lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C(Nc2cccc(O)c2)CC(c2ccco2)C1
InChIKey: HTXOATLPOPHASW-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.3, ALogP 3.43, HBA 4, HBD 2, PSA 62.47, QED 0.9
Compound (SMILES): C=CCN1/C(=N\c2cccnc2)SCC1(O)c1ccc(C)cc1
InChIKey: WZTRFZMCHBAZNP-LVZFUZTISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.44, ALogP 3.46, HBA 4, HBD 1, PSA 48.72, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C2(O)CS/C(=N\c3cccnc3)N2Cc2ccco2)c1
InChIKey: HVCZYYJRZFUQRZ-ATJXCDBQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.77, HBA 7, HBD 1, PSA 80.32, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1C)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: RPEJFSUSPKOPJU-HZHRSRAPSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 4.46, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c1
InChIKey: QXYCWPYEUCWASO-CIAFOILYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.36, ALogP 4.59, HBA 5, HBD 2, PSA 104.41, QED 0.32
Compound (SMILES): C/C(CC(O)c1ccc2ccccc2n1)=N/O
InChIKey: BRHKOJCUSVQRPC-DHDCSXOGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.27, ALogP 2.51, HBA 4, HBD 2, PSA 65.71, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(C)nnc1C
InChIKey: UDCZCGWPYUIRIU-OVCLIPMQSA-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 290.32, ALogP 1.8, HBA 7, HBD 0, PSA 70.76, QED 0.79
Compound (SMILES): COc1ccccc1/C=C(/C#N)C(=O)O
InChIKey: MLSFNPJOOCGHKT-TWGQIWQCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.69, HBA 3, HBD 1, PSA 70.32, QED 0.6
Compound (SMILES): CC(C)(NO)/C(=N/O)c1ccc(Br)cc1
InChIKey: OAXNJDAEFNNJEI-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.13, ALogP 2.38, HBA 4, HBD 3, PSA 64.85, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: ZDDOPTSVPDOBMJ-SDNWHVSQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.46, ALogP 3.09, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1)c1ccncc1
InChIKey: AVCHFTQRWGJCLI-GIJQJNRQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.82, ALogP 3.34, HBA 5, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-RIYZIHGNSA-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 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1
InChIKey: GXIHSGKGCQTHSJ-RIYZIHGNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 246.7, ALogP 2.88, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C/C(=N/CC(=O)O)C1
InChIKey: JSNGOAWUNRWXKD-XFFZJAGNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.23, ALogP 1.29, HBA 3, HBD 1, PSA 66.73, QED 0.72
Compound (SMILES): COCCn1c(-c2cccs2)cs/c1=N/c1cccnc1
InChIKey: LCXVNQKNCPIPMO-BMRADRMJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.44, ALogP 3.55, HBA 6, HBD 0, PSA 39.41, QED 0.72
Compound (SMILES): Cc1ccc(N/N=C/c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: AOLNBLUKJHZASN-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.76, ALogP 3.87, HBA 4, HBD 1, PSA 42.85, QED 0.69
Compound (SMILES): Cc1nnc(N/N=C/c2ccccn2)nc1O
InChIKey: VBSLAWZEMACWRT-WUXMJOGZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.23, ALogP 0.73, HBA 7, HBD 2, PSA 96.18, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1
InChIKey: XIGPUWVJUIJLKO-WYMPLXKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.45, ALogP 3.37, HBA 8, HBD 1, PSA 120.88, QED 0.28
Compound (SMILES): C#CCSC1=C(C#N)C(c2cccs2)/C(=C(/O)OCC)C(C)=N1
InChIKey: ZZJJEPAJRUFUJM-VKAVYKQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.46, ALogP 4.21, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
InChIKey: POOOIHVBIHTPOF-CZIZESTLSA-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 324.38, ALogP 2.93, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccc1
InChIKey: IDBRDJFOFNLZRV-XNTDXEJSSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 225.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIKey: KEWQTTXJFFTKFZ-OPEKNORGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.47, ALogP 4.62, HBA 7, HBD 2, PSA 84.84, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)c1
InChIKey: LNWUBOXMYLNTSS-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.48, ALogP 2.6, HBA 6, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccco2)s1
InChIKey: CFPHADXBYSDMLD-NTUHNPAUSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 290.37, ALogP 3.08, HBA 7, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1cccc(Cl)c1
InChIKey: LAMHKUBSEMGAIF-KNTRCKAVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.76, ALogP 4.24, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nc(C)cc(C)n1
InChIKey: XJVDIZQVCKOAJP-FKDPSPLQSA-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 340.45, ALogP 3.39, HBA 5, HBD 1, PSA 67.24, QED 0.38
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: HBKSRVAUKHJJIZ-CIAFOILYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.42, ALogP 3.91, HBA 7, HBD 1, PSA 94.58, QED 0.38
Compound (SMILES): COc1ccc(/C(C)=N/Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1
InChIKey: MYGWEUDHEBMKRJ-LSHDLFTRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.77, ALogP 5.21, HBA 4, HBD 1, PSA 42.85, QED 0.58
