lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6234 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)C(O)c1ccccc1
InChIKey: RFSJPRZOBLMLCJ-RIYZIHGNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.31, ALogP 1.84, HBA 6, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1
InChIKey: PXQDRLKPDIAMHV-NTEUORMPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): COc1cc(/C=N\n2nnnc2N)ccc1OCc1ccc(F)cc1
InChIKey: JFNFFOKQIVNSSR-OCKHKDLRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.33, ALogP 1.86, HBA 8, HBD 1, PSA 100.44, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=CC(=O)c3ccccc32)cc1
InChIKey: KBUVHVRMEGICBK-ZZEZOPTASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.74, HBA 3, HBD 0, PSA 63.57, QED 0.86
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: KFACDPBZBWTWMN-ZZIIXHQDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 522.43, ALogP 6.89, HBA 6, HBD 1, PSA 76.71, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccccc2)cc1
InChIKey: CKDPAQMRGIZDGB-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 5.21, HBA 6, HBD 0, PSA 77.83, QED 0.35
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94153 nM (pChEMBL 4.026000022888184)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)C(O)c1ccccc1
InChIKey: RFSJPRZOBLMLCJ-RIYZIHGNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 35061 nM (pChEMBL 4.460000038146973)
Descriptors: MW 305.31, ALogP 1.84, HBA 6, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1
InChIKey: PXQDRLKPDIAMHV-NTEUORMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  48430 nM (pChEMBL 4.315000057220459)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: KFACDPBZBWTWMN-ZZIIXHQDSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 3848 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.43, ALogP 6.89, HBA 6, HBD 1, PSA 76.71, QED 0.37
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by fluorescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  38780 nM (pChEMBL 4.410999774932861)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-FGBVKBMJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(C)c1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: JHGQSKQDTUYDRY-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 331.38, ALogP 0.89, HBA 7, HBD 1, PSA 93.26, QED 0.89
Compound (SMILES): Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)no1
InChIKey: OLCHKWNJRAOQSL-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 303.32, ALogP 0.07, HBA 7, HBD 1, PSA 93.26, QED 0.86
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1cc(C(C)(C)C)no1)CC2
InChIKey: ILSBRUOEQLLSGI-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 345.4, ALogP 1.06, HBA 7, HBD 1, PSA 93.26, QED 0.89
Compound (SMILES): COc1ccc(NC(C)C(=O)N2CCCC2)cn1
InChIKey: MXGSKLYASWNJTH-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 249.31, ALogP 1.51, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC1(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)CCS(=O)(=O)C1
InChIKey: JHAGFHULMATYNM-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 393.49, ALogP 1.63, HBA 6, HBD 2, PSA 105.23, QED 0.8
Compound (SMILES): CC(CN1CCCC1=O)NC(=O)c1ccc(-c2ccco2)[nH]c1=O
InChIKey: VUCOLFAFJUXHQN-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 = 7519.18 nM (pChEMBL 5.119999885559082)
Descriptors: MW 329.36, ALogP 1.38, HBA 4, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): N#Cc1ccc(C(=O)O)nc1/C=C/c1cccc(Cl)c1
InChIKey: YHZCKUDZLMJERT-GQCTYLIASA-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 284.7, ALogP 3.48, HBA 3, HBD 1, PSA 73.98, QED 0.94
Compound (SMILES): Cc1ccc(C)c(CC(=O)NC2(C#N)CCOCC2)c1
InChIKey: GTAIRJYYKGURPK-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 272.35, ALogP 2.03, HBA 3, HBD 1, PSA 62.12, QED 0.92
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1nccs1)CC2
InChIKey: LVPDVRFBAAPHAB-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 305.36, ALogP 0.23, HBA 7, HBD 1, PSA 80.12, QED 0.88
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cn1)N1CCc2nn(C)c(=O)cc2C1
InChIKey: QTEQAQOZEZZLPP-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 347.81, ALogP 1.21, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): Cc1nc(CNC2CCCN(c3cccnn3)C2)no1
InChIKey: FRCORLQVLPXUKX-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 274.33, ALogP 0.93, HBA 7, HBD 1, PSA 79.97, QED 0.89
Compound (SMILES): c1cncc(-c2noc(CNC3CCCN(c4cccnn4)C3)n2)c1
InChIKey: OYFCMXGCWPZIBI-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 337.39, ALogP 1.68, HBA 8, HBD 1, PSA 92.86, QED 0.75
Compound (SMILES): c1ccc(-c2nc(CNC3CCCN(c4cccnn4)C3)no2)cc1
InChIKey: VVTAEKUKDZYZQD-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 336.4, ALogP 2.29, HBA 7, HBD 1, PSA 79.97, QED 0.77
