lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CC2(CCN(C)C2)c2ccccc21
InChIKey: NFKVONBKZSTPAZ-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]Strychnine from glycine receptor in rat brain synaptic membranes
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 230.31, ALogP 1.63, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC(=O)N1CC2(CCN(Cc3ccccc3)C2)c2ccccc21.O=C(O)C(=O)O
InChIKey: DBXQICQBPRJRJP-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]Strychnine from glycine receptor in rat brain synaptic membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.41, ALogP 3.2, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)OCc1ccc(O)c2ncccc12
InChIKey: USZNMYUVICAVDO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 217.22, ALogP 2, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CC(=O)OCCc1ccc(O)c2ncccc12
InChIKey: NEZOWNWJUKFIGM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 231.25, ALogP 2.05, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): CCc1ccc(O)c2ncccc12
InChIKey: DLLAEYWNEZQGQD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 173.21, ALogP 2.5, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCCc1ccc(O)c2ncccc12
InChIKey: BOXNYHLDKROWND-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 187.24, ALogP 2.89, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C=CCN1CCC2(C1)CN(C(C)=O)c1ccccc12.O=C(O)C(=O)O
InChIKey: VCCZUGXGGXGHOY-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]Strychnine from glycine receptor in rat brain synaptic membranes
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.35, ALogP 2.18, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(=O)N1CCc2ccccc21
InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 161.2, ALogP 1.6, HBA 1, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): CCc1sc[n+](C)c1C.[I-]
InChIKey: VZESIFKJYMACAT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 142.25, ALogP 1.44, HBA 1, HBD 0, PSA 3.88, QED 0.52
Compound (SMILES): Cc1csc[n+]1C.[I-]
InChIKey: MJHRPWKNKAWBDQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis
Measurement: Ki = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 114.19, ALogP 0.88, HBA 1, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): Cc1c(CCO)sc[n+]1C.[I-]
InChIKey: GDNOYVMHHMSZJV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis
Measurement: Ki = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 158.25, ALogP 0.42, HBA 2, HBD 1, PSA 24.11, QED 0.62
Compound (SMILES): C[n+]1ccsc1.[I-]
InChIKey: GCVUUHZUAODWRK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 100.17, ALogP 0.57, HBA 1, HBD 0, PSA 3.88, QED 0.42
Compound (SMILES): C#Cc1c(COP(=O)(O)O)cnc(C)c1O
InChIKey: XSGSFWYMPRUUOO-UHFFFAOYSA-N
Target: Pyridoxine-5'-phosphate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVS9
Assay: Non-competitive inhibition of pyridoxine phosphate oxidase (unknown origin) assessed as oxidation of pyridoxol 5'-phosphate by Lineweaver-Burk plot analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 243.16, ALogP 0.69, HBA 4, HBD 3, PSA 99.88, QED 0.53
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URJRECBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VVUKQBRYAJFWQT-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.46, ALogP 0.32, HBA 10, HBD 6, PSA 209.15, QED 0.3
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(C)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IXABRCKDCIDRTD-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.49, ALogP 0.35, HBA 10, HBD 5, PSA 200.36, QED 0.34
Compound (SMILES): CCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: KZFYYAOPKMGEHQ-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.52, ALogP 0.74, HBA 10, HBD 5, PSA 200.36, QED 0.32
Compound (SMILES): CCCCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: ZGFNXDAERAGYBG-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.57, ALogP 1.52, HBA 10, HBD 5, PSA 200.36, QED 0.28
Compound (SMILES): CCCCCCN1CC(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=Nc2c(N)nc(N)nc21
InChIKey: HQUPNEBKEPCRSG-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 540.63, ALogP 2.3, HBA 10, HBD 5, PSA 200.36, QED 0.22
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(CC2CCCCC2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WWONMRILQRTUMZ-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 552.64, ALogP 2.3, HBA 10, HBD 5, PSA 200.36, QED 0.27
