lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCN(O)C(=O)Cc1ccc(OC)c(O)c1
InChIKey: GNXQHEGAQMZQOT-NBFOKTCDSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 354.4, ALogP 1.08, HBA 7, HBD 3, PSA 122.32, QED 0.34
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MUIFRRWPJKQRBG-TWBCTODHSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.45, ALogP -1.35, HBA 12, HBD 4, PSA 171.63, QED 0.41
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SYRPSSWOVSULIZ-JVEUSOJLSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 413.46, ALogP -1.67, HBA 12, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)N(O)CCOC(=O)[C@@H](N)CCSC)cc1O
InChIKey: DWCUDTWQZCNSRE-LBPRGKRZSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory concentration against methionyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [35S]- methionyl tRNA of Escherichia coli
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 372.44, ALogP 0.78, HBA 8, HBD 3, PSA 122.32, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: YJBADLAXTLRLLC-ZPUCZNJJSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of [3H]isoleucyl incorporation by Escherichia coli isoleucyl-tRNA synthetase (IleRS)
Measurement: IC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.48, ALogP 0.14, HBA 10, HBD 3, PSA 145.61, QED 0.48
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: QBXRNSBDHMHRQY-NPJQDHAYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.51, ALogP -0.87, HBA 11, HBD 4, PSA 159.85, QED 0.29
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(OC)c(O)c1
InChIKey: BACQCHPNIUECGD-NBFOKTCDSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 338.4, ALogP 0.98, HBA 6, HBD 3, PSA 110.88, QED 0.46
Compound (SMILES): CCC(C)[C@H](N)C(=O)OCCNC(=O)c1ccc(O)c(OC)c1
InChIKey: GBELGVLGCZZFIG-SBNLOKMTSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory concentration against isoleucyl-tRNA synthetase was determined by measuring decrease of the aminoacylation product [3H]- isoleucyl tRNA of Escherichia coli
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 324.38, ALogP 1.05, HBA 6, HBD 3, PSA 110.88, QED 0.49
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: OPIHXWVUVGMBDV-ARKGTOAJSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.5, ALogP -0.55, HBA 11, HBD 3, PSA 145.61, QED 0.45
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OIVUXUKDAFEGOV-VBYALHQYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 502.6, ALogP 0.55, HBA 12, HBD 4, PSA 157.64, QED 0.27
Compound (SMILES): CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HQXDQVBDUIILNZ-VKISENBKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.47, ALogP -1.48, HBA 12, HBD 4, PSA 171.63, QED 0.37
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADHOTZPMNQMLNR-GCGJSEPQSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of [35S]methionyl incorporation by Escherichia coli methionyl-tRNA synthetase (MetRS)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 531.64, ALogP 0.62, HBA 12, HBD 5, PSA 171.88, QED 0.16
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl
InChIKey: RHOOHUMOHVIXEF-UHFFFAOYSA-N
Target: Cell division protein ZipA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P77173
Assay: Binding affinity to Escherichia coli ZipA assessed as inhibition of ZipA-FtsZ derived peptide interaction
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.95, ALogP 3.32, HBA 7, HBD 2, PSA 83.2, QED 0.63
Compound (SMILES): C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: DKGZXVAHKCJMQI-YGOYTEALSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 506.19, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): O=C(O)O
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 62.02, ALogP 0.22, HBA 1, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): [O-][Cl+3]([O-])([O-])O
InChIKey: VLTRZXGMWDSKGL-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as decrease in sodium iodide uptake after 60 mins by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 100.46, ALogP -4.12, HBA 4, HBD 1, PSA 89.41, QED 0.33
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIKey: WQXDCZIGRVCRLY-AQRBRUGDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.4, ALogP 4.57, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1
InChIKey: LYUVRKOESGKHFS-GZURJRJYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 466.55, ALogP 5.15, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2cccc(S(C)(=O)=O)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: VCWDRTWXFLVEDT-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 516.59, ALogP 3.94, HBA 7, HBD 3, PSA 129.72, QED 0.37