Compound (SMILES): COc1cccc2c(N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: MSEPLPKJKLRKFB-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.41, HBA 6, HBD 3, PSA 86.97, QED 0.39
Compound (SMILES): NC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: JUFSTHXFOKRVDR-CNHKJKLMSA-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 297.24, ALogP 2.97, HBA 3, HBD 2, PSA 80.62, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)C2C3CCCCC32C)cc(Br)c1O
InChIKey: CSTFGGJEJBVLQF-DJKKODMXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.27, ALogP 3.44, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: PHIMIJBJYDOSBV-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.37, ALogP 1.66, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc(/C=N/OCc3ccc(Cl)cc3Cl)cn2)cc1
InChIKey: ORYJJKCPPWZKKY-WYMPLXKRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 387.27, ALogP 6.04, HBA 4, HBD 0, PSA 43.71, QED 0.38
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCC1)C2c1ccc(N(C)C)cc1
InChIKey: UGBQIZTYNRDNEE-HPNDGRJYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.58, ALogP 4.69, HBA 7, HBD 1, PSA 88.43, QED 0.38
Compound (SMILES): CSc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Br)cc1
InChIKey: JONNGVVALREZFR-OCKHKDLRSA-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 413.72, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccccc1F
InChIKey: SHOUHVRDHLHXQE-QBFSEMIESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.27, ALogP 1.97, HBA 3, HBD 0, PSA 34.36, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: XZETUTBJMAFCGA-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): Cc1ccccc1CN1C(=O)CS/C1=N/N=C/c1ccco1
InChIKey: WCVDHARFGSOGSP-APBNWAIRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 3.05, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): O=C(CSCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: CLLNPIBGVXNLRQ-BUVRLJJBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 4.65, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: UHXOXKHDVXSWTO-FLFQWRMESA-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 410.43, ALogP 3.58, HBA 8, HBD 0, PSA 88.47, QED 0.33
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: WPMHVUWYABRVPR-VIZOYTHASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.38, ALogP 1.01, HBA 10, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): COC(=O)Cn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: YMWPUFARMXBPQC-BRJLIKDPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.44, ALogP 2.89, HBA 7, HBD 1, PSA 94.81, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12
InChIKey: PGSNERQBACUBBO-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.34, ALogP 1.8, HBA 6, HBD 1, PSA 70.2, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3Cl)n2)cc1
InChIKey: WTEMLUQQHOISPE-DHRITJCHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.9, ALogP 4.93, HBA 9, HBD 3, PSA 109.49, QED 0.24
Compound (SMILES): CCNC(=O)C/C(C)=N/NC(=O)C1CCCCC1
InChIKey: QTCUYKBNMMWUJS-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.35, ALogP 1.58, HBA 3, HBD 2, PSA 70.56, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: DBRJSKBWLYXOBS-DJKKODMXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccco1
InChIKey: MRSRGTIMUBUDFE-YRNVUSSQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.25, ALogP 2.1, HBA 4, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): C/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C
InChIKey: DQYXQWGEYYPASN-FOCLMDBBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.47, ALogP 2.04, HBA 7, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCCn1ccnc1
InChIKey: IKXRYRDZRMVKTC-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 328.24, ALogP 3.77, HBA 4, HBD 1, PSA 39.08, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)O)ccc1=O
InChIKey: PUDLIOHOOBKQHK-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 320.73, ALogP 2.15, HBA 4, HBD 2, PSA 88.4, QED 0.9
Compound (SMILES): O=c1c2cnc(N3CCOCC3)nc2ccn1-c1ccccc1
InChIKey: JOXIDBLMFVLYKY-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 308.34, ALogP 1.62, HBA 6, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): COc1cc(CCO)c(OC)c2c1OCO2
InChIKey: QBILFNZXJDKOBU-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 226.23, ALogP 0.97, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccc(Cl)cc3)c2N1
InChIKey: RAZLUZWPIYZOCX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15668.95 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.79, ALogP 3.7, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccccc3F)c2N1
InChIKey: NZMMOLRUEMMASS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19142.19 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.34, ALogP 3.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3ccc(F)cc3)c2N1
InChIKey: OESBZLKBBRDLEL-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14951.24 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.34, ALogP 3.18, HBA 4, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2ncn(-c3cccc(Cl)c3)c2N1
