lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: HMVYUZKHUJKBLT-LVWGJNHUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.5, ALogP 3.27, HBA 6, HBD 1, PSA 88.07, QED 0.69
Compound (SMILES): CCCCNC(=O)N(O)C1N(/N=C/c2ccco2)C(=S)SC1(C)C
InChIKey: IGMDTYYPULFMCG-LICLKQGHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.5, ALogP 3.25, HBA 6, HBD 2, PSA 81.31, QED 0.26
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: DLPMVOMDZOVFRM-SRZZPIQSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.38, ALogP 1.61, HBA 5, HBD 2, PSA 89.02, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: BKKHELONVBNZSN-PXLXIMEGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 3.9, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: CCKFTUAGEUQOEG-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.38, ALogP 1.96, HBA 4, HBD 3, PSA 99.24, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1cccnc1
InChIKey: ZREUGGCEXHHQMO-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.43, ALogP 3.42, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1
InChIKey: WKZRFTJVISLDLA-XDJHFCHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.48, ALogP 3.85, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): COc1ccc(/C=N/N=C/c2cnc(O)c(C#N)c2Nc2ccccc2)cc1
InChIKey: JZQRZRCNWGOGGU-OEIKEGJISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 2, PSA 102.89, QED 0.51
Compound (SMILES): CC1CCC/C(=N\NC(=O)c2ccncc2)C1
InChIKey: UYQHHKANUYIZLE-NTCAYCPXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 2.38, HBA 3, HBD 1, PSA 54.35, QED 0.79
Compound (SMILES): C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1
InChIKey: FVWWCDFTUVZMAB-ZSOIEALJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.35, ALogP 2.5, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): CC(/C=N\NC(=O)Cn1cncn1)=C/c1ccc(C(C)C)cc1
InChIKey: VGZNGFWMGAZTRU-XFHLAZCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.39, ALogP 2.61, HBA 5, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N
InChIKey: JURYGFGYCTVPKS-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.3, ALogP 0.71, HBA 8, HBD 3, PSA 110.58, QED 0.42
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: YILAOMXYIHGSSQ-FSJBWODESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.38, ALogP 3.89, HBA 5, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(OC)cc1
InChIKey: OXWJOZUDJFEURL-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.82, ALogP 4.39, HBA 6, HBD 1, PSA 68.87, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(/N=C/N(C)C)c(C(=O)OCC)c1C
InChIKey: JYRNBBRAGVXLCQ-OVCLIPMQSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.39, ALogP 2.63, HBA 6, HBD 0, PSA 68.2, QED 0.46
Compound (SMILES): CC(Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: ZWYOQNMHRGTUPL-WOJGMQOQSA-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 310.36, ALogP 2.49, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: POSRUYVVJMOFRO-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.24, ALogP 1.69, HBA 4, HBD 2, PSA 100.39, QED 0.5
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1
InChIKey: HNLGEUYKJOBXHH-FRKPEAEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.19, ALogP 4.62, HBA 3, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: SEULMPQPOQRZOO-RGVLZGJSSA-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 432.46, ALogP 1.11, HBA 6, HBD 3, PSA 145.24, QED 0.42
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1
InChIKey: ZERNBOROPCJJKR-QGOAFFKASA-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 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccccc1F
InChIKey: TYNVWGPDNYELLQ-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.49, ALogP 4.73, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): N/N=C(\c1ccccc1)c1cc(Br)ccc1N
InChIKey: IRDUHPSVEBCHJM-GHRIWEEISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.16, ALogP 2.74, HBA 3, HBD 2, PSA 64.4, QED 0.39
Compound (SMILES): CN1CCN(/C=N/C2=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1
