lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccco1
InChIKey: OHMBOFNZMYPYRX-XYOKQWHBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.26, ALogP 0.06, HBA 5, HBD 1, PSA 67.07, QED 0.59
Compound (SMILES): C/C(CC(O)c1ccc2ccccc2n1)=N/O
InChIKey: BRHKOJCUSVQRPC-DHDCSXOGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.46, ALogP 3.09, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1C)c1ccc(N2CCOCC2)cc1
InChIKey: RSUHOMVYSOPGEN-LTGZKZEYSA-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 337.42, ALogP 2.99, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1)c1ccncc1
InChIKey: AVCHFTQRWGJCLI-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.82, ALogP 3.34, HBA 5, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1cccc(O)c1
InChIKey: QOSPWZMDUOGUCF-UKWGHVSLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.35, ALogP 0.8, HBA 6, HBD 3, PSA 109.25, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1cccnc1
InChIKey: ZTHWFMOIDUCIBM-RCCKNPSSSA-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 386.48, ALogP 2.02, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cn1
InChIKey: WYQRZDQWXUTZTM-WYMPLXKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.83, ALogP 4.03, HBA 5, HBD 1, PSA 80.65, QED 0.31
Compound (SMILES): Fc1ccc(/C=N/N2CCOCC2)c(F)c1
InChIKey: ZXNIQULDUGIJTB-RIYZIHGNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.23, ALogP 1.63, HBA 3, HBD 0, PSA 24.83, QED 0.72
Compound (SMILES): COc1ccc(CC/N=C/c2ccc(O)cc2)cc1OC
InChIKey: BYCBDWPEUYJRTD-LDADJPATSA-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 285.34, ALogP 3.07, HBA 4, HBD 1, PSA 51.05, QED 0.83
Compound (SMILES): Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-RIYZIHGNSA-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 = 56234.1 nM (pChEMBL 4.25)
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: 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 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: 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 197.23, ALogP 1.29, HBA 3, HBD 1, PSA 66.73, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1
InChIKey: FCBLLKHQWIKTHW-MFOYZWKCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.38, ALogP 2.34, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): COCCn1c(-c2cccs2)cs/c1=N/c1cccnc1
InChIKey: LCXVNQKNCPIPMO-BMRADRMJSA-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 = 10000 nM (pChEMBL 5)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.45, ALogP 3.37, HBA 8, HBD 1, PSA 120.88, QED 0.28
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIKey: BXIVPWPUYVLVEQ-DEDYPNTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.47, ALogP 3.19, HBA 8, HBD 1, PSA 123.37, QED 0.38
Compound (SMILES): C#CCSC1=C(C#N)C(c2cccs2)/C(=C(/O)OCC)C(C)=N1
InChIKey: ZZJJEPAJRUFUJM-VKAVYKQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 4.21, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1cccs1
InChIKey: BGDVUGHKRYMGPQ-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.38, ALogP 1.26, HBA 7, HBD 2, PSA 105.55, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
InChIKey: POOOIHVBIHTPOF-CZIZESTLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.38, ALogP 2.93, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): O=C(O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O
InChIKey: YHPXYKMSQIMFLO-ISLYRVAYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.38, ALogP 3.3, HBA 4, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): C/C(=N\OCC(=O)Nn1c(C)nc2ccccc2c1=O)c1ccccc1
InChIKey: SWPZFMIKMQJORV-LPYMAVHISA-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 350.38, ALogP 2.22, HBA 6, HBD 1, PSA 85.58, QED 0.56
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: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 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): CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCC2)cc1
InChIKey: KSDZNUOJGWZMJH-HNENSFHCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.45, ALogP 4.03, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIKey: KEWQTTXJFFTKFZ-OPEKNORGSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14041 nM (pChEMBL 4.849999904632568)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.76, ALogP 4.24, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2c[nH]c3ccccc23)c1
InChIKey: YLOKFLJYCSAEGU-NDENLUEZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.43, ALogP 2.89, HBA 5, HBD 2, PSA 92.78, QED 0.51
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nc(C)cc(C)n1
