lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: ONQKWJRMNBAMQN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AJFRBSNUDFHDTQ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.31, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: HRNZEXRWOYPXRR-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 222.31, ALogP 3.86, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CCCCCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: XKAYRVXAYVOERL-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 264.39, ALogP 4.86, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): [Br-].c1ccc(C[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: RBNLSIUZCHLCLG-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: QDRIDOYDSLXOIK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AUZKQJMCIQQPRT-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(O)C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: LZLREQGTYDUQKU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 238.27, ALogP 2.37, HBA 1, HBD 1, PSA 41.18, QED 0.55
Compound (SMILES): C[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: HAZNRILVUQCBNR-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: BLBWFNUOWVLDGA-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: TVRXPWPZFHQCFP-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: BJHOZJGCQBGXHT-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: FCVNHSMHFKWIMO-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Binding affinity to human ALDH1A2 assessed as inhibition constant
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Oc1cc(O)n2nccc2n1
InChIKey: SLHCRNWCKCTZMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 151.12, ALogP 0.14, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cnn2c(O)cc(O)nc12
InChIKey: ICBOCQJKAICAQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 196.12, ALogP 0.05, HBA 7, HBD 2, PSA 113.79, QED 0.49
Compound (SMILES): Oc1cc(O)n2ncc(Br)c2n1
InChIKey: YEKFCEYLMULEEQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 230.02, ALogP 0.9, HBA 5, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Oc1cc(O)n2ncc(Cl)c2n1
InChIKey: LVQRZMUWAKGLRI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 185.57, ALogP 0.79, HBA 5, HBD 2, PSA 70.65, QED 0.64
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: UMOILRYDPQMJET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using hypoxanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 227.22, ALogP 1.81, HBA 5, HBD 2, PSA 70.65, QED 0.66
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccnc3)c2n1
InChIKey: GSWVYYXDNVSEAU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 228.21, ALogP 1.2, HBA 6, HBD 2, PSA 83.54, QED 0.65
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1
InChIKey: NGESRZOVHZOPDY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.12, ALogP 2.57, HBA 5, HBD 2, PSA 70.65, QED 0.72
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: LTWAQUUFQHRERA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 2, PSA 70.65, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: GTXMRYGWIYZRJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.28, ALogP 1.77, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnn3c(O)cc(O)nc23)cc1
InChIKey: IWGALOIXURQHMH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Cc1cccc(-c2cnn3c(O)cc(O)nc23)c1
InChIKey: PXLCSUBOMYONPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.25, ALogP 2.12, HBA 5, HBD 2, PSA 70.65, QED 0.68
Compound (SMILES): Oc1cc(O)n2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: AJTXUJJPXKYNBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.23, ALogP 1.54, HBA 7, HBD 2, PSA 89.11, QED 0.7
Compound (SMILES): Oc1cc(O)n2ncc(-c3cccc4ccccc34)c2n1
InChIKey: ROYOHVTXBIPYES-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Non-competitive inhibition of bovine milk xanthine oxidase using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 277.28, ALogP 2.96, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): [I-].[I-].c1ccc2c(c1)cc1ccccc1[n+]2CCCCCC[n+]1c2ccccc2cc2ccccc21
InChIKey: HJNNIKKWXZBTDJ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](CCCCCC[n+]1cc3ccccc3c3ccccc31)c1ccccc21
InChIKey: GENORUDGXFJMHT-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc1c2ccc[n+]1CCCCCC[n+]1cccc2c3ccccc3ccc21
InChIKey: QEJLYOXACMXFBS-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.61, ALogP 7.14, HBA 0, HBD 0, PSA 7.76, QED 0.14
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c[n+](Cc1ccc(C[n+]3cc4ccccc4c4ccccc43)cc1)c1ccccc21