InChIKey: YYKGEQLXOIOEML-WGOQTCKBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.51, ALogP 3.45, HBA 5, HBD 0, PSA 68.93, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1
InChIKey: UKKSTADCLIYIGP-YDZHTSKRSA-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 385.43, ALogP 3.04, HBA 6, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1
InChIKey: FONDUNJVVLJZRU-WOJGMQOQSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.4, ALogP 2.03, HBA 5, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N\c1ccccc1
InChIKey: GEXUSHKJKWUALU-ZXQIJLNISA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.54, ALogP 5.04, HBA 9, HBD 0, PSA 116.39, QED 0.23
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1
InChIKey: GHVIJXUCZKWOGA-DQAKUKQTSA-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 372.43, ALogP 2.61, HBA 6, HBD 2, PSA 101.91, QED 0.62
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1
InChIKey: XTCJUUPOEIFRFK-BUVRLJJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.43, ALogP 4.39, HBA 6, HBD 1, PSA 64.33, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1)c1cccs1
InChIKey: OHJHISCPGPWOJT-RVDMUPIBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.35, ALogP 2.67, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIKey: SATRNEABZQPKNK-VAWYXSNFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.33, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(Nc1ccc2ccccc2c1)C(=O)N/N=C/c1ccncc1
InChIKey: QBQDXZKSXSOXEE-FYJGNVAPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.38, ALogP 3.19, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): Cc1c(/N=C/c2ccc[nH]2)c(=O)n(-c2ccccc2)n1C
InChIKey: GIYOYSDXBNJLHC-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 2.56, HBA 4, HBD 1, PSA 55.08, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)/N=c2\sccn2C)cc1
InChIKey: SUIQNFLRBYRYRI-ICFOKQHNSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 335.45, ALogP 2.19, HBA 5, HBD 1, PSA 63.46, QED 0.91
Compound (SMILES): CSc1ccc(/C=N\NC(=O)CC(=O)NC(C)C)cc1
InChIKey: SRTULEHVKAFFFH-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.39, ALogP 1.77, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): COc1ccc(-n2c(SCC(=O)/C(C#N)=C(\C)N)nc3ccccc3c2=O)cc1OC
InChIKey: MUIONQHLCANOCT-DTQAZKPQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 2.82, HBA 9, HBD 1, PSA 120.23, QED 0.26
Compound (SMILES): COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1O
InChIKey: BRNAGEXGPAEQKD-XSFVSMFZSA-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 341.41, ALogP 2.57, HBA 6, HBD 1, PSA 57.53, QED 0.85
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC(C)C)C2c1ccc(OC)c(O)c1
InChIKey: CTCTXNAGGNOQLO-LYBHJNIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.5, ALogP 3.81, HBA 8, HBD 2, PSA 114.65, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCN(CC(O)COCc3ccccc3)CC2)ccc1O
InChIKey: XLXGJVDIRXBJDZ-AFUMVMLFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.53, ALogP 2.14, HBA 7, HBD 3, PSA 103.62, QED 0.39
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C(\C)c1ccco1
InChIKey: ZETQPFIHTLUNII-RIYZIHGNSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 262.27, ALogP 0.63, HBA 5, HBD 2, PSA 96.06, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1
InChIKey: HKFBVGCELHTMFP-YDZHTSKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.55, ALogP 4, HBA 7, HBD 1, PSA 76.35, QED 0.22
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COc1ncnc2ccc(Br)cc12
InChIKey: PKMQJWLIHPAZGM-BVFUVBBOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.17, ALogP 3.15, HBA 6, HBD 2, PSA 102.88, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F
InChIKey: BPYYPLIJRDWMCC-OPEKNORGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 534.34, ALogP 4.13, HBA 8, HBD 1, PSA 120.88, QED 0.24
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCOCC1
InChIKey: LPMXSHXJDGRBIP-CIAFOILYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 354.41, ALogP 1.69, HBA 6, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2N)C1