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccccc2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OWZNZEJMIDODOZ-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 546.59, ALogP 1.92, HBA 10, HBD 5, PSA 200.36, QED 0.24
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DOUGGQRTFUJRNA-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 615.48, ALogP 3.22, HBA 10, HBD 5, PSA 200.36, QED 0.21
Compound (SMILES): CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GOSZVQOYLQTNJQ-DEOSSOPVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 596.65, ALogP 3.07, HBA 10, HBD 5, PSA 200.36, QED 0.17
Compound (SMILES): CN(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GLSBTKIRCIEEJO-YUZLPWPTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.48, ALogP 0.03, HBA 10, HBD 7, PSA 208.82, QED 0.27
Compound (SMILES): CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSPOLTOVKJJDMF-PYMCNQPYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.51, ALogP 0.06, HBA 10, HBD 6, PSA 200.03, QED 0.29
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JXOAFFINSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl
InChIKey: IWEYZOZHECWNRI-UHFFFAOYSA-N
Target: GTP-binding protein Rheb (SINGLE PROTEIN), Homo sapiens
UniProt: Q15382
Assay: In Vitro Kinase Assay: For the Rheb-dependent in vitro kinase assay, HA-GST-Rheb was first loaded with GTP-γ-S (Millipore #20-176) by incubating 600 ng/μL Rheb with 10 mM EDTA and 0.4 mM GTP-γ-S at 30° C. for 10 minutes. MgCl2 was added to a final concentration of 20 mM to stop the reaction. This mixture was used at 20× in the kinase assay.Loaded HA-GST-Rheb was then incubated with compound (final DMSO concentration 1%) for 30 minutes at room temperature. mTORC1, GFP-4E-BP1 substrate (Life Technologies #PV4759), and kinase assay buffer (HEPES pH 7.4, KCl, MgCl2) were added to the Rheb-compound mixture and incubated at room temperature for 20 minutes. ATP was then added, and the kinase reaction proceeded at 30° C. for 45 min before being stopped by the addition of SDS-PAGE loading buffer for Westerns or 10 mM EDTA for the LanthaScreen readout. During the kinase reaction, the final concentration of reagents is as follows: Rheb30 ng/μL, compoundvariable, GTPγS0.02 mM, EDTA0.5 mM, MgCl21 mM, mTORC1fixed volume of prep (molarity unknown), GFP-4E-BP1 substrate15 ng/μL, ATP0.5 mM. For LanthaScreen analysis (Thermo Fisher #PV4757), the manufacturer's instructions were followed and conditions were optimized for the amount of Rheb and mTORC1. The final concentration of reagents was as follows: 100 nM loaded HA-GST-Rheb, compound (variable), 0.5 mM EDTA, 10 mM MgCl2, 25 mM HEPES pH 7.4, 50 mM KCl, mTORC1 (fixed volume0.1 μL in 10 μL total volume), 0.4 μM GFP-4E-BP1 substrate, 0.5 mM ATP. Optimization is summarized in FIG. 1. Results were read on an EnVision reader (PerkinElmer) using 495ex/520em filters (Life Technologies, #PV00315).
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 264.12, ALogP 3.93, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCc1sc[n+](C)c1C.[I-]
InChIKey: VZESIFKJYMACAT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 142.25, ALogP 1.44, HBA 1, HBD 0, PSA 3.88, QED 0.52
Compound (SMILES): Cc1csc[n+]1C.[I-]
InChIKey: MJHRPWKNKAWBDQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 7 by Michaelis-Menten plot analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 114.19, ALogP 0.88, HBA 1, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URJRECBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JXOAFFINSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCc1sc[n+](C)c1C.[I-]
InChIKey: VZESIFKJYMACAT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis
Measurement: Ki = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 142.25, ALogP 1.44, HBA 1, HBD 0, PSA 3.88, QED 0.52
Compound (SMILES): Cc1csc[n+]1C.[I-]
InChIKey: MJHRPWKNKAWBDQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis
Measurement: Ki = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 114.19, ALogP 0.88, HBA 1, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URJRECBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JXOAFFINSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence of CH2-H4-folate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCc1sc[n+](C)c1C.[I-]
InChIKey: VZESIFKJYMACAT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Noncompetitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate at pH 8.25 by Michaelis-Menten plot analysis
