lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2Cl)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: XSJCHGFEHYYESD-AUEPDCJTSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.04, ALogP 5.21, HBA 7, HBD 2, PSA 83.03, QED 0.21
Compound (SMILES): CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c(C)cc(C)cc21
InChIKey: FUMZIOITLHYODU-ZCXUNETKSA-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 345.42, ALogP 1.92, HBA 5, HBD 0, PSA 71.74, QED 0.8
Compound (SMILES): C=CCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: JNLJFMZZVZRZOY-KPKJPENVSA-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 265.36, ALogP 2.25, HBA 5, HBD 1, PSA 53.82, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1cccc(C)c1
InChIKey: PETLZOFGCWDPSR-HZHRSRAPSA-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 397.43, ALogP 2.67, HBA 6, HBD 2, PSA 98.25, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: BEWCTIONMNBFAG-LFIBNONCSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.29, ALogP 2.29, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1OC)N1CCCc2ccccc21
InChIKey: WGGLXZOPUKZSKT-QOCHGBHMSA-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 353.42, ALogP 3.44, HBA 5, HBD 1, PSA 63.16, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)c(C)c1
InChIKey: RWJWQVGTKBUHNR-DEDYPNTBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.5, ALogP 3.83, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: HBNYMWXXUGEESV-SQFISAMPSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: XAPSYESMMPZIRE-BRJLIKDPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.87, ALogP 4.65, HBA 5, HBD 2, PSA 113.28, QED 0.26
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccccc1
InChIKey: GVAFEYZTHREACJ-LFIBNONCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.4, ALogP 3.5, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)Cc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIKey: UFEOIVJWDZGEGC-AFUMVMLFSA-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 406.53, ALogP 4.56, HBA 4, HBD 3, PSA 90.37, QED 0.44
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3[N+](=O)[O-])cc21
InChIKey: GAIDPETYEYWZET-ZVBGSRNCSA-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 398.35, ALogP 3.21, HBA 7, HBD 2, PSA 126.83, QED 0.37
Compound (SMILES): CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: BZMKOCXVWQIPGE-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.42, ALogP 2.71, HBA 5, HBD 1, PSA 76.99, QED 0.62
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: ROTIJYKTILTUKC-NSYQEJESSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 51420 nM (pChEMBL 4.289999961853027)
Descriptors: MW 298.35, ALogP 1.7, HBA 4, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): C(=N/Nc1ccccn1)\c1c[nH]c2ccccc12
InChIKey: SJTRSXAXVHIEJP-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.28, ALogP 3.01, HBA 3, HBD 2, PSA 53.07, QED 0.54
Compound (SMILES): Cc1ccc(/C=N\NC(=O)CCc2nnc(O)nc2O)o1
InChIKey: KOBLLRKXUXQYJM-MLPAPPSSSA-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 291.27, ALogP 0.27, HBA 8, HBD 3, PSA 133.73, QED 0.53
Compound (SMILES): C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O
InChIKey: OTNJTWXVHOWSBJ-BUVRLJJBSA-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 389.48, ALogP 5.37, HBA 6, HBD 1, PSA 67.49, QED 0.29
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NRFXKMGSIOKTOL-REZTVBANSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.27, ALogP 3.42, HBA 6, HBD 1, PSA 72.42, QED 0.53
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC
InChIKey: RPOONTYLVSDHLY-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.46, ALogP 3.58, HBA 8, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(CCCCS(=O)(=O)O)CC2)=C(O)C1
InChIKey: ZDPUFBMKCZFARF-HMMYKYKNSA-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 415.56, ALogP 1.54, HBA 7, HBD 2, PSA 110.51, QED 0.33
Compound (SMILES): COC(C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: YTLBJNFARJMMNU-HZHRSRAPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.46, ALogP 1.76, HBA 6, HBD 1, PSA 89.46, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccccc3O)cc2)CC1
InChIKey: WLFWOPUZPHXQQU-HMMYKYKNSA-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 309.41, ALogP 3.28, HBA 4, HBD 1, PSA 39.07, QED 0.88
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: YQRPMQOKAUFGAE-BUVRLJJBSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.5, ALogP 2.8, HBA 6, HBD 1, PSA 100.43, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccc(C)cc4)CC3=O)CC2)cc1
