lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccnc2)c(Cl)c1
InChIKey: LZLUUFLNJANHEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.23, ALogP 4.54, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: IHEWKLRWCVXDOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 286.33, ALogP 4.4, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Nc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: AZFDOSAYVBKDLW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.36, ALogP 3.84, HBA 5, HBD 3, PSA 71.17, QED 0.5
Compound (SMILES): CCOc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: KYRWMGUPTTZIJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.39, ALogP 4.66, HBA 5, HBD 2, PSA 54.38, QED 0.67
Compound (SMILES): Oc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: RLOHGRPRQRYOFC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WVOGAKJZTLJNSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.81, ALogP 5.22, HBA 4, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIKey: CETVTNJJWXYUIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.84, ALogP 5.22, HBA 5, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c(OC)c1
InChIKey: LVFIJTPOXUMKPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.84, ALogP 5.22, HBA 5, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: IUKRMLCSMHLRGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.82, ALogP 5.41, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Clc1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: DCGZNTVGJLEMJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.68, ALogP 6.51, HBA 3, HBD 1, PSA 24.92, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: LMBBCCKSUWWIIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.78, ALogP 6.23, HBA 3, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ATKFEZCZQVWLFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.78, ALogP 6.11, HBA 4, HBD 1, PSA 34.15, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(F)(F)F)c1
InChIKey: HSDNRFQMIDTVEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.78, ALogP 7.24, HBA 3, HBD 1, PSA 24.92, QED 0.45
Compound (SMILES): OC(c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: NZWWFHOYZNOKOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.81, ALogP 6.52, HBA 4, HBD 2, PSA 45.15, QED 0.44
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PLOPMRKSWYEVAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.82, ALogP 4.98, HBA 5, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): Clc1ccc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: WYWWLOWSRITKOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.89, ALogP 5.04, HBA 5, HBD 1, PSA 37.39, QED 0.7
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: HQOLDMQBQNEYCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1
InChIKey: AOMXAQIBMNYTCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.33, ALogP 4.4, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: HPGPOCUUXZVIQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.37, ALogP 4.9, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)N1CCOCC1
InChIKey: NWHHEFAJNMOHBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.96, ALogP 4.23, HBA 6, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: AVHLFMDWEKEHDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.38, ALogP 3.52, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2F)cc1.[Cl-]
InChIKey: WIKVIZRTVHPDQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.37, ALogP 3.65, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIKey: YXVHINHGJJBBNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 347.83, ALogP 4.17, HBA 1, HBD 1, PSA 32.98, QED 0.56
Compound (SMILES): Cc1ccccc1C[n+]1ccc(/C=C2/C(=O)Nc3ccccc32)cc1.[Cl-]
InChIKey: GEOMOECRBMRGCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.41, ALogP 3.82, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Br)cc1.[Cl-]
InChIKey: MQSKILXWGKEXGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.28, ALogP 4.28, HBA 1, HBD 1, PSA 32.98, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2[N+](=O)[O-])cc1.[Br-]
InChIKey: JZJLHXPLBYWZPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.38, ALogP 3.42, HBA 3, HBD 1, PSA 76.12, QED 0.34
Compound (SMILES): COc1ccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1.[Cl-]
InChIKey: KEADSVMFJAHGKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.41, ALogP 3.52, HBA 2, HBD 1, PSA 42.21, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIKey: CTTNYBQTFXMEQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.38, ALogP 3.42, HBA 3, HBD 1, PSA 76.12, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(F)cccc2Cl)cc1.[Cl-]
InChIKey: CSBUGBRJKMDYNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.81, ALogP 4.31, HBA 1, HBD 1, PSA 32.98, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(Cl)cccc2Cl)cc1.[Cl-]
InChIKey: HDUWWCLEUTVZGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.27, ALogP 4.82, HBA 1, HBD 1, PSA 32.98, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(Cl)c2)cc1.[Br-]
InChIKey: YWRMHJYMKXYDJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.83, ALogP 4.17, HBA 1, HBD 1, PSA 32.98, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(Br)c2)cc1.[Cl-]
InChIKey: VSXIXPRBYZITPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 392.28, ALogP 4.28, HBA 1, HBD 1, PSA 32.98, QED 0.52
Compound (SMILES): Cc1cccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)c1.[Cl-]
InChIKey: CEJGQFJRWQAZLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.41, ALogP 3.82, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): COc1cccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)c1.[Cl-]
InChIKey: QKQIGHNZOKXRPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.41, ALogP 3.52, HBA 2, HBD 1, PSA 42.21, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(F)c2)cc1.[Cl-]
InChIKey: JOKDSLSSNUMELQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.37, ALogP 3.65, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(F)cc2)cc1.[Cl-]
InChIKey: GKEFWAQNLOCHAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 331.37, ALogP 3.65, HBA 1, HBD 1, PSA 32.98, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)cc2)cc1.[Cl-]
InChIKey: WFFPXZJTXVMSAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.83, ALogP 4.17, HBA 1, HBD 1, PSA 32.98, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Br)cc2)cc1.[Cl-]
InChIKey: LWBWOEUKAIPLNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.28, ALogP 4.28, HBA 1, HBD 1, PSA 32.98, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1.[Cl-]
InChIKey: PLAYAOBOEZLPGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.27, ALogP 4.82, HBA 1, HBD 1, PSA 32.98, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: MQXYPBSMFIDYGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.27, ALogP 4.82, HBA 1, HBD 1, PSA 32.98, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(CCl)cc2)cc1.[Cl-]
InChIKey: BDCAKNYQEZXDII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.85, ALogP 4.25, HBA 1, HBD 1, PSA 32.98, QED 0.42
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(=O)O)cc3)cs2)n1)C(=O)O
InChIKey: LWPNKRYFNXAWGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product formation pre-incubated for 15 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.04, ALogP 6.21, HBA 8, HBD 3, PSA 125.3, QED 0.11
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]
InChIKey: DYNXNRSPHRHGEW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by MS endpoint assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.39, ALogP 4.6, HBA 5, HBD 1, PSA 80.44, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZUUIXGIFVWOUQU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: UCSUKGJYCVAUPJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: USTRLPGVEOTAJW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XMZUSIPYMLFMIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)cc1
InChIKey: IGLGIYOYJICTQD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.86, ALogP 5.36, HBA 4, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: WOBNNXBIQRYYDO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.73, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C1CC(c2c(F)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: XCZBJWBWXNJBHQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.27, ALogP 6.14, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIKey: CNUIDRBLJLHUSW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.18, ALogP 6.76, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRTNLOXFIFZGMK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.28, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(F)cccc2F)CC(O)=C1Sc1ccccc1Cl
InChIKey: HZPCKAOVDZAVLW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.82, ALogP 5.63, HBA 3, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=C1CC(c2c(Br)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIKey: YIQPNPUQQTWDPD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.63, ALogP 6.87, HBA 3, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C1CC(=O)C(Sc2ccccc2Cl)=C(O)C1
InChIKey: XHKMRBZSSOBFGK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.89, ALogP 5.97, HBA 3, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C1CC(c2c(Cl)ccc(Br)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZOOIILKVKCYCJZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.62, ALogP 7.42, HBA 3, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): O=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: LGARZUXXEONOTJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.83, ALogP 7.39, HBA 3, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2Cl)CC1=O
InChIKey: FRDPBKSHBPITEB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.85, ALogP 5.22, HBA 4, HBD 1, PSA 61.09, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2cccc(Cl)c2)CC1=O
InChIKey: ZDEZLGRSCYAAJW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.85, ALogP 5.22, HBA 4, HBD 1, PSA 61.09, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccc(Cl)cc2)CC1=O
InChIKey: RPWVQVUPERVHJQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.85, ALogP 5.22, HBA 4, HBD 1, PSA 61.09, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: AYRNGMFSOUXWOQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.29, ALogP 5.87, HBA 4, HBD 1, PSA 61.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIKey: GWYLMRVMCFHIIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.74, ALogP 5.98, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2C(F)(F)F)CC1=O
InChIKey: FEZBNXBHPTVUKI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.84, ALogP 6.24, HBA 4, HBD 1, PSA 61.09, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C1CC(=O)C(Sc2ccccc2C#N)=C(O)C1
InChIKey: NXRJRIBITHGUOX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 349.46, ALogP 5.18, HBA 4, HBD 1, PSA 61.09, QED 0.83
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Br)cccc2Br)CC1=O
InChIKey: QXOFBBNQMCDOLF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.19, ALogP 6.09, HBA 4, HBD 1, PSA 61.09, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: FORKQRVCGPWUGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.86, ALogP 3.76, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1C2CCC1CN(c1ncccn1)C2
InChIKey: FNHAFYQTHUKPIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 404.9, ALogP 4.29, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(N1CCCCC1)n1cccn1
InChIKey: RVUWRYIKKXZWFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 179.22, ALogP 1.34, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: OSNDHJDVIJJVOE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 193.25, ALogP 1.65, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: RPILUPLZIDIEEV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 204.23, ALogP 1.21, HBA 4, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: YLXCAQDUFRLKBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 320.4, ALogP 2.82, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: DCDUAPIMELMNRT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.42, ALogP 3.13, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WUONWIDYVGZPKC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 345.41, ALogP 2.69, HBA 5, HBD 0, PSA 65.16, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: IDKIWSBAUWXKAS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.46, ALogP 3.25, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: IWTMREHDGHVQRU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.49, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: ZILXFBHJNDWIIP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.12, HBA 6, HBD 0, PSA 74.39, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)n1cccn1
InChIKey: XXJSPDZJNMEHMO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: YFEQTYHHYMYERS-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): N#Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: GHMJQEZJMFDIOS-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.09, HBA 5, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: WTQMKBLUNYCUPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IPFXWGVWKQFAMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.9, ALogP 3.36, HBA 7, HBD 2, PSA 96.17, QED 0.62
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)NO)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IESJAEYNUNYURS-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.47, ALogP 2.13, HBA 8, HBD 3, PSA 108.2, QED 0.43
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2S(=O)(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: WMLDTFQKLBZWNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.51, ALogP 2.26, HBA 8, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: KKDXZRIKKMODBM-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.57, ALogP 1.7, HBA 9, HBD 2, PSA 122.11, QED 0.54
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2-c2nnn[nH]2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: VOKGKARHNCQWAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 113.33, QED 0.49
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)O)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: FFPYSWFIIWOKHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.43, ALogP 2.4, HBA 7, HBD 2, PSA 96.17, QED 0.69
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: DMWFCJDHFBDZPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 1.77, HBA 8, HBD 2, PSA 99.41, QED 0.56
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NVGKVKCFPRHGPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.54, ALogP 2.18, HBA 8, HBD 1, PSA 88.41, QED 0.62
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)CC(=O)O)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: VHRKKWWBAAZGPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 465.51, ALogP 1.86, HBA 8, HBD 2, PSA 116.48, QED 0.54
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN2CCNCC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: UUSXDFYMDWJPLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 505.62, ALogP 1.34, HBA 9, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CC(Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: IEYLWEAQUDHMKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 1.74, HBA 8, HBD 1, PSA 96.61, QED 0.58
Compound (SMILES): Cc1ccccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: BQBVOZGPSDTTCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.54, ALogP 2.04, HBA 8, HBD 1, PSA 96.61, QED 0.57
Compound (SMILES): Cc1cccc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: TXUDXSDPZVQZJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 466.54, ALogP 2.04, HBA 8, HBD 1, PSA 96.61, QED 0.57
Compound (SMILES): CC(Oc1ccccc1F)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: CBNYBNJLCUIKEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.5, ALogP 1.87, HBA 8, HBD 1, PSA 96.61, QED 0.56
Compound (SMILES): CC(Oc1cccc(C#N)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: VDOVOAZEAKWMTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.52, ALogP 1.61, HBA 9, HBD 1, PSA 120.4, QED 0.54
Compound (SMILES): COc1ccccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: WWNVOCICQBATNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.54, ALogP 1.74, HBA 9, HBD 1, PSA 105.84, QED 0.52
Compound (SMILES): COc1cccc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: LRVAMSBEZQHIFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.54, ALogP 1.74, HBA 9, HBD 1, PSA 105.84, QED 0.52
Compound (SMILES): Cc1cc(OC(C)c2cc(C(=O)N(C)CCO)cn3c(=O)cc(N4CCOCC4)nc23)ccc1F
InChIKey: VKBQSAJQJLXNTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 1, PSA 96.61, QED 0.55
Compound (SMILES): Cc1c(F)cccc1OC(C)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: OQMDLJUJMRVKSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 1, PSA 96.61, QED 0.55
Compound (SMILES): C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: IEYLWEAQUDHMKS-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.51, ALogP 1.74, HBA 8, HBD 1, PSA 96.61, QED 0.58
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26