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 142.25, ALogP 1.44, HBA 1, HBD 0, PSA 3.88, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URJRECBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URJRECBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1
InChIKey: ZRKDDZBVSZLOFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 333.16, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIKey: OYDONTLYHDHMNI-YJUBXGJFSA-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 286.42, ALogP 2.42, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCC3(CC2)C(=O)Nc2ccccc23)s1.O=C(O)C(F)(F)F
InChIKey: QTZSRHOGADAFSL-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 312.44, ALogP 3.54, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](N(C)C)[C@@H]2Cc2ccccc2)no1.O=C(O)C(F)(F)F
InChIKey: SPQZVCNCCIXUFZ-PPPUBMIESA-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 313.4, ALogP 2.37, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIKey: QUGUVQRAHIIBKP-IDVLALEDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 66835.63 nM (pChEMBL 4.170000076293945)
Descriptors: MW 314.43, ALogP 2.34, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ONJNZBOYWFPGOK-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 290.37, ALogP 0.94, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: PUBGCVPNVOXCRA-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 260.34, ALogP 1.32, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cc1cnc(N2CCC3(CCN(CC4CCCC4)C3=O)CC2)nc1.O=C(O)C(F)(F)F
InChIKey: CDGDITDBGHDIMQ-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 328.46, ALogP 2.79, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): O=C(O)C(F)(F)F.O=C1N(CC2CCCC2)CCC12CCN(c1ncc(F)cn1)CC2
InChIKey: QUHZMMPTHITQNY-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 332.42, ALogP 2.62, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COCCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: HNXKUFOPVCELHL-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 1.88, HBA 5, HBD 0, PSA 48.73, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CCOCC1)CC2)c1ccccc1
InChIKey: GCPWHTWQUORGHE-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 378.54, ALogP 2.64, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CN(C)Cc1cnc2n1CCN(C(=O)Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIKey: FALSHKIQFYFUAK-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 330.41, ALogP 1.71, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): O=C(CC1CCCC1)N1CC[C@H]2[C@H]1CCN2c1nncs1.O=C(O)C(F)(F)F
InChIKey: GYYXGXHYCOOUAY-KZCZEQIWSA-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 306.44, ALogP 2.3, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cnc(N2CCN(C)c3ncccc3C2)nc1.O=C(O)C(F)(F)F
InChIKey: BJNNUOWAFXXKRK-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 255.32, ALogP 1.64, HBA 5, HBD 0, PSA 45.15, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)c1c(-c2ccoc2)ncc2c1CCN(C1CCOC1)C2
InChIKey: VKGOZTKJTIHRCQ-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 314.34, ALogP 2.19, HBA 5, HBD 1, PSA 75.8, QED 0.94
Compound (SMILES): CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1.O=C(O)C(F)(F)F
InChIKey: OBLCTAOMHKFUIT-QJHJCNPRSA-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 344.46, ALogP 2.04, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F
InChIKey: GTIKDMOQMWLVTE-RCPFAERMSA-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 346.41, ALogP 0.87, HBA 7, HBD 0, PSA 59.31, QED 0.82
Compound (SMILES): CCc1ccc2c(C3CN(CC4CCC4)C3)ncn2c1.O=C(O)C(F)(F)F
InChIKey: IZIGYOPNDJOQOJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15731.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.39, ALogP 3.1, HBA 3, HBD 0, PSA 20.54, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1Cc2nc(CN3CCCCC3)oc2C1
InChIKey: VDFQNEUBGLYDIV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33675.29 nM (pChEMBL 4.46999979019165)
Descriptors: MW 350.42, ALogP 3.3, HBA 4, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): Cn1nc(Cn2ccnc2)c2c1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIKey: SWMMTLMTXQECPU-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 281.32, ALogP 0.98, HBA 7, HBD 0, PSA 64.66, QED 0.72
Compound (SMILES): Fc1ccc(N2CCC3(CC2)CC(OCc2cccnc2)CO3)cc1.O=C(O)C(F)(F)F
InChIKey: GTUALFVJZKGZAY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23250.87 nM (pChEMBL 4.630000114440918)
Descriptors: MW 342.41, ALogP 3.57, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): COc1cccc(CN2CCC3(CCN(c4ncc(C)cn4)CC3)C2)c1.O=C(O)C(F)(F)F