Compound (SMILES): CC(C)c1c(Br)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: GNILYMBPULVZDP-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 3, PSA 82.69, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BEKYROJJVQTUPM-ANMDKAQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 428.44, ALogP 3.86, HBA 5, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: NRLBNECCSXRCMS-CXYUPCIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 455.5, ALogP 5.28, HBA 4, HBD 3, PSA 82.69, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(C(C)C)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: OFLGDXCJEMRJRI-VRDGUJSXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.52, ALogP 4.98, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: CHAJNQDBLZUFJB-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.51, ALogP 5.14, HBA 4, HBD 3, PSA 82.69, QED 0.43
Compound (SMILES): CNc1cccc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1
InChIKey: ZPONNDMYVQEZAQ-CXYUPCIPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.52 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.54, ALogP 4.58, HBA 6, HBD 4, PSA 107.61, QED 0.35
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: FQBVOLSVMZUCCC-DDVDASKDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.52, ALogP 4.85, HBA 5, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): CC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ABKGZOKXPPRHET-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 437.51, ALogP 5.14, HBA 4, HBD 3, PSA 82.69, QED 0.43
Compound (SMILES): Cc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc(C)c1F
InChIKey: LGOOFKNTNWQRMK-CXNSYNGHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 484.54, ALogP 5.29, HBA 5, HBD 3, PSA 95.58, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: DUJNBXYXXKCVJZ-LLZSMSLNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.96, ALogP 5.8, HBA 4, HBD 3, PSA 82.69, QED 0.37
Compound (SMILES): CN(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: GVZUOJWJKSNJNR-XICOBVEKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.48, ALogP 3.62, HBA 6, HBD 3, PSA 98.82, QED 0.45
Compound (SMILES): CCc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc(CC)c1F
InChIKey: SKSTXAOPQPZAAH-DLFHSDBESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.6, ALogP 5.8, HBA 5, HBD 3, PSA 95.58, QED 0.3
Compound (SMILES): CC(C)c1cc(-c2cccc(Cl)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: FTEKIMCNOJORSK-LLZSMSLNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 471.96, ALogP 5.8, HBA 4, HBD 3, PSA 82.69, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2cccc(Br)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: YBIDJEFKFABSDP-LLZSMSLNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.41, ALogP 5.9, HBA 4, HBD 3, PSA 82.69, QED 0.33
Compound (SMILES): CC(C)c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: TVIKMEWXHYDWEQ-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): Cc1cc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)cc(C)c1Cl
InChIKey: JHWFCZWVPHDZDN-CXNSYNGHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 501, ALogP 5.81, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2cccc(Br)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: MDIHVFPXTQKIHF-LLZSMSLNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 516.41, ALogP 5.9, HBA 4, HBD 3, PSA 82.69, QED 0.33
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-GOHIESPPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: FRHFGOPVPWQXEF-VRDGUJSXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.94, ALogP 5.19, HBA 5, HBD 3, PSA 95.58, QED 0.4
Compound (SMILES): CC(C)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ADTZUMLDSSYLMA-LGQHIAMJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 438.5, ALogP 4.54, HBA 5, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): CC(C)c1nc(-c2cccnc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ALLUALRNIBGJAM-MBUYQLGJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.49, ALogP 3.93, HBA 6, HBD 3, PSA 108.47, QED 0.47
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@@H](O)CC(=O)O
InChIKey: GQOQQDINYJTQDY-LBNTZDJNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2cc(Cl)cc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: VQTQMORSAWEUGO-DVFFMCNPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.39, ALogP 5.84, HBA 5, HBD 3, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2ccccn2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: SWMDOQTXCVNFGS-FRBHRHKVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.5, ALogP 4.54, HBA 5, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): NC1=C2CCCCC2=NC2CCCCC12
InChIKey: TUHKKEQPFQTBQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against of human erythrocyte acetylcholinesterase
