lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIKey: VMRMKPQSNYOUMW-RGVLZGJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.37, ALogP 2.03, HBA 6, HBD 2, PSA 81.18, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2ccc(F)cc2)=C(O)O1
InChIKey: AIGDBKCEOYPXDI-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.24, ALogP 2.61, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc2c1
InChIKey: SFWQXHRHHWAJCJ-RGVLZGJSSA-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 344.85, ALogP 3.13, HBA 4, HBD 1, PSA 57.59, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XGYMJVFWAURNHR-FSJBWODESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.83, ALogP 3.97, HBA 6, HBD 3, PSA 133.93, QED 0.3
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1c[nH]c2ccccc12
InChIKey: MGIFEALHEGZXOD-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.92, ALogP 3.09, HBA 4, HBD 2, PSA 63.73, QED 0.49
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: BFBZXQKOVACZLB-IPBDZQFASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.65, ALogP 3.66, HBA 4, HBD 1, PSA 50.17, QED 0.31
Compound (SMILES): COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIKey: LMNIRPYQQKCQPE-DJKKODMXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.27, ALogP 3, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: WMMHVAPAZLFBOI-BYNJWEBRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): C=CCOc1ccccc1/C=N/O
InChIKey: PCWLXHIQGXUSCE-DHZHZOJOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 177.2, ALogP 2.06, HBA 3, HBD 1, PSA 41.82, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C
InChIKey: GGAHELMZYVZGFN-YPKPFQOOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.34, ALogP 2.39, HBA 3, HBD 0, PSA 34.36, QED 0.76
Compound (SMILES): NC(=O)/C(=N\O)c1ccccc1
InChIKey: FCVQWDOQFWTHET-YFHOEESVSA-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 164.16, ALogP 0.35, HBA 3, HBD 2, PSA 75.68, QED 0.38
Compound (SMILES): Clc1ccc(N/N=C/c2ccncc2)cc1Cl
InChIKey: WJFNMDDZICPGQN-LZYBPNLTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.13, ALogP 3.83, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: FQZLCXQAPMZMJU-ZVBGSRNCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.29, ALogP 5.35, HBA 6, HBD 1, PSA 63.58, QED 0.35
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1
InChIKey: VKQILKSNTNAHMH-ZCXUNETKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 2.39, HBA 6, HBD 0, PSA 77.73, QED 0.7
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/C1CCCCC1
InChIKey: SLMCBDBGOAOLJN-QGOAFFKASA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.45, ALogP 3.26, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cl.Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1
InChIKey: QLXNEBSAIZDLKR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: PUBCHEM_BIOASSAY: Counterscreen for Oxytocin Receptor (OXTR) agonists: Fluorescence-based cell-based high throughput dose response assay to identify agonists of the vasopressin 1 receptor (V1R). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 = 17545 nM (pChEMBL 4.760000228881836)
Descriptors: MW 283.16, ALogP 3.38, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C
InChIKey: QOPHQPYRPJVOFT-FBMGVBCBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.34, ALogP 3.07, HBA 4, HBD 1, PSA 63.83, QED 0.89
Compound (SMILES): Cn1/c(=N/C(=O)C2=NNC(=O)CC2)sc2ccccc21
InChIKey: UAJGIYCHDCFSON-YPKPFQOOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.33, ALogP 0.93, HBA 5, HBD 1, PSA 75.82, QED 0.85
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O
InChIKey: XGHJUNGQUGNFCJ-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21
InChIKey: XPSHKHBTBXRZIR-VXPUYCOJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.53, ALogP 2.72, HBA 6, HBD 0, PSA 80.97, QED 0.64
Compound (SMILES): Cn1cc(Br)c(C(=O)N/N=C/c2cccc(OC3CSC3)c2)n1
InChIKey: WWOAWXJTEAZYRV-UBKPWBPPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.28, ALogP 2.44, HBA 6, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1
InChIKey: RNUGHKFUMQCWGJ-VCHYOVAHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.36, ALogP 2.57, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=C(/C=N/O)CCCCCCN1CCCCCC1
InChIKey: FSQUTSYEUHSIMK-FYWRMAATSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.37, ALogP 2.84, HBA 4, HBD 1, PSA 52.9, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)o1