InChIKey: KNRGCVLSKYBOPU-XHPQRKPJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.63, ALogP 3.05, HBA 6, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 378.41, ALogP 0.79, HBA 9, HBD 4, PSA 127.51, QED 0.34
Compound (SMILES): Cc1nnc(N/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)n1N.Cl
InChIKey: FEAFYDLTYCMPOT-MYHMWQFYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.37, ALogP 2.29, HBA 7, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: QZEWUDIJSVGEHI-HZHRSRAPSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2039 nM (pChEMBL 5.690000057220459)
Descriptors: MW 382.46, ALogP 2.82, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: SMAJEDPVBPSWJD-VCHYOVAHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.4, ALogP 2.04, HBA 7, HBD 2, PSA 128.28, QED 0.62
Compound (SMILES): C/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O
InChIKey: UUZQHPBAQBDUTQ-CPNJWEJPSA-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 295.41, ALogP 5.36, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/NC(N)=O)o1
InChIKey: KFFPZKKNFUGOKS-CAOOACKPSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 317.3, ALogP 1.65, HBA 6, HBD 2, PSA 116.15, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: LDDALLKZVSGELW-DEDYPNTBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.45, ALogP 1.63, HBA 5, HBD 1, PSA 91.73, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: WPHYVJKXGBMDSX-QGOAFFKASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.44, ALogP 2.72, HBA 4, HBD 0, PSA 52.98, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2cncn2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: VYLGMWCRBKYULH-UFFVCSGVSA-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 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: KLGTXKRPWFMKHB-OUKQBFOZSA-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 411.48, ALogP 4.21, HBA 6, HBD 2, PSA 101.3, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/N=C/c2c(-c3ccccc3)n[nH]c2O)cc1
InChIKey: DHZCDDRKSWFKCZ-YBFXNURJSA-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 321.34, ALogP 3.32, HBA 5, HBD 2, PSA 87.57, QED 0.57
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1
InChIKey: TVLCSNXSZPUFJH-DNTJNYDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.45, ALogP 2.19, HBA 11, HBD 2, PSA 150.25, QED 0.26
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)cc([N+](=O)[O-])c1O
InChIKey: XXAVQJFXFMQFLB-WLRTZDKTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.27, ALogP 0.95, HBA 10, HBD 3, PSA 155.89, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccncc1
InChIKey: DOBBEWBZVIHIBM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.29, ALogP 1.79, HBA 5, HBD 1, PSA 80.13, QED 0.58
Compound (SMILES): CCCc1cc(C(=O)N/N=C/c2cccn2C)cs1
InChIKey: KRNVQXKLZNMRGV-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.38, ALogP 2.8, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)c1csc(Nc2ccccc2)n1
InChIKey: HKURHPZOMWCKLB-HAVVHWLPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.45, ALogP 4.27, HBA 7, HBD 2, PSA 75.61, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: LVDHDRPSCLIFHH-RDRPBHBLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.52, ALogP 3.73, HBA 6, HBD 3, PSA 118.12, QED 0.25
Compound (SMILES): Br.OCCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: UJAOIPSDCIQXFU-TVWXOORISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.42, ALogP 3.83, HBA 4, HBD 1, PSA 37.52, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FBJSOOOJXVOJAL-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): CC(SCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIKey: HEBNUOIJBPJNTR-AWQFTUOYSA-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 421.32, ALogP 3.95, HBA 5, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: IWUOMZGADMZCHQ-CYVLTUHYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.83, ALogP 3.1, HBA 6, HBD 1, PSA 84.83, QED 0.39
Compound (SMILES): COc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1.O=C(O)C(=O)O
InChIKey: HQWNDXTWWMKPBO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77650 nM (pChEMBL 4.110000133514404)
Descriptors: MW 416.52, ALogP 3.05, HBA 7, HBD 0, PSA 52.63, QED 0.62
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1Cc1ccco1
InChIKey: NIKWLMJKHSYFDH-QOCHGBHMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.43, ALogP 2.37, HBA 7, HBD 1, PSA 97.03, QED 0.64
Compound (SMILES): COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O