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 204.32, ALogP 2.79, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): O=P(O)(O)C(O)(CC1=CC=CNC1)P(=O)(O)O
InChIKey: YRDAAESTPFRNFP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q07010
Assay: Inhibition of hypoxanthine-guanine phosphoribosyltransferase (TcHPRT)
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 285.13, ALogP -0.58, HBA 4, HBD 6, PSA 147.32, QED 0.38
Compound (SMILES): O=NO
InChIKey: IOVCWXUNBOPUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 8400000 nM (pChEMBL 2.0799999237060547)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO[PH](O)(O)O)cc1
InChIKey: LCRADRCUDVEFGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 389.47, ALogP 2.62, HBA 6, HBD 5, PSA 116.17, QED 0.25
Compound (SMILES): O=S(O)O
InChIKey: LSNNMFCWUKXFEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki = 89000000 nM (pChEMBL 1.0499999523162842)
Descriptors: MW 82.08, ALogP -0.32, HBA 1, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): N#CO
InChIKey: XLJMAIOERFSOGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): NC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIKey: NMPLXCYYTOIGAX-GBXIJSLDSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55663
Assay: Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 215.1, ALogP -2.7, HBA 5, HBD 5, PSA 150.31, QED 0.31
Compound (SMILES): CC(=O)[C@@H](O)CCOP(=O)(O)O
InChIKey: RLSIIOFLGWOKDY-YFKPBYRVSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55663
Assay: Binding affinity against Synechocystis strain PCC6803 DXP reductoisomerase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 198.11, ALogP -0.56, HBA 4, HBD 3, PSA 104.06, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIKey: BXGMLWSUTLEEJH-ZDCRXTMVSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibitory concentration against Escherichia coli Ile-tRNA synthetase 
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 413.46, ALogP -0.21, HBA 11, HBD 3, PSA 177.34, QED 0.55
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c(N)nnnc32)O1
InChIKey: IGLBULGTSAQOQJ-DJLDLDEBSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibitory concentration against Escherichia coli Met-tRNA synthetase
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.49, ALogP -1.1, HBA 13, HBD 3, PSA 190.23, QED 0.46
Compound (SMILES): CCN1/C(=C/C=C/C2N(CCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc54)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: CLFCFFSQWDESLM-ZFUKADQNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1083.34
Compound (SMILES): Nc1c2c(nc3cccc(F)c13)C1CC(C2)C1
InChIKey: MPXYSKOIXYKJDL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 228.27, ALogP 3.01, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Nc1c2c(nc3ccc(O)cc13)CCCC2
InChIKey: MFYFDYREFFENNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 214.27, ALogP 2.4, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): C=C1c2c(Cl)cccc2N=C2CCCCCN12
InChIKey: KJIWSJOEJZNLAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 246.74, ALogP 4.23, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): C=C1c2ccc(Cl)cc2N=C2CCCCCN12
InChIKey: NRSBDJTYDOITNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.74, ALogP 4.23, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): C=C1c2cc(Cl)ccc2N=C2CCCCCN12
InChIKey: VHAAMEUGSIJIGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 246.74, ALogP 4.23, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): C=C1c2ccccc2N=C2CCCCCN12
InChIKey: CFBDZCKTSONAGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 212.3, ALogP 3.58, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C=C1c2cccc(Cl)c2N=C2CCCCCN12
InChIKey: MUILZOVEBZOSKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 246.74, ALogP 4.23, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(Br)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: DQVYAZUDRQNWCL-JFDWIMJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.45, ALogP 1.15, HBA 8, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(CCc2ccccc2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: VUPBNIGOBAKZIX-LUQFTUDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 584.71, ALogP 2.17, HBA 8, HBD 5, PSA 162.26, QED 0.23
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: QJPHNDJWAXNTPW-QFDSZWTGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 480.56, ALogP 0.39, HBA 8, HBD 5, PSA 162.26, QED 0.3
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: QJPHNDJWAXNTPW-AMQFHODYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.56, ALogP 0.39, HBA 8, HBD 5, PSA 162.26, QED 0.3