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(F)cc2Cl)c1
InChIKey: JSQBWPTYCDSXAB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 71860.99 nM (pChEMBL 4.139999866485596)
Descriptors: MW 375.83, ALogP 3.82, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(Br)ccc2Cl)c1
InChIKey: GINSTKYFWHDNMW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30242.02 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.74, ALogP 4.44, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)(C)c1nc(CNC2CCCN(c3cccnn3)C2)no1
InChIKey: MKBCGQRPHLMOGF-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 = 39630.16 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.41, ALogP 1.92, HBA 7, HBD 1, PSA 79.97, QED 0.92
Compound (SMILES): c1cnnc(N2CCCC(NCc3nc(-c4ccsc4)no3)C2)c1
InChIKey: LQQGSKXPWIGKHT-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 342.43, ALogP 2.35, HBA 8, HBD 1, PSA 79.97, QED 0.76
Compound (SMILES): c1cnnc(N2CCCC(NCc3nc(-c4cccs4)no3)C2)c1
InChIKey: GYLIFXIIMPBYQU-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 342.43, ALogP 2.35, HBA 8, HBD 1, PSA 79.97, QED 0.76
Compound (SMILES): c1ccc(-c2noc(CNC3CCCN(c4cccnn4)C3)n2)nc1
InChIKey: XPHZKTHZZCYXDG-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 337.39, ALogP 1.68, HBA 8, HBD 1, PSA 92.86, QED 0.75
Compound (SMILES): Cc1cc(C)n(C2CN(CC(=O)N(C)Cc3cnn(C)c3)C2)n1
InChIKey: MQEXULPRACEUDK-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 316.41, ALogP 0.75, HBA 6, HBD 0, PSA 59.19, QED 0.82
Compound (SMILES): Cc1ccsc1C(=O)N1CCC(Nc2cccnc2)CC1
InChIKey: HAEQWUZPJFSQNF-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 = 14518 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): Cc1cc(C(=O)N2CCC(Nc3cccnc3)CC2)c(C)s1
InChIKey: ZZOMPMUOJPNQHP-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 315.44, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cc(C(=O)N2CCC(Nc3cccnc3)CC2)ccc1C
InChIKey: GZNMZSBYJYMOLU-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 325.41, ALogP 3.12, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): COc1ccc(OC)c(C(=O)N2CCC(Nc3cccnc3)CC2)c1
InChIKey: YKSZGDQVMGPVMA-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 341.41, ALogP 2.82, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(C)c1Cl
InChIKey: ADVDDFLSSRRRKG-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 334.81, ALogP 1.29, HBA 6, HBD 0, PSA 67.15, QED 0.85
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccn2)C1
InChIKey: OQIOIULRXYNMQI-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 337.42, ALogP 2.94, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Cc1ccc(CCCC(=O)N(C)CCN2CCOCC2)cc1
InChIKey: TXYWWASPVTTZDH-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 304.43, ALogP 2.11, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)NC(C)(CO)C2CC2)c(C(F)(F)F)c1
InChIKey: RVWDBXKBZWKCNJ-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 346.35, ALogP 2.67, HBA 3, HBD 3, PSA 70.59, QED 0.74
Compound (SMILES): CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1
InChIKey: XQJFAOWHZPROOY-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 344.48, ALogP 0.68, HBA 6, HBD 1, PSA 78.68, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: BYRRACZGCBKYIP-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 = 11077.39 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.32, ALogP 2.24, HBA 5, HBD 0, PSA 51.66, QED 0.84
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: NOSNZVFENCJXKU-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 = 11099.3 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.4, ALogP 1.87, HBA 6, HBD 1, PSA 94.75, QED 0.89
Compound (SMILES): COc1ncc(C)cc1NC(=O)COCC(F)(F)F
InChIKey: QNKLJFQFLVSJHV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25311.57 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.23, ALogP 1.92, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cn[nH]c3C)CC2)c1
InChIKey: MKLCNRHAJGACTJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.46, ALogP 1.97, HBA 4, HBD 2, PSA 64.26, QED 0.79
Compound (SMILES): CC(CN1CCCC1=O)NC(=O)c1ccc(-c2ccco2)[nH]c1=O
InChIKey: VUCOLFAFJUXHQN-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 = 13696.78 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.36, ALogP 1.38, HBA 4, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cn1)N1CCc2nn(C)c(=O)cc2C1
InChIKey: QTEQAQOZEZZLPP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19859.14 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.81, ALogP 1.21, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(F)cc2Cl)c1
InChIKey: JSQBWPTYCDSXAB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 52565.47 nM (pChEMBL 4.28000020980835)
Descriptors: MW 375.83, ALogP 3.82, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(Br)ccc2Cl)c1