InChIKey: XJVDIZQVCKOAJP-FKDPSPLQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 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: 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 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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 279.37, ALogP 1.66, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: QDXHNMWBUFKVKV-WDUBJYCISA-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 463.58, ALogP 2.22, HBA 9, HBD 2, PSA 105.87, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccc(/C=N/OCc3ccc(Cl)cc3Cl)cn2)cc1
InChIKey: ORYJJKCPPWZKKY-WYMPLXKRSA-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 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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: 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 = 1778.3 nM (pChEMBL 5.75)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 4.65, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccccc2)n2c(=O)/c(=C\N(C)C)sc12
InChIKey: KXASYSVTJKVWDE-GXDHUFHOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.4, ALogP 1.4, HBA 7, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): O=C(N/N=C\c1ccccc1)c1ccccc1-n1cccc1
InChIKey: UYMQMFQASGMZKF-RGEXLXHISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.34, ALogP 3.24, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: UHXOXKHDVXSWTO-FLFQWRMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.9, ALogP 4.93, HBA 9, HBD 3, PSA 109.49, QED 0.24
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1
InChIKey: NRYIBPRQDNMYEY-VCHYOVAHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.31, ALogP 2.19, HBA 4, HBD 1, PSA 59.28, QED 0.59
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.47, ALogP 2.04, HBA 7, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O
InChIKey: YFNRSPVUDJSCGH-ZYHSJPTQSA-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 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.28, ALogP 1.26, HBA 8, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O
InChIKey: YFNRSPVUDJSCGH-ZYHSJPTQSA-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 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.28, ALogP 1.26, HBA 8, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2
InChIKey: GYYTVLILYPVGJL-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 342.42, ALogP -0.46, HBA 6, HBD 0, PSA 84.74, QED 0.74
Compound (SMILES): Cc1ccc(N2Cc3c(CN(C)C)nn(C)c3C2)nn1
InChIKey: RVXQCMYGMUMBRD-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 272.36, ALogP 1.1, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): CN(Cc1cccnc1)CC1CC12CCN(Cc1nccs1)CC2
InChIKey: YFOJHPXRILZTBA-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 342.51, ALogP 3.27, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1
InChIKey: BTKRPTKYCDLUNE-RHSMWYFYSA-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 355.43, ALogP 1.89, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCN(C(=O)c1nc2c(s1)CCCN2Cc1ccccc1)C(C)C
InChIKey: HFRXFQXCTGAROI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22287.54 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.5, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(c1nc2c(s1)CCCN2CC1CC1)N1CCOCC1
InChIKey: LXFNGZZAKUZLRV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19033.94 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.42, ALogP 1.78, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COCCn1cc(-c2cc(C(=O)N3CCCC3)c3ccccn23)nc1C
InChIKey: IOONKHNOOAPQPX-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 352.44, ALogP 2.99, HBA 5, HBD 0, PSA 51.77, QED 0.71
Compound (SMILES): Cc1nc(NC(C)C)nc2c1CN(Cc1nccn1C)CC2
InChIKey: ZOUDAILMPFUAGC-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 300.41, ALogP 1.9, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): CN1CCCN(C(=O)c2nc3c(s2)CCCN3CC2CC2)CC1
InChIKey: ISEBMNHZQMIJRD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 77915.43 nM (pChEMBL 4.110000133514404)
Descriptors: MW 334.49, ALogP 2.08, HBA 5, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): CCOCC1CN(Cc2ccoc2)Cc2cn(CC3CC3)nc21
InChIKey: CVBAPSGIFMHAKM-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 315.42, ALogP 3.02, HBA 5, HBD 0, PSA 43.43, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(S(C)(=O)=O)CC2
InChIKey: WUVJNNHXNGISML-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 0.87, HBA 5, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): COCC1c2nnn(CC3CC3)c2CCN1C(=O)N1CCCC1
InChIKey: ZESUSIZQIMKMLS-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 319.41, ALogP 1.45, HBA 5, HBD 0, PSA 63.49, QED 0.84
Compound (SMILES): COCC1c2nnn(CC3CC3)c2CCN1C(=O)c1cccn1C
InChIKey: CZSIGYJHTANGHO-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 329.4, ALogP 1.41, HBA 6, HBD 0, PSA 65.18, QED 0.83
Compound (SMILES): Cc1nc(C)n(CC2CN(S(C)(=O)=O)Cc3nccn3C2)n1