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: MIRYZSRLLJOGGT-TYLVMCJZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 514.58, ALogP 0.23, HBA 8, HBD 6, PSA 165.42, QED 0.26
Compound (SMILES): COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1
InChIKey: NKJBMXWSEUUZIR-FGEBYAIDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 564.63, ALogP 0.57, HBA 10, HBD 5, PSA 188.56, QED 0.17
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2nccs2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: ZTFIVHPCQBGGPZ-UHCOOQJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 563.67, ALogP 1.51, HBA 10, HBD 5, PSA 175.15, QED 0.26
Compound (SMILES): CCO[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: SEVHZENTOZCMOS-KPRKPIBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.51, ALogP -0.66, HBA 8, HBD 5, PSA 162.26, QED 0.29
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)Cc1ccc(O)cc1
InChIKey: IFCDYOAYYIFEKM-DQLBSDTISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 608.64, ALogP 0.97, HBA 10, HBD 7, PSA 202.72, QED 0.15
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: IXWGICLYPDYNRP-BFDWOWDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 590.67, ALogP 1.41, HBA 10, HBD 6, PSA 199.56, QED 0.21
Compound (SMILES): O=C(NC1c2ccccc2C[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: IXTOIBYLCNBZPK-IVOYZJQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 548.59, ALogP 0.07, HBA 8, HBD 7, PSA 168.58, QED 0.2
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2ccccn2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: NZJYBQLQEXGDPZ-PMIQEXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 557.64, ALogP 1.45, HBA 9, HBD 5, PSA 175.15, QED 0.26
Compound (SMILES): Nc1nc2c(s1)Cc1cc(-c3ccccc3C(F)(F)F)ccc1-2
InChIKey: LVJYNUSYSFWQLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP 4.98, HBA 3, HBD 1, PSA 38.91, QED 0.53
Compound (SMILES): Nc1nc2c(s1)Cc1cc(-c3cccc(-c4cccs4)c3)ccc1-2
InChIKey: XRVIGCFTTUQVEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 346.48, ALogP 5.69, HBA 4, HBD 1, PSA 38.91, QED 0.45
Compound (SMILES): CSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O
InChIKey: PLIGEAXYYNDCDB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): O=C(CN(Cc1ccccc1)CP(=O)(O)O)NO
InChIKey: QIRZEGHSNYORGB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 274.21, ALogP 0.13, HBA 4, HBD 4, PSA 110.1, QED 0.33
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: DTIWVOWNECUZBT-BWNODLHQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1356.3
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C(N)Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: FXZJGEBANGZZOG-HVGLKILYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1533.5
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
InChIKey: DTIWVOWNECUZBT-SBOMDUJTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1356.3
Compound (SMILES): O=C(CCCP(=O)(O)O)NO
InChIKey: AKXSFRVADDCWTF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 183.1, ALogP -0.55, HBA 3, HBD 4, PSA 106.86, QED 0.27
Compound (SMILES): O=C(CNCP(=O)(O)O)NO
InChIKey: DSADRDIOOIRTOU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 184.09, ALogP -1.78, HBA 4, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): CN(CC(=O)NO)CP(=O)(O)O
InChIKey: KFFCXERPSOHPAS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 198.12, ALogP -1.44, HBA 4, HBD 4, PSA 110.1, QED 0.25
Compound (SMILES): CS(=O)(=O)N(O)CCCP(=O)(O)O
InChIKey: YIMVMRQKDFUGPR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 233.18, ALogP -0.8, HBA 4, HBD 3, PSA 115.14, QED 0.42
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)NO
InChIKey: FHMAKACGDXCLNE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 198.12, ALogP -1.61, HBA 4, HBD 5, PSA 132.88, QED 0.21
Compound (SMILES): O=S(=O)(O)CCCSc1nc2ccccc2s1
InChIKey: XBNHRNFODJOFRU-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of recombinant Trypanosoma cruzi TIM using glyceraldehyde 3-phosphate as substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 289.4, ALogP 2.67, HBA 5, HBD 1, PSA 67.26, QED 0.52
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KXHBBBUKBKQMJI-MYMWKKEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 31392 nM (pChEMBL 4.5)
Descriptors: MW 641.82
Compound (SMILES): CC(N)=O.N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]cn1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: SPYDPRDTJPZMNB-ZZTPZCMESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 4756 nM (pChEMBL 5.320000171661377)
Descriptors: MW 631.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1CN)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: VNCQBNHQNIUYJC-RDAHNBDFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 611.79, ALogP 2.6, HBA 5, HBD 6, PSA 166.43, QED 0.09