InChIKey: REZXESHDGCKUPH-OQLLNIDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 2, HBA 5, HBD 0, PSA 75.24, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIKey: IWCUPWOZOWVODD-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): CN1N=C(c2ccc(F)c(F)c2)CS/C1=N\Cc1ccccc1
InChIKey: POSCETJONNOEJC-JZJYNLBNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.39, ALogP 3.9, HBA 3, HBD 0, PSA 27.96, QED 0.85
Compound (SMILES): CC1=Nc2ncnn2C(c2ccccn2)/C1=C(\O)OC(C)C
InChIKey: YWSARRPFFSFLNM-WYMLVPIESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 2.56, HBA 7, HBD 1, PSA 85.42, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(/N=c2/sc(C(=O)OC)cc(=O)n2C2CC2)cc1
InChIKey: PKGRPJGXPVLJTG-VHEBQXMUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.42, ALogP 2.44, HBA 8, HBD 0, PSA 86.96, QED 0.75
Compound (SMILES): CCCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: GEOGIEIGSRKDRT-UDWIEESQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 4.32, HBA 5, HBD 0, PSA 48.64, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: XDKINYMTSPGNTM-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)cc1
InChIKey: QFQZDVSWJYYDOD-GXDHUFHOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.28, ALogP 3.14, HBA 2, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCCC1c1cccc(Cc2ccccc2F)n1
InChIKey: KCZBGWVXAILKFL-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 334.42, ALogP 2.91, HBA 3, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCCC(Cc2ccnc3ccncc23)CC1
InChIKey: CNZJQNZFYYTXSH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21600.33 nM (pChEMBL 4.670000076293945)
Descriptors: MW 319.43, ALogP 2.23, HBA 4, HBD 0, PSA 63.16, QED 0.87
Compound (SMILES): CN(C)C(=O)CN1CCCC1c1cccc(Cc2ccccc2F)n1
InChIKey: FOGZDHZAAFKKMW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 61073.31 nM (pChEMBL 4.210000038146973)
Descriptors: MW 341.43, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIKey: CREXPNZXWNRYEV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.11, HBA 4, HBD 1, PSA 66.32, QED 0.91
Compound (SMILES): CCCN(C(=O)c1ccncc1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: QBGWDBKTUNINNZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20572.44 nM (pChEMBL 4.690000057220459)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: DJVTVMSNHWSVHV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9132.47 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.45, ALogP 2.33, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CCCN(C(=O)c1cnccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: AORBWWDRHFKVRF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 60245.43 nM (pChEMBL 4.21999979019165)
Descriptors: MW 354.44, ALogP 2.49, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): CCCN(C(=O)c1cnc(C)cn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: BWNKHXQKEQWPLC-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 368.47, ALogP 2.8, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): COCCN(C(=O)c1cnccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: MEGOKCBIVHBKBH-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 1.73, HBA 8, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): Cc1nnsc1C(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C
InChIKey: OBPJNVSXYBVTDW-KZNAEPCWSA-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 370.52, ALogP 3.33, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc2cc(CNCCCN3CCOCC3)c(=O)[nH]c2c1C
InChIKey: OUXIYNIACYHAQE-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 329.44, ALogP 1.96, HBA 4, HBD 2, PSA 57.36, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)N1CCC(n2nc(-c3ccco3)ccc2=O)CC1
InChIKey: LIIOBSDVYIRHSF-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 329.4, ALogP 2.71, HBA 5, HBD 0, PSA 68.34, QED 0.85
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCCC(c2n[nH]c3nccnc23)C1
InChIKey: ARCMNTCZYIBSKX-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 339.37, ALogP 2.44, HBA 4, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCCC(c3nn(C)c4nccnc34)C2)s1
InChIKey: WFTVKSRXOOPFRK-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 327.46, ALogP 3.11, HBA 6, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): O=C(Cc1ccsc1)N1CCCC(c2n[nH]c3ncccc23)C1
InChIKey: YFQQTIRINPYCBC-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 326.43, ALogP 2.97, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1cc(-c2cnn(CCNC(=O)c3snnc3C)c2C2CC2)on1