InChIKey: UEVMZXXMSDRCAC-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 324.41, ALogP 0.18, HBA 7, HBD 0, PSA 85.91, QED 0.8
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
InChIKey: MIPPZDVFYGJMMG-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.5, ALogP 1.9, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CN1CC2(CCN(C(=O)C3CCC3)CC2)COc2ccccc2S1(=O)=O
InChIKey: UYOWBJAQCGAYGF-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 378.49, ALogP 2.11, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CCN1CC2(CCN(C(=O)N(C)C)CC2)COc2ccccc2S1(=O)=O
InChIKey: TUMCGUCVHPWBCY-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.5, ALogP 1.85, HBA 4, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): COCCN1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
InChIKey: AXGPBFGIJPOVRJ-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 354.47, ALogP 1.43, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Cc1noc(C2CCC3(CCN(C(=O)c4ccncn4)CC3)O2)n1
InChIKey: KIWDKEWQFNDFQH-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 329.36, ALogP 1.69, HBA 7, HBD 0, PSA 94.24, QED 0.83
Compound (SMILES): CN(C)CC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
InChIKey: SUABENZPSOSSAE-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.5, ALogP 0.87, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): COCC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
InChIKey: JLWUNVFQWJKGSD-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 368.46, ALogP 0.95, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1nccs1)C2
InChIKey: UPPCVYCXUMJIAO-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 292.41, ALogP 2.11, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): CCOCC1CN(Cc2ccsc2)Cc2cnn(C)c21
InChIKey: CRWZCPUZIWKSSO-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 291.42, ALogP 2.62, HBA 5, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1ccco1)C2
InChIKey: LWKXHVJIYHFHBR-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 2.24, HBA 5, HBD 0, PSA 43.43, QED 0.84
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1ccc(C)o1)C2
InChIKey: VNVAPJXGTMCVFW-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 289.38, ALogP 2.55, HBA 5, HBD 0, PSA 43.43, QED 0.85
Compound (SMILES): Cn1ncc2c1C(COCC1CC1)CN(Cc1ccsc1)C2
InChIKey: VUBZJGPEXNLPEH-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 317.46, ALogP 3.01, HBA 5, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): CCn1ncc2c1C(COC)CN(Cc1cnn(C)c1)C2
InChIKey: XOZZHIHTIKNFQM-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 289.38, ALogP 1.38, HBA 6, HBD 0, PSA 48.11, QED 0.83
Compound (SMILES): CNC(=O)[C@@]12CCC3(CCN(S(=O)(=O)C4CC4)CC3)[C@@H]1CN(C(C)=O)C2
InChIKey: RRFBUWXVRODXAL-MAUKXSAKSA-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 383.51, ALogP 0.57, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): COCC1CN(Cc2ccsc2)Cc2cnn(C)c21
InChIKey: QSYPAZNVGBFQFQ-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 277.39, ALogP 2.23, HBA 5, HBD 0, PSA 30.29, QED 0.86
Compound (SMILES): Cc1cc(CN2C[C@@H]3COC[C@]3(COCC(=O)N(C)C)C2)no1
InChIKey: OSNHFLISYLADTC-CJNGLKHVSA-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 323.39, ALogP 0.54, HBA 6, HBD 0, PSA 68.04, QED 0.76
Compound (SMILES): Cc1ccc(N2CCc3sc(C(=O)N4CCOCC4)cc32)nn1
InChIKey: QAEBENFZFQQXNG-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 330.41, ALogP 2.01, HBA 6, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): O=C(NCCc1ccncc1)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1
InChIKey: PATHHWRHIQBVPF-RRFJBIMHSA-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 359.46, ALogP 1.28, HBA 7, HBD 1, PSA 80.24, QED 0.87
Compound (SMILES): Cc1cccc(CN2CC3(CCN(C(N)=O)CC3)OCC2=O)n1
InChIKey: IEFMWXPLLAOIEV-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 318.38, ALogP 0.66, HBA 4, HBD 1, PSA 88.76, QED 0.87
Compound (SMILES): Cc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ncccn2)C3)n1
InChIKey: PWOWVMWOHLKHFQ-DYVFJYSZSA-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 341.37, ALogP 0.74, HBA 7, HBD 0, PSA 90.33, QED 0.81
Compound (SMILES): CC(C)NC(=O)C1Cc2nc(-c3ccsc3)sc2N1CC1CC1
InChIKey: DMHOTFHBQQCXDH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33630.53 nM (pChEMBL 4.46999979019165)
Descriptors: MW 347.51, ALogP 3.54, HBA 5, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cn1cc(CN2CCCC3(CCN(Cc4ccncc4)C3=O)C2)cn1
InChIKey: ROBXFCUIRVQIGA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.44, ALogP 1.83, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): COCCN1CCCc2sc(C(=O)NCC3CCCO3)nc21
InChIKey: WQPUQAYSGVUIAW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22427.15 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.43, ALogP 1.45, HBA 6, HBD 1, PSA 63.69, QED 0.86