InChIKey: UJBOQTSCAQOGJW-WSDLNYQXSA-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 438.75, ALogP 3.97, HBA 5, HBD 1, PSA 48.3, QED 0.72
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C#N)cc1
InChIKey: YVICKURUZXEDQJ-DEDYPNTBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.41, ALogP 2.95, HBA 3, HBD 2, PSA 60.21, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XLOFTZPVFHISJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.4, ALogP 4.06, HBA 4, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): CC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O
InChIKey: PUNDVMYMRBBBEF-LBFRFMMHSA-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 331.37, ALogP 3.27, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIKey: DYQYOFYQLMCDLW-JJFYIABZSA-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 381.87, ALogP 3.41, HBA 5, HBD 1, PSA 62.52, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
InChIKey: GKUPVDUJJGVFGI-KEBDBYFISA-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 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1O
InChIKey: GNTXIHFFFLAUNG-CVKSISIWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.46, ALogP 4.39, HBA 6, HBD 2, PSA 93.04, QED 0.35
Compound (SMILES): COC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: RKMIQCRJWKZHCK-JYRVWZFOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.27, ALogP 2.24, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): O=C(O)CC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
InChIKey: CWMOLBNXRMPNTF-IDUWFGFVSA-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 339.66, ALogP 2.47, HBA 5, HBD 3, PSA 111.88, QED 0.54
Compound (SMILES): CO/N=C/C(=C\Nc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: WJNRYDVASDXDKK-BWHWZERSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.74, ALogP 5.86, HBA 4, HBD 1, PSA 46.51, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIKey: MAGPIMSORQJBRF-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): Nc1ccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)cn1.O=C(O)C(F)(F)F
InChIKey: CDSMQTABKMMXFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 36685 nM (pChEMBL 4.440000057220459)
Descriptors: MW 292.3, ALogP 1.33, HBA 7, HBD 2, PSA 120.67, QED 0.7
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: FQFYKTAOLDDPJP-KEBDBYFISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.78, ALogP 3.36, HBA 4, HBD 2, PSA 75.71, QED 0.56
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1
InChIKey: VTWQKOGZLPRKIC-FSJBWODESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.44, ALogP 2.37, HBA 10, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): CCC(C)n1c(SC/C(O)=C(/C#N)C(C)=N)nc2ccccc2c1=O
InChIKey: VTMBQOVSGYYOQX-JCZQYWQXSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.45, ALogP 3.83, HBA 7, HBD 2, PSA 102.76, QED 0.27
Compound (SMILES): CO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: KWMCYWDRIYQRSU-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.31, ALogP 3.57, HBA 4, HBD 1, PSA 41.82, QED 0.76
Compound (SMILES): Cc1nc(O)nc(O)c1/C=N/NC(=O)[C@H](C)N.Cl
InChIKey: LSHDWRMBQCEITN-JBODSKEHSA-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 239.24, ALogP -1.01, HBA 7, HBD 4, PSA 133.72, QED 0.39
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1
InChIKey: UIJMDUXHELIQBM-QRVIBDJDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.47, ALogP 2.93, HBA 10, HBD 2, PSA 106.02, QED 0.45
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCCC1
InChIKey: RESSYQALSCBLIC-FYWRMAATSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.39, ALogP 2.59, HBA 2, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1cccc(Cl)c1
InChIKey: CLBYWVGOVKLLAU-UNOMPAQXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.75, ALogP 1.29, HBA 6, HBD 2, PSA 88.38, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccccc1
InChIKey: GEMYDLUSDLTZTK-CJLVFECKSA-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 351.45, ALogP 3.96, HBA 4, HBD 1, PSA 63.46, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccc(F)cc1
InChIKey: RWPVXLZEXFENAF-XQNSMLJCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.44, ALogP 4.1, HBA 4, HBD 1, PSA 63.46, QED 0.83
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccco1
InChIKey: AKHFEMBMIPNCMV-VOANPMSRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.71, ALogP 3.28, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccncc1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: UXTGPKGCECPZGV-LFVJCYFKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.57