InChIKey: UXGDHNIEBHXKBI-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 358.43, ALogP 2.31, HBA 8, HBD 1, PSA 98.73, QED 0.73
Compound (SMILES): Cc1cc(C)c2cc(CNC(C)C)c3nn(C)c(=O)n3c2c1
InChIKey: ZUOTWCCWXCXZKH-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 = 17022.27 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.39, ALogP 2.3, HBA 5, HBD 1, PSA 51.33, QED 0.81
Compound (SMILES): Cc1cc(C)c2cc(CNCc3cccnc3)c3nn(C)c(=O)n3c2c1
InChIKey: XZJIZBFJULHMNC-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 = 59051.81 nM (pChEMBL 4.230000019073486)
Descriptors: MW 347.42, ALogP 2.49, HBA 6, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): CCCN(C(=O)c1cccnc1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: KSUIBZHPWGENDF-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(C)N1CCC(Cc2cc(-c3cccc(C(=O)O)c3)ncn2)CC1
InChIKey: MPZJUKXBVZMNOT-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 3.5, HBA 4, HBD 1, PSA 66.32, QED 0.9
Compound (SMILES): CC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIKey: KKBFZCBSVHABGG-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 3.5, HBA 4, HBD 1, PSA 66.32, QED 0.9
Compound (SMILES): CC(=O)N1CCC(c2cc(C(F)(F)F)nc3nccn23)CC1
InChIKey: UHTPKADJVQQKLH-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 = 16682.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 312.3, ALogP 2.47, HBA 4, HBD 0, PSA 50.5, QED 0.81
Compound (SMILES): Cc1nccn1-c1cccc(C2CCCN(C3CCCC3)C2)n1
InChIKey: SDWKIKQEGMFBBR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32284.19 nM (pChEMBL 4.489999771118164)
Descriptors: MW 310.45, ALogP 3.7, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): CNc1cncc(C2CCCN2C(=O)Cn2c(=O)oc3ccccc32)n1
InChIKey: CHZXHGNVQKNYGN-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 = 30175.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.38, ALogP 1.79, HBA 7, HBD 1, PSA 93.26, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)NC(c1ccccn1)[C@H]1CC[C@H](CN)CC1
InChIKey: GPPUOYCDVFMQDC-SKIQCWHVSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9739.26 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.47, ALogP 3.33, HBA 4, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): Cc1nc(Nc2nnc(C)s2)cc(C2CCCN2C)n1
InChIKey: APJBNXKDIUQQEQ-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 290.4, ALogP 2.46, HBA 7, HBD 1, PSA 66.83, QED 0.94
Compound (SMILES): O=C(CO)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1
InChIKey: VXMUYQVTTPUKPO-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.8, ALogP 2.5, HBA 4, HBD 1, PSA 66.32, QED 0.94
Compound (SMILES): CN(C)c1ncc(CN2CCOC(C(=O)Nc3ccccc3)C2)cn1
InChIKey: MTNCWPHKOYTYSF-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.42, ALogP 1.38, HBA 6, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): O=C(C1CC1)N1CCC(c2nc(O)c3c(n2)CCN(C2CCCC2)C3)C1
InChIKey: YEXUSRSFQHHFNI-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 356.47, ALogP 2.21, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): CN1CCc2nc(C3CCN(C(=O)CCC4CCCC4)CC3)ncc2C1
InChIKey: MWIFMTRJFPCWKE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 45474.74 nM (pChEMBL 4.340000152587891)
Descriptors: MW 356.51, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): c1cc2nccc(CC3CCCN(Cc4ncc[nH]4)CC3)c2cn1
InChIKey: JIRNCGZKMCAVBI-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 321.43, ALogP 3.2, HBA 4, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CC(C)CCN1CCC2(CC1)NCc1ccccc1NC2=O
InChIKey: IIOMULKDAQXZCM-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 301.43, ALogP 2.61, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2CNC12CCN(CC1CCNC1)CC2
InChIKey: VOPYPORPDQMFCT-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 314.43, ALogP 1.17, HBA 4, HBD 3, PSA 56.4, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2CNC12CCN(CC1CCCC1)CC2
InChIKey: ZNXYFYXFMPLKLM-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.45, ALogP 2.75, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C1Nc2ccccc2CNC12CCN(CC1CC1)CC2
InChIKey: VZUAMEOSDXLMGR-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 285.39, ALogP 1.97, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1cc(C(=O)NCC(F)(F)F)c2c(C3CCCN3)noc2n1
InChIKey: WZTRSRAACXBUMF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38416.63 nM (pChEMBL 4.420000076293945)
Descriptors: MW 328.29, ALogP 2.25, HBA 5, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): COC(=O)CNC(=O)c1nc(-c2ccccc2OC)c2cnccn12