InChIKey: KDZNANVEPBTBBE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20692.46 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.79, ALogP 3.7, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CC1CCc2nc(O)c(C(=O)NCCCN3CCN(C)CC3)cc2C1
InChIKey: PTLMOAYOKCMLDG-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 = 31627.46 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 1.28, HBA 5, HBD 2, PSA 68.7, QED 0.79
Compound (SMILES): O=c1[nH]nc(-c2cccs2)c2sc(N3CCOCC3)nc12
InChIKey: GBUDXKKPNFICCI-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 320.4, ALogP 1.94, HBA 7, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2nc(N3CCCCC3)sc21
InChIKey: HWYBOXOCNVDFPU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 231.11 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.45, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CNc1nc2c(s1)C(c1cc(Cl)ccc1F)CC(=O)N2
InChIKey: BXNCGCUTPBSRIE-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2C(F)(F)F)c2sc(N3CCOCC3)nc2N1
InChIKey: MAZRVKBMUTUOFM-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 3.47, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c(OC)c1
InChIKey: UMXSEOHSVUGGJD-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 = 2235.15 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): Nc1nc2c(s1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIKey: IGCVJFYJGRWQSI-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 = 9647.85 nM (pChEMBL 5.019999980926514)
Descriptors: MW 297.74, ALogP 2.99, HBA 4, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1Cl)CC(=O)N2
InChIKey: GXCZORCPNBRLDR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2189.59 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.78, ALogP 3.31, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(C2CC(=O)Nc3nc(N4CCCCC4)sc32)c1OC
InChIKey: WYAKDISWCAWWCM-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 22704.22 nM (pChEMBL 4.639999866485596)
Descriptors: MW 373.48, ALogP 3.62, HBA 6, HBD 1, PSA 63.69, QED 0.89
Compound (SMILES): O=C1CC(c2ccccc2Br)c2sc(N3CCOCC3)nc2N1
InChIKey: NUWOGYBURBOQRP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1131.42 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.29, ALogP 3.22, HBA 5, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2nc(N3CCOCC3)sc21
InChIKey: ZAGXHWCKRNMVQP-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 = 3928.73 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.48, ALogP 3.24, HBA 6, HBD 1, PSA 63.69, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)Nc3nc(N4CCOCC4)sc32)c1
InChIKey: SUALKYLCBRELQJ-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 2.47, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): COc1ccc(C2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1
InChIKey: WINDBSWAPNXROW-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 = 37342.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 345.42, ALogP 2.46, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CNc1nc2c(s1)C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: XJXFFZRSFAORDR-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 = 22777.04 nM (pChEMBL 4.639999866485596)
Descriptors: MW 311.77, ALogP 3.45, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CNc1nc2c(s1)C(c1cccc(Cl)c1Cl)CC(=O)N2
InChIKey: DFAFZNZFCNCWPC-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 = 10368.4 nM (pChEMBL 4.980000019073486)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1nc2c(s1)C(c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: MUYBSJDLILZWJZ-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.22, ALogP 3.97, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2
InChIKey: DGNKGGKNASTKGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2322.07 nM (pChEMBL 5.630000114440918)
Descriptors: MW 277.32, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)NC(=O)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1
InChIKey: DVDXMSCTPVTWDK-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 321.41, ALogP 1.12, HBA 6, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): CNC(=O)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1
InChIKey: VTURSEYMDCRFQB-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 293.35, ALogP 0.34, HBA 6, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): O=C(C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1)N1CCCCC1
InChIKey: KTECDRSDMFGCII-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 347.44, ALogP 1.61, HBA 6, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): O=C(NC1CC1)C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1
InChIKey: OATJLJUPMSMRFD-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 319.39, ALogP 0.87, HBA 6, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): COC(=O)CC1CCN(C(=O)c2ccc(C)cc2)CC1
InChIKey: JIKJTIWMKSRBRA-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 275.35, ALogP 2.41, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COC(=O)CC1CCN(C(=O)c2ccc(-n3nnnc3C)cc2)CC1
InChIKey: ZZRPATPOVLXPSA-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 343.39, ALogP 1.39, HBA 7, HBD 0, PSA 90.21, QED 0.78
Compound (SMILES): COC(=O)CC1CCN(C(=O)c2ccccc2-n2nnnc2C)CC1