InChIKey: JNTRESZWZUEBDP-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.6, ALogP 6.97, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: ONQKWJRMNBAMQN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AJFRBSNUDFHDTQ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 222.31, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CC(C)[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: HRNZEXRWOYPXRR-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 222.31, ALogP 3.86, HBA 0, HBD 0, PSA 3.88, QED 0.43
Compound (SMILES): CCCCCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: XKAYRVXAYVOERL-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.39, ALogP 4.86, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): [Br-].c1ccc(C[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: RBNLSIUZCHLCLG-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1
InChIKey: QDRIDOYDSLXOIK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: AUZKQJMCIQQPRT-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(O)C[n+]1cc2ccccc2c2ccccc21.[Br-]
InChIKey: LZLREQGTYDUQKU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 238.27, ALogP 2.37, HBA 1, HBD 1, PSA 41.18, QED 0.55
Compound (SMILES): C[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: HAZNRILVUQCBNR-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: BLBWFNUOWVLDGA-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): [Br-].c1ccc(CC[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: TVRXPWPZFHQCFP-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 284.38, ALogP 4.52, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: BJHOZJGCQBGXHT-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.26, ALogP 2.82, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
InChIKey: FCVNHSMHFKWIMO-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 224.28, ALogP 2.27, HBA 1, HBD 1, PSA 24.11, QED 0.52
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Gallus gallus
UniProt: O93344
Assay: Inhibition of RALDH2 in living intact choroid isolated from 4 day recovering chick eyes assessed as inhibition of ATRA synthesis after 24 hrs in presence of ATRA and NAD+
Measurement: EC50 = 44.47 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 12.86 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of N-terminal His6-tagged recombinant human mitochondrial ALDH2 using propionaldehyde as substrate preincubated for 20 mins to 1 hr followed by substrate addition and measured for 5 mins in presence of NADH by fluorescence assay
Measurement: IC50 = 229.33 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.12, ALogP 3.17, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): O=C(Cc1ccsc1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: MNHFULDWIOSXBG-POCMBTLOSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.46, ALogP 2.38, HBA 5, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: CBFNJOGLUUEASO-LJLRIERRSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 2.29, HBA 5, HBD 0, PSA 64.8, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: XKIGVIAZNHPWOB-IUFJOMBNSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 2.7, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccccc1F)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIKey: HKKIDMMMJCMKEX-KYSFMIDTSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.4, ALogP 2.53, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): O=C(Cc1cccs1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: QWUSQIDEIRUQOZ-LJLRIERRSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.46, ALogP 2.38, HBA 5, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCN(c1ncccn1)CC2
InChIKey: BWWGVDAMWVJAKR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 1.71, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 = 16290.42 nM (pChEMBL 4.789999961853027)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): CCn1nnc2c1C(COC)CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIKey: VIIKOUAHQYFSJG-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.41, ALogP 2.11, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CN1CC2(CCN(Cc3ccoc3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIKey: GLKWBFDNLBQDEP-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.48, ALogP 2.57, HBA 5, HBD 0, PSA 62.99, QED 0.81
Compound (SMILES): CNC(=O)c1ccc2c(c1)C1(CCN(CC(C)C)CC1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ACIOOGUPFFWQKI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.42, ALogP 1.99, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): Cc1nc(COC[C@]23COC[C@H]2CN(Cc2ccoc2)C3)cs1.O=C(O)C(F)(F)F
InChIKey: NPJTUWJJKRTYIS-KALLACGZSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.44, ALogP 2.71, HBA 6, HBD 0, PSA 47.73, QED 0.81
Compound (SMILES): CN(C)C(=O)COC[C@]12COC[C@H]1CN(CC1CCC1)C2.O=C(O)C(F)(F)F
InChIKey: LGMYWVUVINOZAR-XMZRARIVSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.41, ALogP 0.84, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1