InChIKey: XNPJRPDGAPQDSN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 230.31, ALogP 2.95, HBA 3, HBD 2, PSA 55.12, QED 0.77
Compound (SMILES): O=C(CO/N=C/c1ccccc1OC(F)F)NCc1cccs1
InChIKey: VSICFUVRFHDXRY-UFWORHAWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 340.35, ALogP 3.02, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCOCC1
InChIKey: LPMXSHXJDGRBIP-CIAFOILYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 354.41, ALogP 1.69, HBA 6, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2N)C1
InChIKey: XNPJRPDGAPQDSN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 230.31, ALogP 2.95, HBA 3, HBD 2, PSA 55.12, QED 0.77
Compound (SMILES): O=C(CO/N=C/c1ccccc1OC(F)F)NCc1cccs1
InChIKey: VSICFUVRFHDXRY-UFWORHAWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 340.35, ALogP 3.02, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C)nc3c2)n1
InChIKey: XIEDKNUFRRDRNP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23896.75 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.28, ALogP 3, HBA 6, HBD 1, PSA 76.98, QED 0.78
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C(C)C)nc3c2)n1
InChIKey: QIWXDZNATRQSIW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34250.3 nM (pChEMBL 4.460000038146973)
Descriptors: MW 286.33, ALogP 3.82, HBA 6, HBD 1, PSA 76.98, QED 0.79
Compound (SMILES): Cc1nnc(N2CCc3cncnc3C2)c(C#N)c1C
InChIKey: HUUWZLQVBBTUMV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21403.94 nM (pChEMBL 4.670000076293945)
Descriptors: MW 266.31, ALogP 1.32, HBA 6, HBD 0, PSA 78.59, QED 0.77
Compound (SMILES): Cc1nnc(N2CCc3cnc(C(C)C)nc3C2)c(C#N)c1C
InChIKey: MKYIGDQGZFTGJP-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 308.39, ALogP 2.44, HBA 6, HBD 0, PSA 78.59, QED 0.85
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-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 = 18981.73 nM (pChEMBL 4.71999979019165)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2705.64 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O
InChIKey: JDSPPHATAXYPKQ-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 = 5387.07 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC(NC(=O)CSCC(N)=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WJLAEMUQQQEFSS-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 344.44, ALogP 2.87, HBA 4, HBD 2, PSA 81.42, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)COc2ccc3c(c2)OCC3O)cc1
InChIKey: JPWUZPNGRFNMLZ-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 313.35, ALogP 2.12, HBA 4, HBD 2, PSA 67.79, QED 0.89
Compound (SMILES): CCC(c1ccc(F)cc1F)N1CCN(CCO)CC1
InChIKey: BCCLLJPGOPHAGR-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 284.35, ALogP 2.03, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccc(C(C)=O)cc1CN1CCn2cccc2C1C
InChIKey: YJUZKJLYMKZVHY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31777.99 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 3.28, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): c1csc(N2CCN(c3ncnc4sccc34)CC2)n1
InChIKey: VOCCCDKWVRJPCB-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization Assay: Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embodiments of the present invention. A fluorescein-labeled 12-amino acid peptide derived from MLL containing the high affinity menin binding motif was produced (Yokoyama et al., Cell., 2005. 123(2): p. 207-18., herein incorporated by reference in its entirety). Upon binding of the peptide (1.7 kDa) to the much larger menin (-67 kDa), the rotational correlation time of the fluorophore (peptide labeled with fluorescein at N-terminus) changes significantly, resulting in a substantial increase in the measured fluorescence polarization and fluorescence anisotropy (excitation at 500 nm, emission at 525 nm). The fluorescence polarization (FP) assay was utilized to determine the Kd for the binding of menin and the MLL peptide using a serial dilution of menin and 50 nM fluorescein-labeled MLL peptide.