InChIKey: MAOIJIOYKKBXIP-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 343.39, ALogP 1.39, HBA 7, HBD 0, PSA 90.21, QED 0.78
Compound (SMILES): O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Nc1ccccn1
InChIKey: NQSAMHHUGDDLSN-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 326.4, ALogP 2.54, HBA 5, HBD 2, PSA 79.78, QED 0.91
Compound (SMILES): Cc1cccc(NC2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)c1C
InChIKey: VKLJGFUGCIOKKO-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 = 2454.27 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.47, ALogP 3.76, HBA 4, HBD 2, PSA 66.89, QED 0.88
Compound (SMILES): Cc1cccc(-c2cc(C(=O)O)sn2)c1
InChIKey: WNNIZAJYCPMOCB-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 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccn3)CC2)n(C)c2ccc(Cl)cc12
InChIKey: LYTWENVBIZTMOG-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 368.87, ALogP 3.5, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1
InChIKey: ANWSAKOVVXAAMM-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 327.38, ALogP 2.77, HBA 4, HBD 2, PSA 76.12, QED 0.91
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O
InChIKey: FAUKYMHSECMHRP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.28, ALogP 2.59, HBA 4, HBD 0, PSA 51.96, QED 0.78
Compound (SMILES): COc1ccc(-c2nnsc2C(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: BJCMDQXCIMUCAH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.41, ALogP 1.55, HBA 6, HBD 1, PSA 98.41, QED 0.91
Compound (SMILES): Cc1cs/c(=N\C(=O)Cn2nc(N3CCOCC3)ccc2=O)[nH]1
InChIKey: AUUKXWGCWYASNQ-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 335.39, ALogP -0.09, HBA 7, HBD 1, PSA 92.58, QED 0.85
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCCCC4)[nH]c(=O)c23)cc1
InChIKey: PAFRKYDLWJKTNI-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 = 19595.03 nM (pChEMBL 4.710000038146973)
Descriptors: MW 336.4, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): COc1ccccc1-c1ccnc2nc(N3CCCCC3)[nH]c(=O)c12
InChIKey: QJNNYJAQHNYGAS-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 = 10876.97 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.4, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(n3ncnc13)NC(=O)CC2c1ccc(F)cc1
InChIKey: OLASVPYHZCKOTK-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 313.29, ALogP 1.04, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): Cc1[nH]/c(=N\C(=O)c2csc(NC3CCCC3)n2)sc1C
InChIKey: JEGOYEFTKDNBDY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18002.26 nM (pChEMBL 4.75)
Descriptors: MW 322.46, ALogP 3.25, HBA 5, HBD 2, PSA 70.14, QED 0.91
Compound (SMILES): Cc1cs/c(=N/C(=O)c2csc(NCC(C)C)n2)[nH]1
InChIKey: FPPASSOVKJFKGG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28636.4 nM (pChEMBL 4.539999961853027)
Descriptors: MW 296.42, ALogP 2.65, HBA 5, HBD 2, PSA 70.14, QED 0.91
Compound (SMILES): Cc1ccc(-n2c(O)cc(C)c(C#N)c2=O)c(C)c1
InChIKey: RJCFHXGUAOZUNU-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 254.29, ALogP 2.34, HBA 4, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): NC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIKey: CWLQQNBKZWASIA-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8849.37 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.21, ALogP 0.48, HBA 7, HBD 1, PSA 109.7, QED 0.85
Compound (SMILES): COc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc1O
InChIKey: LWBXNFIKISJLRC-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.48, ALogP 4.28, HBA 6, HBD 2, PSA 79.61, QED 0.84
Compound (SMILES): O=C1CSC(c2cccs2)c2cnn(C3CCCC3)c2N1
InChIKey: BQYUHDAMYNOLHG-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 319.46, ALogP 3.83, HBA 5, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CC1=Nc2c(c(=O)[nH]n2C2CCOCC2)C(c2cccc(Br)c2)S1
InChIKey: QPAIFVIGIAUBOF-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 408.32, ALogP 4.18, HBA 5, HBD 1, PSA 59.38, QED 0.81
Compound (SMILES): O=C1CSC(c2ccsc2)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIKey: BRBKVFFCACFVBK-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 351.45, ALogP 2.36, HBA 6, HBD 2, PSA 76.12, QED 0.87
Compound (SMILES): CC1(C)OCC(CNC(=O)c2cnn(-c3cc(Cl)ccc3Cl)c2N)O1
InChIKey: YMZKUERLWXEDOF-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.25, ALogP 2.64, HBA 6, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CC1(C)OCC(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2N)O1
InChIKey: CLGBAUIUNRHYEU-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.81, ALogP 1.99, HBA 6, HBD 2, PSA 91.4, QED 0.88
Compound (SMILES): COc1ccc(-n2ncc(C(=O)NCC3COC(C)(C)O3)c2N)cc1
InChIKey: LLDMOAPAMUQUPV-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 1.34, HBA 7, HBD 2, PSA 100.63, QED 0.85
Compound (SMILES): COCCNC(=O)c1cn(C(C)(C)C)c2ncccc12
InChIKey: WZSGSXOATRBEJN-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 2.17, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): COCC(C)NC(=O)c1cn(C(C)(C)C)c2ncccc12
InChIKey: OMGHGKUIVVMDJX-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 2.56, HBA 4, HBD 1, PSA 56.15, QED 0.94