InChIKey: OFYLCAVACFTQMC-QKWXXBCPSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.42, ALogP 0.73, HBA 6, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIKey: SBWOHAGFPICMJP-IIUXMCBISA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 2.04, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(CC2CCOCC2)C1.O=C(O)C(F)(F)F
InChIKey: HQTNSCXJPAOIOX-QALYCTJVSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 308.42, ALogP 1.17, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(C[C@H]2CN(c3nnc(C)s3)CC[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIKey: KTJNLNGOGACKBU-DMLYUBSXSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 333.46, ALogP 2.94, HBA 6, HBD 0, PSA 47.48, QED 0.84
Compound (SMILES): O=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIKey: NBTRTEOGCOYBEC-NLPVPVDASA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 306.34, ALogP 1.02, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIKey: BNTURFLSWKVEKZ-DTPOWOMPSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.45, ALogP 1.36, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2CCCC3(COCCN(c4nccs4)C3)C2)nc1
InChIKey: ONCHNFIHKXRCSZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.46, ALogP 2.66, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)c3cccnc3)C2)n1.O=C(O)C(F)(F)F
InChIKey: KIAXRGAGIMIHEK-JUDVJHIWSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 1.11, HBA 7, HBD 0, PSA 98.42, QED 0.82
Compound (SMILES): O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)n1
InChIKey: KUUZJVJOMKRYPL-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.41, ALogP 1.26, HBA 8, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)C2(CC3)CCN(c3nncs3)CC2)c1
InChIKey: PEDWPHJPAOMYKU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32471.93 nM (pChEMBL 4.489999771118164)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CC(C)NC(=O)N1CCN(CC2CC2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F
InChIKey: PAAZBQPBJXGJQC-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 0.98, HBA 3, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): Fc1cccc(N2C[C@H]3CCN(c4cccnc4)C[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: VMDBIUUCYXQJJZ-LIOBNPLQSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 40560.49 nM (pChEMBL 4.389999866485596)
Descriptors: MW 297.38, ALogP 3.18, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCn3cc(CN(C)Cc4ccco4)nc3C2)o1.O=C(O)C(F)(F)F
InChIKey: ULYCTZRAJXWHID-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 354.41, ALogP 2.67, HBA 6, HBD 0, PSA 67.65, QED 0.7
Compound (SMILES): Cc1cccc(CN2CCC3(CCCN(C(=O)c4ccsc4)C3)C2=O)n1.O=C(O)C(F)(F)F
InChIKey: QDTJEJIABPHUDK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.49, ALogP 3.11, HBA 4, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): Cn1cnc2c1C(COCC1CC1)CN(C(=O)Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIKey: CGWVAWVMLPKADZ-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 345.47, ALogP 2.58, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): CC(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: JHAWFJNAMNYZIA-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.36, ALogP 0.57, HBA 5, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): CCn1nnc2c1C(COCC(=O)N(C)C)CN(Cc1ccco1)C2.O=C(O)C(F)(F)F
InChIKey: OWCRXBGLEKGOHL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 1.1, HBA 7, HBD 0, PSA 76.63, QED 0.75
Compound (SMILES): O=C(Cc1cccc(F)c1)N1CCc2ncnc(NC3CC3)c2CC1.O=C(O)C(F)(F)F
InChIKey: VWGQDFANUZWNMJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 2.36, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C1(CCOCC1)CN2C.O=C(O)C(F)(F)F
InChIKey: SZNFOPAEZBBTKW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13364.94 nM (pChEMBL 4.869999885559082)
Descriptors: MW 310.42, ALogP 1.95, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCN1CC2(CCOCC2)c2cc(NS(=O)(=O)CC)ccc21.O=C(O)C(F)(F)F
InChIKey: JADHOYBEGMJPIG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8639.62 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.45, ALogP 2.34, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCOC1CC2(CCN(C(=O)Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: JCTUVTFCYLOGJC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.43, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): Cn1ccnc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIKey: HTZZCWMOOQYELP-JHEYCYPBSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.38, ALogP 0.81, HBA 6, HBD 0, PSA 67.15, QED 0.82
Compound (SMILES): CC(C)OCc1ncn2c1CN(Cc1nccs1)CCC2.O=C(O)C(F)(F)F
InChIKey: HSHQDTRGIVDTBN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.44, ALogP 2.67, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CN(C)c1ncnc2c1CCN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F