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 303.42, ALogP 2.47, HBA 7, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): CN1CCC(NC(=O)c2cc(F)cc(Cl)c2O)C1=O
InChIKey: FCASSOAFAVZQDU-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 = 40085.33 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.69, ALogP 1.15, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCNC(=O)CC2)c(C)n1CC(F)(F)F
InChIKey: WYUFNPYGLOXFMR-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 317.31, ALogP 1.63, HBA 3, HBD 1, PSA 54.34, QED 0.9
Compound (SMILES): Cc1nc(C(=O)N(C)CC(F)(F)C(F)(F)F)c2ccccn12
InChIKey: YAAHTZSWUUFMCG-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 321.25, ALogP 2.91, HBA 3, HBD 0, PSA 37.61, QED 0.82
Compound (SMILES): CN1CCc2ccc(NCc3cccs3)cc2C1=O
InChIKey: XRIQYHPUZAHBGF-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 272.37, ALogP 2.99, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC1CCN(c2ccc(C(=O)N3CCCC3c3nncn3C)cn2)CC1
InChIKey: FWUVOZCEHNBDSR-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 354.46, ALogP 2.42, HBA 6, HBD 0, PSA 67.15, QED 0.85
Compound (SMILES): CN1CCOC(CNCC(=O)NCCC2=CCCCC2)C1
InChIKey: KLLQTQWQCYZCFS-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 295.43, ALogP 0.91, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)C2CCN(c3ncccc3C#N)CC2)no1
InChIKey: ROLNXBFLORVNKF-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 311.35, ALogP 2.1, HBA 6, HBD 1, PSA 95.05, QED 0.93
Compound (SMILES): CC1CCN(c2ccc(C(=O)N3CCCC3c3ccc[nH]3)cn2)CC1
InChIKey: PWJLWDBFJYKVBM-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 338.46, ALogP 3.62, HBA 3, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2ccc(N3CCCC3c3nncn3C)nc2)CC1
InChIKey: GLIVBFQFNSHUBO-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 354.46, ALogP 2.42, HBA 6, HBD 0, PSA 67.15, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC2CCN(CC(F)(F)F)C2=O)cc1C
InChIKey: RTMTXGMDODFCEX-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 330.31, ALogP 2.36, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CN(CCOc1ccccc1)C(=O)Nc1cccn(C)c1=O
InChIKey: PQXJQYWRMCBFRY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15022.07 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.35, ALogP 1.93, HBA 4, HBD 1, PSA 63.57, QED 0.92
Compound (SMILES): Cc1ccn(C)c(=O)c1NC(=O)N(C)Cc1cccc(OC(C)C)c1
InChIKey: MUJWCRIZQWDYDC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18135.31 nM (pChEMBL 4.739999771118164)
Descriptors: MW 343.43, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): CCC(CNC(=O)COC)Oc1cccc(F)c1
InChIKey: NPIAWJAMHUTUQG-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 255.29, ALogP 1.75, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(C#N)NC(=O)CCCOc1cccc(C(C)=O)c1
InChIKey: GTSUZVXSFYHJML-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 288.35, ALogP 2.47, HBA 4, HBD 1, PSA 79.19, QED 0.59
Compound (SMILES): Cn1cccc(NC(=O)NCCc2cccc(O)c2)c1=O
InChIKey: YMLHSYUNUNTEQJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15480.65 nM (pChEMBL 4.809999942779541)
Descriptors: MW 287.32, ALogP 1.46, HBA 4, HBD 3, PSA 83.36, QED 0.8
Compound (SMILES): Cn1cccc(NC(=O)NCc2cccc(CO)c2)c1=O
InChIKey: XSCQQUFNJHEXGH-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 287.32, ALogP 1.2, HBA 4, HBD 3, PSA 83.36, QED 0.79
Compound (SMILES): CC(O)(CNc1ccc(Cl)c(C#N)n1)c1ccsc1
InChIKey: IBUMVZPQAQMNQL-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 = 44026.66 nM (pChEMBL 4.360000133514404)
Descriptors: MW 293.78, ALogP 2.99, HBA 5, HBD 2, PSA 68.94, QED 0.91
Compound (SMILES): Cn1cc(C(C)(O)CNc2ccc(Cl)c(C#N)n2)cn1
InChIKey: LCAXQEBCPQCOJM-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 291.74, ALogP 1.66, HBA 6, HBD 2, PSA 86.76, QED 0.89
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C)nc3c2)n1
InChIKey: XIEDKNUFRRDRNP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20444.19 nM (pChEMBL 4.690000057220459)
Descriptors: MW 258.28, ALogP 3, HBA 6, HBD 1, PSA 76.98, QED 0.78
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C(C)C)nc3c2)n1