InChIKey: GINSTKYFWHDNMW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29686.59 nM (pChEMBL 4.53000020980835)
Descriptors: MW 436.74, ALogP 4.44, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)(C)c1nc(CNC2CCCN(c3cccnn3)C2)no1
InChIKey: MKBCGQRPHLMOGF-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 = 34053.23 nM (pChEMBL 4.46999979019165)
Descriptors: MW 316.41, ALogP 1.92, HBA 7, HBD 1, PSA 79.97, QED 0.92
Compound (SMILES): Cc1ccsc1C(=O)N1CCC(Nc2cccnc2)CC1
InChIKey: HAEQWUZPJFSQNF-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 301.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: BYRRACZGCBKYIP-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 = 8564.84 nM (pChEMBL 5.070000171661377)
Descriptors: MW 276.32, ALogP 2.24, HBA 5, HBD 0, PSA 51.66, QED 0.84
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIKey: NOSNZVFENCJXKU-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 = 12370.51 nM (pChEMBL 4.909999847412109)
Descriptors: MW 347.4, ALogP 1.87, HBA 6, HBD 1, PSA 94.75, QED 0.89
Compound (SMILES): COc1ncc(C)cc1NC(=O)COCC(F)(F)F
InChIKey: QNKLJFQFLVSJHV-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 278.23, ALogP 1.92, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cn[nH]c3C)CC2)c1
InChIKey: MKLCNRHAJGACTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.46, ALogP 1.97, HBA 4, HBD 2, PSA 64.26, QED 0.79
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cn1)N1CCc2nn(C)c(=O)cc2C1
InChIKey: QTEQAQOZEZZLPP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22977.43 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.81, ALogP 1.21, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): c1ccc(-c2noc(CNC3CCCN(c4cccnn4)C3)n2)nc1
InChIKey: XPHZKTHZZCYXDG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34207.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.39, ALogP 1.68, HBA 8, HBD 1, PSA 92.86, QED 0.75
Compound (SMILES): COc1ncc(C)cc1NC(=O)COCC(F)(F)F
InChIKey: QNKLJFQFLVSJHV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19410.15 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.23, ALogP 1.92, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cn[nH]c3C)CC2)c1
InChIKey: MKLCNRHAJGACTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 341.46, ALogP 1.97, HBA 4, HBD 2, PSA 64.26, QED 0.79
Compound (SMILES): c1ccc(-c2noc(CNC3CCCN(c4cccnn4)C3)n2)nc1
InChIKey: XPHZKTHZZCYXDG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44735.32 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.39, ALogP 1.68, HBA 8, HBD 1, PSA 92.86, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: XPMIABRYYGRCIC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1409.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 1.49, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1
InChIKey: PUXIQAJZFSPSDN-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 = 5799.24 nM (pChEMBL 5.239999771118164)
Descriptors: MW 287.32, ALogP 1.72, HBA 4, HBD 2, PSA 72.36, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)NCc2ccoc2)ccc1=O
InChIKey: ZRDCGYDSIQUNOM-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 247.25, ALogP 1.3, HBA 4, HBD 2, PSA 76.27, QED 0.86
Compound (SMILES): CN(Cc1ccsc1)C(=O)Nc1ccc(=O)n(C)c1
InChIKey: LKNJWNCSNCLTPA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4202.42 nM (pChEMBL 5.380000114440918)
Descriptors: MW 277.35, ALogP 2.11, HBA 4, HBD 1, PSA 54.34, QED 0.93
Compound (SMILES): Cn1cc(NC(=O)NCc2ccsc2)ccc1=O
InChIKey: LALIJJOOVRPNFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2068.01 nM (pChEMBL 5.679999828338623)
Descriptors: MW 263.32, ALogP 1.77, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)CCc2ccsc2)ccc1=O
InChIKey: IDHJBKLGZXIYGT-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 = 13280.71 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.33, ALogP 2.02, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): Cc1noc(C(C)Nc2ccc(N3CCOCC3)cc2C)n1
InChIKey: YVJQFJDDHXKNPY-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 302.38, ALogP 2.7, HBA 6, HBD 1, PSA 63.42, QED 0.94
Compound (SMILES): CC(C)(C)c1nc(CN(CCC2CCCCC2)CC(N)=O)no1
InChIKey: QONKPMMDQLTJOY-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 322.45, ALogP 2.62, HBA 5, HBD 1, PSA 85.25, QED 0.83
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c(C(=O)O)c1
InChIKey: MDWCNQAKANCWRN-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 = 22514.9 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.39, ALogP 2.68, HBA 5, HBD 2, PSA 101.29, QED 0.73
Compound (SMILES): Cc1ccc(C)c(OC2CCN(C(=O)CNc3ccccc3Cl)CC2)c1
InChIKey: VDTHHKVISFVWBD-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 = 10701.14 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.9, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cn1cc(Br)cc(NC(=O)CC(C)(C)C)c1=O