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIKey: ZXMQJAKDGXJMSE-FYJGNVAPSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.42, ALogP 2.27, HBA 7, HBD 1, PSA 106.3, QED 0.44
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIKey: YJJCBEDWBFANCM-CTDHQONLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 2.7, HBA 7, HBD 2, PSA 131.55, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C/C(=N\NC(=O)C2C3CCCCC32)C1
InChIKey: PPMVTAATPZLMJM-LICLKQGHSA-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.38, ALogP 2.67, HBA 3, HBD 1, PSA 58.53, QED 0.79
Compound (SMILES): COc1ccc(CC2SC(N/N=C/c3ccc(O)cc3)=NC2=O)cc1
InChIKey: GPCBQVUDWKQALV-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 2.57, HBA 6, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C)o2)cc1
InChIKey: YATSZODSFOCAAL-LICLKQGHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 1.67, HBA 5, HBD 1, PSA 91.98, QED 0.63
Compound (SMILES): Cc1cc(C)nc(N/N=C/C(Cl)=C/c2ccccc2)n1
InChIKey: MYOWCYRUPQFLFZ-WXYRWYTRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.77, ALogP 3.77, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: DGLUOPOXNTZBNX-VXLYETTFSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.43, ALogP 3, HBA 7, HBD 1, PSA 103.06, QED 0.4
Compound (SMILES): CCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O
InChIKey: MWOVTTKGCYDIBN-PTNGSMBKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.33, ALogP 2.54, HBA 6, HBD 3, PSA 85.94, QED 0.46
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)c1ccccc1Br
InChIKey: MRWYBZUIHREQRO-CPNJWEJPSA-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 382.3, ALogP 3.59, HBA 3, HBD 1, PSA 61.77, QED 0.6
Compound (SMILES): CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: WZQKAYDNQHZEQS-SILNSSARSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2583.25 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.38, ALogP 1.42, HBA 6, HBD 1, PSA 97, QED 0.82
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12
InChIKey: VTLQNOGJAOMSJU-WKULSOCRSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 431.52, ALogP 6.31, HBA 5, HBD 0, PSA 47.25, QED 0.24
Compound (SMILES): CC1(C)CC(=O)C(/C=N\CCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)=C(O)C1
InChIKey: KOGXXJVTXNXQDG-XYGWBWBKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.96, ALogP 3.3, HBA 5, HBD 1, PSA 73.21, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIKey: HJSYMFSLQFSSPA-DHRITJCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCOC(=O)N/N=C\c1ccc([N+](=O)[O-])o1
InChIKey: BPWJVJQGZGBDJH-UITAMQMPSA-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 227.18, ALogP 1.27, HBA 6, HBD 1, PSA 106.97, QED 0.47
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIKey: LPGGQSCGNNJPPA-LICLKQGHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.4, ALogP 3.02, HBA 6, HBD 3, PSA 109.02, QED 0.31
Compound (SMILES): COc1ccccc1/N=C1/SCCCN1C.I
InChIKey: CJULZYZQPKXFNS-UEIGIMKUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.34, ALogP 2.75, HBA 3, HBD 0, PSA 24.83, QED 0.79
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC(=O)CC(C)(C)C3)cc2)c(Br)c1
InChIKey: JYGJEQCEPGEERN-YZSQISJMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.26, ALogP 5.96, HBA 4, HBD 1, PSA 67.76, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: UQTPJFIJKHLHNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.79, ALogP 2.29, HBA 5, HBD 1, PSA 68.39, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: PHKNHJHCBOJBTD-LICLKQGHSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIKey: PICLEYJOLJIOBY-YPXUMCKCSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10709 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.42, ALogP 3.96, HBA 5, HBD 2, PSA 96.86, QED 0.17
Compound (SMILES): O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1c(F)cccc1F
InChIKey: VJFADQDUTNOAQI-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.36, ALogP 2.76, HBA 6, HBD 0, PSA 72.8, QED 0.61
Compound (SMILES): CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC
InChIKey: LOZVQUBWZGODMC-CPNJWEJPSA-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 303.48, ALogP 4.67, HBA 3, HBD 0, PSA 39.39, QED 0.44
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: OSKIWBDHVIUDEX-AWQFTUOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.77, ALogP 3.52, HBA 4, HBD 1, PSA 71.67, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(COc2ccccc2)cc1)c1ccncc1
InChIKey: KTDLTNWHHXVJKQ-XQNSMLJCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.4, ALogP 3.81, HBA 4, HBD 1, PSA 63.58, QED 0.55