InChIKey: NMDSZBLOLZZBIT-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 352.48, ALogP 3.29, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccco1)N1CCO[C@@H]2CN(c3ccccn3)CC[C@@H]2C1
InChIKey: NGJBKSIUMHOLEF-VNYZMKMESA-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 327.38, ALogP 2.04, HBA 5, HBD 0, PSA 58.81, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2nc3c(s2)CCCN3C(=O)C2CC2)cn1.O=C(O)C(F)(F)F
InChIKey: MVLCEGWRRCIMMN-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 342.42, ALogP 2.79, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): CN1CC2(CCN(CC3CC3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIKey: DNFDZMZWNIJFTK-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 350.48, ALogP 2.19, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CN(C)C(=O)CN1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2.O=C(O)C(F)(F)F
InChIKey: RHCBMZDYBABFLM-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 381.5, ALogP 0.87, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): Cc1ccsc1CN1C[C@@H]2COC[C@]2(COCC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIKey: NEFQQECPPMMUND-CVLQQERVSA-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 338.47, ALogP 1.61, HBA 5, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CN(C)C(=O)COC[C@]12COC[C@H]1CN(CCc1ccccc1)C2.O=C(O)C(F)(F)F
InChIKey: INWWFVUBOVAANH-ZFNKBKEPSA-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 332.44, ALogP 1.28, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): Cc1csc(CN2C[C@@H]3COC[C@]3(COCC(=O)N(C)C)C2)n1.O=C(O)C(F)(F)F
InChIKey: RTCMKDWHHZAWHQ-CACIRBSMSA-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 339.46, ALogP 1, HBA 6, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccco1)C2.O=C(O)C(F)(F)F
InChIKey: NEEQEZYDPCPAFS-CACIRBSMSA-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 308.38, ALogP 0.83, HBA 5, HBD 0, PSA 55.15, QED 0.78
Compound (SMILES): CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIKey: YVJQWDRLUDZBSL-CLRXKPRGSA-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 318.42, ALogP 1.24, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): Cc1nc(CN2C[C@@H]3COC[C@]3(COCC(=O)N(C)C)C2)cs1.O=C(O)C(F)(F)F
InChIKey: WAUGCSKIBBBKAL-CACIRBSMSA-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 339.46, ALogP 1, HBA 6, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIKey: TXAMXEKIARJPFV-JJZGMWGRSA-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 334.4, ALogP 1.43, HBA 7, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIKey: LXLISGICDCAGGX-QALYCTJVSA-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 304.39, ALogP 1.43, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)C1Cc2nc(-c3ccsc3)sc2N1CC1CC1.O=C(O)C(F)(F)F
InChIKey: KYGGPPGTXQRFRY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27359.54 nM (pChEMBL 4.559999942779541)
Descriptors: MW 382.51, ALogP 4.05, HBA 6, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CC(=O)NCC(=O)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIKey: RLSHYPLKZYHJCC-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 343.39, ALogP 0.45, HBA 6, HBD 1, PSA 89.35, QED 0.85
Compound (SMILES): Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccs2)cn1.O=C(O)C(F)(F)F
InChIKey: NLIUJJGSCDYAHG-OJERSXHUSA-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 317.42, ALogP 1.65, HBA 6, HBD 0, PSA 54.26, QED 0.86
Compound (SMILES): N#Cc1ccc(N2CCCC3(CCN(c4cccnc4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZHVFRMIMTKQSSU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24614.31 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.45, ALogP 3.84, HBA 4, HBD 0, PSA 43.16, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIKey: KDIWQDZEZWJXGB-SQFLUBDYSA-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 328.37, ALogP 1.37, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): O=C(O)C(F)(F)F.O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1
InChIKey: JSVJPGXBQNRHLT-BMDXIMQFSA-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 318.39, ALogP 2.43, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCn3c(CNC(=O)c4cccn4C)cnc3C2)s1.O=C(O)C(F)(F)F
InChIKey: VWVSFOHDPBGVNP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 64796.08 nM (pChEMBL 4.190000057220459)
Descriptors: MW 369.49, ALogP 2.54, HBA 6, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): Cc1noc(C)c1CN1CCOC2(CCCN(c3nncs3)C2)C1.O=C(O)C(F)(F)F
InChIKey: WZIZKPYETSXBEX-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 349.46, ALogP 2.01, HBA 8, HBD 0, PSA 67.52, QED 0.84