InChIKey: QIWXDZNATRQSIW-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 286.33, ALogP 3.82, HBA 6, HBD 1, PSA 76.98, QED 0.79
Compound (SMILES): Cc1nnc(N2CCc3cncnc3C2)c(C#N)c1C
InChIKey: HUUWZLQVBBTUMV-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 266.31, ALogP 1.32, HBA 6, HBD 0, PSA 78.59, QED 0.77
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1013.76 nM (pChEMBL 5.989999771118164)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-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 = 9319.15 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O
InChIKey: JDSPPHATAXYPKQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5835.82 nM (pChEMBL 5.230000019073486)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): COc1ccc(C(C)=O)cc1CN1CCn2cccc2C1C
InChIKey: YJUZKJLYMKZVHY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 50586.54 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.39, ALogP 3.28, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CN1CCC(NC(=O)c2cc(F)cc(Cl)c2O)C1=O
InChIKey: FCASSOAFAVZQDU-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 = 21382.47 nM (pChEMBL 4.670000076293945)
Descriptors: MW 286.69, ALogP 1.15, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): Cc1nc(C(=O)N(C)CC(F)(F)C(F)(F)F)c2ccccn12
InChIKey: YAAHTZSWUUFMCG-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 = 27153.76 nM (pChEMBL 4.570000171661377)
Descriptors: MW 321.25, ALogP 2.91, HBA 3, HBD 0, PSA 37.61, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)C2CCN(c3ncccc3C#N)CC2)no1
InChIKey: ROLNXBFLORVNKF-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 311.35, ALogP 2.1, HBA 6, HBD 1, PSA 95.05, QED 0.93
Compound (SMILES): CN(CCOc1ccccc1)C(=O)Nc1cccn(C)c1=O
InChIKey: PQXJQYWRMCBFRY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15360.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 301.35, ALogP 1.93, HBA 4, HBD 1, PSA 63.57, QED 0.92
Compound (SMILES): Cc1ccn(C)c(=O)c1NC(=O)N(C)Cc1cccc(OC(C)C)c1
InChIKey: MUJWCRIZQWDYDC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21605.59 nM (pChEMBL 4.670000076293945)
Descriptors: MW 343.43, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cccc(NC(=O)NCCc2cccc(O)c2)c1=O
InChIKey: YMLHSYUNUNTEQJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13022.63 nM (pChEMBL 4.880000114440918)
Descriptors: MW 287.32, ALogP 1.46, HBA 4, HBD 3, PSA 83.36, QED 0.8
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C)nc3c2)n1
InChIKey: XIEDKNUFRRDRNP-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 258.28, ALogP 3, HBA 6, HBD 1, PSA 76.98, QED 0.78
Compound (SMILES): Cc1noc(C(C)Nc2ccc3oc(C(C)C)nc3c2)n1
InChIKey: QIWXDZNATRQSIW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43783.97 nM (pChEMBL 4.360000133514404)
Descriptors: MW 286.33, ALogP 3.82, HBA 6, HBD 1, PSA 76.98, QED 0.79
Compound (SMILES): Cc1nnc(N2CCc3cncnc3C2)c(C#N)c1C
InChIKey: HUUWZLQVBBTUMV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27462.24 nM (pChEMBL 4.559999942779541)
Descriptors: MW 266.31, ALogP 1.32, HBA 6, HBD 0, PSA 78.59, QED 0.77
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-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 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-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 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O
InChIKey: JDSPPHATAXYPKQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5737.09 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-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 = 22285.93 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1570.34 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O
InChIKey: JDSPPHATAXYPKQ-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 = 6420.85 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1021.86 nM (pChEMBL 5.989999771118164)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-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 = 9240.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2807.46 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89