lovingscience/chembl-v37-raw-activities huggingface dataset:
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 653.4 nM (pChEMBL 6.179999828338623)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 257.6 nM (pChEMBL 6.590000152587891)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry
Measurement: IC50 = 103.4 nM (pChEMBL 6.989999771118164)
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 based cell-free assay
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 UV endpoint assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.39, ALogP 4.6, HBA 5, HBD 1, PSA 80.44, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIKey: MCZURCFTODZAMN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 4.7, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1F
InChIKey: UDPWLITZRSTRDV-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 314.38, ALogP 4.83, HBA 3, HBD 1, PSA 37.3, QED 0.88
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 LDH-A by biochemical assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Br
InChIKey: UERPVFJYASLFHG-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 375.29, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZQOUZIVEBLDFKB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 5, HBA 3, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1C(F)(F)F
InChIKey: DAHSCWXSVLGXOZ-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 364.39, ALogP 5.71, HBA 3, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: RTURZJNRQRVLPN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.26, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1CO
InChIKey: LVCMJFAOKLPVJD-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 326.42, ALogP 4.19, HBA 4, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1O
InChIKey: WXZSOTGVXHKISE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.39, ALogP 4.4, HBA 4, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): COc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: MJBGSICKYFKUFM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 4.7, HBA 4, HBD 1, PSA 46.53, QED 0.88
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 UV endpoint assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1C(=O)O
InChIKey: LKEGKFMTWUSIQG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 4.39, HBA 4, HBD 2, PSA 74.6, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: MFXCGRIYZCJUBA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 4.48, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): NC(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: UKOUAFQOTIMXEY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 3.79, HBA 4, HBD 2, PSA 80.39, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: CHLFTWQQOQUQIW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.48, ALogP 4.1, HBA 5, HBD 1, PSA 71.44, QED 0.87
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(F)c1
InChIKey: GVSSRSVXTCCGBW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.38, ALogP 4.83, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Cl)c1
InChIKey: UCGBLODHBZAPBD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Br)c1
InChIKey: QNLMZNDHOUHYQV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.29, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: MMHFPQLMEUZHIC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 5, HBA 3, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(C(F)(F)F)c1
InChIKey: SBABYZUMYQLIQA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 5.71, HBA 3, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: NKLNCTYMSJBWCZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 4.7, HBA 4, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1
InChIKey: PWMHSSNCLODYTQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.39, ALogP 5.59, HBA 4, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Nc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: WWLRDWSWQKPQAH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 4.28, HBA 4, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): NC(=O)c1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: BFPWAQUOJUDBJB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 3.79, HBA 4, HBD 2, PSA 80.39, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: WTGZLMXNOMRPGX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.34, HBA 5, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1
InChIKey: HGIRWNJBKPQSOA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.38, ALogP 4.83, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Cl)cc1
InChIKey: HSZBGPPGSKOLAC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Br)cc1
InChIKey: BYGLQZRVIDBAGE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.29, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: RTCDKSYLILCCDH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.42, ALogP 5, HBA 3, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: MGOMOMFJLFDPKQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.26, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(C(F)(F)F)cc1
InChIKey: IZSGRWORFDRBFE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 5.71, HBA 3, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(O)cc1
InChIKey: XLVMMGWVSOLZQV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.39, ALogP 4.4, HBA 4, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): COc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: UEIBVAAYFSZWHB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 4.7, HBA 4, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(C(=O)O)cc1
InChIKey: XYUSVKAMOFRFRF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 4.39, HBA 4, HBD 2, PSA 74.6, QED 0.86
Compound (SMILES): CSc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: PVYUFEXALKQZQV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.49, ALogP 5.42, HBA 4, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Nc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: DECQFHZEBDZFLO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 4.28, HBA 4, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIKey: BTJHSSJQPGAOAV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.44, ALogP 4.65, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Cl)c(Cl)c1
InChIKey: VRHWGWHDLNLPLL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIKey: FQHJYMJDKAIMJY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 4.71, HBA 5, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): Cc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1C
InChIKey: GKOMYCFADWLHSK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.31, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cc(Cl)cc(Cl)c1
InChIKey: XMWBBRQBLFEARM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cc(C)cc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: ZULKJUOSRXLLCI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.31, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1F
InChIKey: JWLUFRKFAUYTNH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.37, ALogP 4.97, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Cl)c1F
InChIKey: VFDGHWHDPLAEJF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.83, ALogP 5.49, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Cl)c1Cl
InChIKey: OHNXVULMEZLLQT-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1cc(Cl)ccc1Cl
InChIKey: GUFWLVIFFTWXQB-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1c(Cl)cccc1Cl
InChIKey: FDNYFDLJKYCUED-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cccc(Cl)c1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: UFZPSQBLKROXSI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.86, ALogP 5.66, HBA 3, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1Cl
InChIKey: YRUVWBUJPAPABH-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.83, ALogP 5.49, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)c(C)c1
InChIKey: PDGFQTCVMGHHLU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.31, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1ccc(C)c(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: QUFZDSIEQCWXQP-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 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 324.45, ALogP 5.31, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cccc(C)c1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: HKIBPJKLCORNFE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 5.31, HBA 3, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(OC)c(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: OLIOUZVBMWHSRR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 4.71, HBA 5, HBD 1, PSA 55.76, QED 0.84
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 UV endpoint assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 UV endpoint assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 UV endpoint assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 UV endpoint assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 LDHA using pyruvate as substrate by surface plasmon resonance assay relative to control
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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 UV endpoint assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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 UV endpoint assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 UV endpoint assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 UV endpoint assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 UV endpoint assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.19, ALogP 6.09, HBA 4, HBD 1, PSA 61.09, QED 0.58
Compound (SMILES): Cc1cccc(CSC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIKey: BKLDIFDYQXPHMD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.44, ALogP 5.14, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1SCc1ccc(F)cc1
InChIKey: BDLCGOWRHZNIQH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 4.98, HBA 3, HBD 1, PSA 37.3, QED 0.86