Compound (SMILES): CC(=O)N1CC(=O)N(c2ccsc2)CC12CCN(Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIKey: IBMLWAGVKGCWRR-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 370.48, ALogP 1.98, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)o1.O=C(O)C(F)(F)F
InChIKey: MWPZLZIIZPAWTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 37159.93 nM (pChEMBL 4.429999828338623)
Descriptors: MW 352.35, ALogP 2.06, HBA 6, HBD 1, PSA 101.47, QED 0.77
Compound (SMILES): CC(C)Nc1nc2c(cc1C(=O)NCC1CC1)CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIKey: SLKRJHGDDXNNJF-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 = 20474.81 nM (pChEMBL 4.690000057220459)
Descriptors: MW 380.51, ALogP 1.4, HBA 5, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1.O=C(O)C(F)(F)F
InChIKey: QFXQQYPKSWBNCH-HNOOLODWSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 59401.18 nM (pChEMBL 4.230000019073486)
Descriptors: MW 358.41, ALogP 2.86, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1cccc(CN2CCC3(COCc4cnc(N(C)C)nc43)C2)c1.O=C(O)C(F)(F)F
InChIKey: XLSVAJZSGLZGFA-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 354.45, ALogP 2.23, HBA 6, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): Cc1nnc(N2C[C@@H](OCC3CCCC3)[C@H]3OCCC[C@H]32)s1.O=C(O)C(F)(F)F
InChIKey: PAPXSPPUWDRMRR-QRWISWEOSA-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 323.46, ALogP 2.79, HBA 6, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): Cc1ccc(N2CCCC3(COCCN(c4ccccn4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIKey: ZJKOXFUHXVETMH-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 339.44, ALogP 2.3, HBA 6, HBD 0, PSA 54.38, QED 0.84
Compound (SMILES): Cc1ccc(N2CCCC3(COCCN(c4ncccn4)C3)C2)nn1.O=C(O)C(F)(F)F
InChIKey: UOQOMYABVOSCPV-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 340.43, ALogP 1.7, HBA 7, HBD 0, PSA 67.27, QED 0.82
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(-c2ccc3c(c2)CCC32CCN(c3nncs3)CC2)ccn1
InChIKey: KSTDDXKQVXIJNH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19579.04 nM (pChEMBL 4.710000038146973)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): O=C(O)C(F)(F)F.O=c1ccc2c(n1CC1CCOCC1)CCN(Cc1ccoc1)CC2
InChIKey: OYTHGMSSPPWSTO-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 342.44, ALogP 2.47, HBA 5, HBD 0, PSA 47.61, QED 0.86
Compound (SMILES): CC(C)(CO)CNC(=O)c1cc(-c2cc[nH]n2)n2ccccc12.O=C(O)C(F)(F)F
InChIKey: IOLFSHKJZHFWDS-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 = 22533.79 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.37, ALogP 2.08, HBA 4, HBD 3, PSA 82.42, QED 0.67
Compound (SMILES): CCOCC1CN(Cc2ccc(OC)cc2)Cc2nn(CC3CC3)cc21.O=C(O)C(F)(F)F
InChIKey: FQCXPLLDYLOVBJ-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 355.48, ALogP 3.44, HBA 5, HBD 0, PSA 39.52, QED 0.73
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ccncn1)CC2.O=C(O)C(F)(F)F
InChIKey: OZTQAIWIPGHHTJ-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 = 25712.92 nM (pChEMBL 4.590000152587891)
Descriptors: MW 354.46, ALogP 1.9, HBA 6, HBD 2, PSA 83.04, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC1CC1)CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIKey: YUXIIMSLOZSCFG-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 = 14792.71 nM (pChEMBL 4.829999923706055)
Descriptors: MW 352.46, ALogP 0.62, HBA 5, HBD 2, PSA 91.4, QED 0.81
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIKey: QUGUVQRAHIIBKP-IDVLALEDSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 70330.4 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.43, ALogP 2.34, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F
InChIKey: GTIKDMOQMWLVTE-RCPFAERMSA-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 346.41, ALogP 0.87, HBA 7, HBD 0, PSA 59.31, QED 0.82
Compound (SMILES): CCc1ccc2c(C3CN(CC4CCC4)C3)ncn2c1.O=C(O)C(F)(F)F
InChIKey: IZIGYOPNDJOQOJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18676.71 nM (pChEMBL 4.730000019073486)
Descriptors: MW 269.39, ALogP 3.1, HBA 3, HBD 0, PSA 20.54, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1Cc2nc(CN3CCCCC3)oc2C1
InChIKey: VDFQNEUBGLYDIV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23477.82 nM (pChEMBL 4.630000114440918)
Descriptors: MW 350.42, ALogP 3.3, HBA 4, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): Fc1ccc(N2CCC3(CC2)CC(OCc2cccnc2)CO3)cc1.O=C(O)C(F)(F)F
InChIKey: GTUALFVJZKGZAY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15835.01 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.41, ALogP 3.57, HBA 4, HBD 0, PSA 34.59, QED 0.85