InChIKey: TUJPDHISTSUTQV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 1.18, HBA 5, HBD 0, PSA 62.22, QED 0.83
Compound (SMILES): Cc1occc1C(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: OBSYKMVANNQDPV-NINZUIERSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.37, ALogP 2.43, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): O=C(C1CCOCC1)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: SQLKTGAUSHKSLQ-FFMLRVAQSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.4, ALogP 1.65, HBA 5, HBD 0, PSA 60.89, QED 0.84
Compound (SMILES): Cc1occc1C(=O)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIKey: FLEWSUUZIKAJMJ-JRTVVOMVSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.37, ALogP 2.43, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)c(C)[nH]1.O=C(O)C(F)(F)F
InChIKey: MRHDTCFXENDHOW-JTCBYWPXSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.41, ALogP 2.48, HBA 4, HBD 1, PSA 67.45, QED 0.93
Compound (SMILES): Cc1occc1C(=O)N1CCO[C@H]2[C@H](OCc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: DWNHOXMQJPRQHJ-QQBJDQAASA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.4, ALogP 2.57, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21
InChIKey: IIIIDCACKKSKGH-FITVTZAYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.4, ALogP 1.99, HBA 6, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIKey: MKGNPPCNGDQAHZ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.42, ALogP 1.81, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIKey: WYFYPSRNDAJCAK-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.45, ALogP 2.2, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CC4)C3)CC2)nc1
InChIKey: SGWXTIQFTYHZLR-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.42, ALogP 2.57, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)CN(c1ccsc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIKey: YFYQBURVVRXPNG-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.44, ALogP 1.03, HBA 5, HBD 0, PSA 53.09, QED 0.83
Compound (SMILES): CN(C)C(=O)CN1CCCC2(CCN(c3ccsc3)C2=O)C1.O=C(O)C(F)(F)F
InChIKey: BNNOUUIOYMJLRI-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.45, ALogP 1.66, HBA 4, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): CN(C)C(=O)CN1CCC2(CCCN(Cc3cccn3C)C2)C1=O.O=C(O)C(F)(F)F
InChIKey: UOLJHJAQPZFTRN-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.45, ALogP 0.93, HBA 4, HBD 0, PSA 48.79, QED 0.82
Compound (SMILES): O=C(N1CCCC1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: DYLVPWAJXLNSDQ-ZPQOTBKHSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.39, ALogP 1.91, HBA 4, HBD 0, PSA 54.9, QED 0.84
Compound (SMILES): Cc1occc1C(=O)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: LMKNBDZCBRXLPV-NOYXXFKXSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.37, ALogP 2.43, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): O=C(C1=CCCC1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIKey: XXCIPONWKMYDKD-NOYXXFKXSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 314.39, ALogP 2.33, HBA 4, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): Cc1ccc(N2CC[C@H]3O[C@@H](C(=O)NCc4ccco4)CC[C@H]32)nn1.O=C(O)C(F)(F)F
InChIKey: PYPULPFGDAFSON-UDHFTORSSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 1.82, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccn(-c2ccc3ccccn23)n1.O=C(O)C(F)(F)F
InChIKey: SUCYYBDWPQOEBO-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 1.58, HBA 6, HBD 1, PSA 63.8, QED 0.68
Compound (SMILES): Cc1ccc(CN2C[C@@H]3CCN(Cc4ccncc4)C(=O)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOLOUUKZJBZTSA-RYNABIAMSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.48, ALogP 2.93, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC[C@H]1N(CC2CCC2)CCC[C@]12CCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FHVYFZXWUANGLT-NPGCWXMXSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.5, ALogP 3.62, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCCN1CCC[C@]2(CCC(=O)N2Cc2ccncc2)[C@H]1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HTDXEOOENYYCSZ-QFZUCXBQSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.46, ALogP 3.23, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC[C@@H]1N(C)CCC[C@]12CCC(=O)N2Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PSJMLCPVZZKWMK-SVNBKUCYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 2.45, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIKey: MTPYBFHWVVUORP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9505.02 nM (pChEMBL 5.019999980926514)
Descriptors: MW 320.44, ALogP 3.24, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIKey: SBWOHAGFPICMJP-IIUXMCBISA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.44, ALogP 2.04, HBA 3, HBD 0, PSA 32.78, QED 0.85