InChIKey: CLYOMSLHKYOTMT-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 = 79553.04 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.34, ALogP 1.31, HBA 7, HBD 1, PSA 94.82, QED 0.7
Compound (SMILES): Cn1nc(C2CCCN2)c2c(C(=O)NCC(F)(F)F)cc(C3CC3)nc21
InChIKey: QBYAIKAHQCIFAM-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 367.38, ALogP 2.56, HBA 5, HBD 2, PSA 71.84, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)N3CCCC3)n3ccccc23)cc1
InChIKey: IMYKVKQKLWTHKT-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 = 12334.08 nM (pChEMBL 4.909999847412109)
Descriptors: MW 369.45, ALogP 2.64, HBA 5, HBD 0, PSA 71.75, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2CN(C/C=C/c2ccccc2)C12CCNC2
InChIKey: JKMPREAPDFDLAO-RMKNXTFCSA-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 333.44, ALogP 2.89, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): O=C1Nc2ccccc2CN(CC2CCCC2)C12CCNC2
InChIKey: YVQGOSPZEAGXHH-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 299.42, ALogP 2.36, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C1Nc2ccccc2CN(CC2CC2)C12CCNC2
InChIKey: VWOMQPDJNLBVAI-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 271.36, ALogP 1.58, HBA 3, HBD 2, PSA 44.37, QED 0.86
Compound (SMILES): CN1Cc2ccccc2NC(=O)C12CCNC2
InChIKey: BJMMKCOGSSQQAT-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 231.3, ALogP 0.8, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): CCCN1Cc2ccccc2NC(=O)C12CCNC2
InChIKey: NJZJKTNRZMEPJK-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 259.35, ALogP 1.58, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CC(C)NC(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIKey: JKLKRJCUGCCPBV-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 292.39, ALogP 0.68, HBA 5, HBD 2, PSA 75.08, QED 0.84
Compound (SMILES): CC(O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: PXWXFSDBNAYILL-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 237.69, ALogP 2.03, HBA 4, HBD 1, PSA 50.94, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1
InChIKey: INHUZLKXQZRMLW-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.45, ALogP 4.18, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): Cn1c(CN2CCCc3cc(F)cc(F)c32)cc(=O)n(C)c1=O
InChIKey: YBFNRXXAYRPEJL-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 321.33, ALogP 1.31, HBA 5, HBD 0, PSA 47.24, QED 0.84
Compound (SMILES): CC(C)N(C)CC(=O)NCc1ccccc1N1CCN(C)CC1
InChIKey: JYTZEFBVXVXGBD-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 318.47, ALogP 1.39, HBA 4, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): COc1ccc(C(C)NCc2cscn2)cc1Cn1cccn1
InChIKey: JNQGTXLDLHGSFQ-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 328.44, ALogP 3.25, HBA 6, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCSCC3)c(C(=O)O)c2)s1
InChIKey: FKURSANQSHHYMY-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 398.53, ALogP 3.11, HBA 6, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): O=C(c1c[nH]nn1)N1CCCC1C1CCCCC1
InChIKey: LJJZOBHOAMJDPP-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 = 42322.2 nM (pChEMBL 4.369999885559082)
Descriptors: MW 248.33, ALogP 1.99, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccc(C(C)NCc2cccs2)cc1Cn1cccn1
InChIKey: ZZXREYCAIKMQRG-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 327.45, ALogP 3.85, HBA 5, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): COc1ccc(C(C)NCc2ccnn2C)cc1Cn1cccn1
InChIKey: QKTSWKSGNLKYNX-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 325.42, ALogP 2.52, HBA 6, HBD 1, PSA 56.9, QED 0.73
Compound (SMILES): COc1ccc(C(C)NCc2ccsc2)cc1Cn1cccn1
InChIKey: GYEPROLLRNQHPX-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 327.45, ALogP 3.85, HBA 5, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): COc1ccc(C(C)NCc2scnc2C)cc1Cn1cccn1
InChIKey: YDSOQCYFPXXEMW-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 342.47, ALogP 3.56, HBA 6, HBD 1, PSA 51.97, QED 0.71
Compound (SMILES): CCOc1ccc(N(CCC#N)C(=O)c2ccnc(SC)c2)cc1
InChIKey: YENDHBDXTFBTND-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 341.44, ALogP 3.76, HBA 5, HBD 0, PSA 66.22, QED 0.72
Compound (SMILES): COc1cc(CC(=O)Nc2cccc(C(=O)N(C)C)n2)ccc1C
InChIKey: SOTPPIVBRVYFSO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24773.02 nM (pChEMBL 4.610000133514404)
Descriptors: MW 327.38, ALogP 2.28, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): O=C(Nc1c(N2CCCC2)cccc1N1CCCC1)c1ccccn1
InChIKey: NRNJMEUICOVHFQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32126.24 nM (pChEMBL 4.489999771118164)
Descriptors: MW 336.44, ALogP 3.53, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC(NCc1cccc(OCC(N)=O)c1)CC2
InChIKey: NFIMQIHTTYGXCR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16980.78 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.42, ALogP 2.21, HBA 4, HBD 2, PSA 73.58, QED 0.81
Compound (SMILES): Cc1nnc2n1CCN(C(=O)c1ccc(Cn3cccc3)cc1)C2
InChIKey: KBMVNOWLMJAWMH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51199.97 nM (pChEMBL 4.289999961853027)
Descriptors: MW 321.38, ALogP 2.09, HBA 5, HBD 0, PSA 55.95, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)CN(C)CCOc2cccc(F)c2)c(C)c1C
InChIKey: RAEHECZIIIDOKD-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 350.46, ALogP 3.76, HBA 4, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CN(CC(C)(CO)CO)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: BHRYOLFHIQOZAW-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.2, ALogP 2.45, HBA 3, HBD 3, PSA 72.8, QED 0.78
Compound (SMILES): CC(NCCCN1CCCC1=O)c1cc(Br)ccc1F
InChIKey: HSIKZMPDBSHLGI-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 343.24, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(NCC1(N(C)C)CCOCC1)c1ccc(SC(F)F)cc1
InChIKey: IIOZZMKXPQEWEG-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 344.47, ALogP 3.76, HBA 4, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)nnn1-c1ccc2ncccc2c1
InChIKey: CHVKTVJDKFWVCA-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 323.36, ALogP 1.6, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC2)nnn1-c1ccc2ncccc2c1
InChIKey: WXHAPYBBBXEEHL-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 293.33, ALogP 1.97, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(NCc2nc(C)ccc2O)c1
InChIKey: HORWAULUDWCITR-UHFFFAOYSA-N
Target: Tryptophan--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFT3
Assay: Biochemical assay for Mt-TrpRS
Measurement: IC50 = 81773.47 nM (pChEMBL 4.090000152587891)
Descriptors: MW 228.29, ALogP 3.02, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): CCC(c1ccncc1)N(C)S(C)(=O)=O
InChIKey: NUVBAWZPTDXHML-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 228.32, ALogP 1.42, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCCC(Cc2ccnc3ccncc23)CC1
InChIKey: CNZJQNZFYYTXSH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22808.33 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.43, ALogP 2.23, HBA 4, HBD 0, PSA 63.16, QED 0.87
Compound (SMILES): CN(C)C(=O)CN1CCCC1c1cccc(Cc2ccccc2F)n1
InChIKey: FOGZDHZAAFKKMW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51246.95 nM (pChEMBL 4.289999961853027)
Descriptors: MW 341.43, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCN(C(=O)c1ccncc1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: QBGWDBKTUNINNZ-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 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: DJVTVMSNHWSVHV-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 369.45, ALogP 2.33, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CCCN(C(=O)c1cnccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: AORBWWDRHFKVRF-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.44, ALogP 2.49, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): CCCN(C(=O)c1cnc(C)cn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: BWNKHXQKEQWPLC-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.47, ALogP 2.8, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): COCCN(C(=O)c1cnccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: MEGOKCBIVHBKBH-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 370.44, ALogP 1.73, HBA 8, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc(CNC(C)C)c3nn(C)c(=O)n3c2c1
InChIKey: ZUOTWCCWXCXZKH-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 = 18379.04 nM (pChEMBL 4.739999771118164)
Descriptors: MW 298.39, ALogP 2.3, HBA 5, HBD 1, PSA 51.33, QED 0.81
Compound (SMILES): CCCN(C(=O)c1cccnc1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: KSUIBZHPWGENDF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16846.65 nM (pChEMBL 4.769999980926514)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2cc(C(F)(F)F)nc3nccn23)CC1
InChIKey: UHTPKADJVQQKLH-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 = 13521.89 nM (pChEMBL 4.869999885559082)
Descriptors: MW 312.3, ALogP 2.47, HBA 4, HBD 0, PSA 50.5, QED 0.81