4, HBD 2, PSA 91.4, QED 0.83
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YDXQVABEPJBULM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.4, ALogP 3.19, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(Nc1cccc(CO)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PEDNSWRLVHWPEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.39, ALogP 2.9, HBA 4, HBD 3, PSA 94.56, QED 0.79
Compound (SMILES): COCc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YHJZSFHIQAQIBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.42, ALogP 3.55, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: JXYWLUPPWXUGMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.5, ALogP 3.24, HBA 5, HBD 2, PSA 86.8, QED 0.79
Compound (SMILES): CN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1
InChIKey: NSLLDWCUSCDHJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.15, HBA 5, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEOSMYVZUOFNIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.53, ALogP 4.39, HBA 4, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): O=C(Nc1cccc(CN2CCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZHGPXTXAVBCOTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.5, ALogP 4, HBA 4, HBD 2, PSA 77.57, QED 0.81