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ncccn2)C1
InChIKey: DBVULBWURFNUBF-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.91, ALogP 3.92, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2nc(NC(=O)O)sc2-n2cncn2)c1
InChIKey: ALMKXOHIUFCWIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.31, ALogP 2.35, HBA 7, HBD 2, PSA 116.72, QED 0.77
Compound (SMILES): Cc1ccnc(C2=CN(CCCCN3C(=O)c4ccccc4OC=C3Cl)CCC2)n1.O=C(O)/C=C/C(=O)O
InChIKey: ZOBCIFCJYBHPLB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 424.93, ALogP 4.57, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCCC(c2ncccn2)C1
InChIKey: WVJCYSVVQCVVIG-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 412.92, ALogP 4.01, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): CC(=O)NC(C[S+]([O-])C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: GAHSNLSCMMEDKK-VOLDSXALSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32584
Assay: Inhibitory concentration against isoprenyl-cysteine carboxyl methyltransferase
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 451.67, ALogP 5.47, HBA 3, HBD 2, PSA 89.46, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: VQFNFRQNLQVQIW-YDBAKGBQSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32584
Assay: Inhibitory concentration against isoprenyl-cysteine carboxyl methyltransferase by Casey method; Range 7 - 14 uM
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.65, ALogP 6.06, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)CN)C(=O)NO)ccc1F
InChIKey: QQBLPCWXUNQXJP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.38, ALogP -1.25, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)[C@H](C)N)C(=O)NO)ccc1F
InChIKey: VZYKGSNMMFYXMV-JOYOIKCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 376.41, ALogP -0.86, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)N)C(=O)NO)ccc1F
InChIKey: JLNPSAGPCBTFCX-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.44, ALogP -0.47, HBA 6, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCOCCN)C(=O)NO)ccc1F
InChIKey: LTOKHCUDEZFUSL-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.38, ALogP -0.35, HBA 6, HBD 4, PSA 130.75, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)ccc1F
InChIKey: KTSFFDSISBFASE-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.4, ALogP -0.66, HBA 5, HBD 5, PSA 159.9, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(CCc2c[nH]cn2)C(=O)NO)ccc1F
InChIKey: GWBFXQPFSZHDNO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.38, ALogP 0.64, HBA 5, HBD 4, PSA 124.18, QED 0.43
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: CKPOYNJDDDXSLD-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.66, ALogP 3.9, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: PGRDLOCHNYIVFO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 476.65, ALogP 3.6, HBA 4, HBD 3, PSA 91.22, QED 0.52
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: BDOOTOZOBIQTOH-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.64, ALogP 2.28, HBA 5, HBD 3, PSA 125.36, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: DCVMXOUMFTXVRO-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.64, ALogP 3.09, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[S+]([O-])c1ccccc12
InChIKey: WOUGJKDMKNEXFC-VZESWDRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.63, ALogP 2.11, HBA 5, HBD 2, PSA 107.72, QED 0.59
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[S+]([O-])c1ccccc12
InChIKey: GIOQHMFHWRRWAZ-PVFJFFHYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.66, ALogP 2.91, HBA 4, HBD 2, PSA 98.49, QED 0.59
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: DVFXMCKENFZRHS-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.66, ALogP 2.58, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: SLUFKXNDHBPOHT-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 449.6, ALogP 3.18, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: KECXYHGNNHLMAT-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.57, ALogP 2.38, HBA 5, HBD 2, PSA 93.89, QED 0.67
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: DFLRZESACPXEGT-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.63, ALogP 2.19, HBA 5, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
InChIKey: PGJMHAKZBJVAEO-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.64, ALogP 3.51, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12
InChIKey: HZHZGPFRBYYBPM-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.63, ALogP 1.77, HBA 6, HBD 2, PSA 118.8, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12
InChIKey: QKKILULFJWHMHC-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.61, ALogP 2.93, HBA 4, HBD 4, PSA 111.45, QED 0.46