InChIKey: WZSIVJCISYQDNE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13853.23 nM (pChEMBL 4.860000133514404)
Descriptors: MW 301.18, ALogP 2.52, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCC(=O)Nc1cc(Br)cn(C)c1=O
InChIKey: QAKLZPHZJSZPHA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7656.57 nM (pChEMBL 5.119999885559082)
Descriptors: MW 259.1, ALogP 1.5, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): Cn1cc(Br)cc(NC(=O)CC2CCC2)c1=O
InChIKey: LIEHYPYLCPIIJL-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 299.17, ALogP 2.28, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): COCCn1cc(NC(=O)NC(C)CCc2ccccc2)ccc1=O
InChIKey: HWSDMOODHXHDHW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3090.34 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.43, ALogP 2.64, HBA 4, HBD 2, PSA 72.36, QED 0.77
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)CC1CCC1
InChIKey: SYLCKOUNRHOPTK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7560.41 nM (pChEMBL 5.119999885559082)
Descriptors: MW 234.3, ALogP 1.82, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): COCCn1cc(NC(=O)C(C)CCc2ccccc2F)ccc1=O
InChIKey: WBUYTDAIXOBKFO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3962.12 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.4, ALogP 2.84, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1ccc(O)c(CNCC(C)c2nc3ccccc3o2)n1
InChIKey: QKEYSCRJKYLQSE-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 297.36, ALogP 3.13, HBA 5, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): Cc1nnc(NCCC(=O)NCc2ccccc2)c(C#N)c1C
InChIKey: LBFDASPQBUJWSV-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 309.37, ALogP 2.08, HBA 5, HBD 2, PSA 90.7, QED 0.85
Compound (SMILES): Cc1nnc(NCCC(=O)N(C)Cc2ccccc2)c(C#N)c1C
InChIKey: GPGSNPJRQMQWNG-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 323.4, ALogP 2.43, HBA 5, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): Cn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: MIEYOEBMOKJGLW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14118.65 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 1.35, HBA 7, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCn1nc2c(cc1=O)CN(c1ncnc3ccsc13)CC2
InChIKey: ZHWPDNIQYHZNLX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54337.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 313.39, ALogP 1.83, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1cccc(CNc2cc(C)nc(-c3ccncc3)n2)c1OC
InChIKey: GOYYANWVIIOLJE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 91843.84 nM (pChEMBL 4.039999961853027)
Descriptors: MW 336.4, ALogP 3.48, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): CC(Cc1ccco1)NC(=O)CCn1cccn1
InChIKey: LXALLMHXISZLKI-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 247.3, ALogP 1.61, HBA 4, HBD 1, PSA 60.06, QED 0.84
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)Cn1cc(C(N)=O)c(-c2ccccc2)n1
InChIKey: USRYAXRKQYVTKZ-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 339.4, ALogP 1.7, HBA 5, HBD 2, PSA 113.8, QED 0.83
Compound (SMILES): FC(F)(F)c1cccnc1N1CCC(OC2CCOCC2)CC1
InChIKey: BIVSDQXSOJMQMU-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 330.35, ALogP 3.26, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): O=C(Nc1cccn(Cc2ccccc2)c1=O)c1ccncc1F
InChIKey: YCMNSWFOYBDPHZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35675.03 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.33, ALogP 2.68, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): NC(=O)CCS(=O)(=O)Cc1ccc(OCC(F)(F)F)cc1
InChIKey: PDXREEBWZFBFPO-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 325.31, ALogP 1.42, HBA 4, HBD 1, PSA 86.46, QED 0.82
Compound (SMILES): O=C(NC1CCCN(c2ccc(OC(F)F)cc2)C1)c1ccon1
InChIKey: LEICLVJHDQGHEX-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 337.33, ALogP 2.67, HBA 5, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)NCc1cccc(F)c1
InChIKey: POYRGBHIKINMQK-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 = 9427.23 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.31, ALogP 2.15, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: DLTPKYADHJQSSP-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 = 5216.43 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.3, ALogP 2.89, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cccc(Cl)c1
InChIKey: DBEGURASFTYNAP-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 = 4768.96 nM (pChEMBL 5.320000171661377)
Descriptors: MW 290.75, ALogP 2.53, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): Cc1cc(=O)n(C)cc1NC(=O)Cc1cc(F)ccc1F
InChIKey: QDFVYKJLNMYBRT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1690.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.29, ALogP 2.15, HBA 3, HBD 1, PSA 51.1, QED 0.94