lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1
InChIKey: YHYBLEVOJLQXHP-UHFFFAOYSA-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 301.4, ALogP 3.71, HBA 5, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIKey: KPWNDQHUBQRTNB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 566.71, ALogP 4.84, HBA 8, HBD 0, PSA 92.28, QED 0.27
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.53, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIKey: HMEYVGGHISAPJR-PCFNAKNGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CC(C)Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BLWLRMDLVBFWRZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 267.25, ALogP -0.01, HBA 7, HBD 1, PSA 115.82, QED 0.62
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: OZHZGEIDHBGVSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 3.31, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SZKYXMGADDBVEG-YIZLEBNJSA-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 619.7, ALogP 4.82, HBA 6, HBD 1, PSA 100.53, QED 0.26
Compound (SMILES): Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1
InChIKey: MCDPGNLMBKPHRA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 99504 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP 5.32, HBA 6, HBD 0, PSA 48.03, QED 0.34
Compound (SMILES): SC1=NCCc2ccc(Cl)cc2C1c1ccccc1Cl
InChIKey: PMHOLNWLLZXPAH-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.26, ALogP 5.01, HBA 1, HBD 1, PSA 12.36, QED 0.71
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: KDUUQHQGVMSQLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.69, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: OHRGTVQDBQOSBR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.42, ALogP 4.39, HBA 8, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): CN1CCN(c2ncncc2-c2ccc(N(C)C)cc2)CC1
InChIKey: LUPYGKIQJLCFRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 297.41, ALogP 1.96, HBA 5, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc43)ccc2c1=O
InChIKey: ZOUXVWIOHKAXEB-UHFFFAOYSA-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 381.46, ALogP 2.91, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)c1
InChIKey: LLIBIBDRVLZXIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 0, PSA 79.54, QED 0.51
Compound (SMILES): N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl
InChIKey: VKHQIJDIKYMENF-WTKPLQERSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 314.98, ALogP 3.44, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: WSEIWLXLAXETLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.37, ALogP 3.33, HBA 6, HBD 2, PSA 98.88, QED 0.66
Compound (SMILES): Brc1ccc2nc(N3CCCC3)sc2c1
InChIKey: AYAVCCOKMKNKNY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 283.19, ALogP 3.66, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIKey: AITUAUVSCWZPOZ-CAOOACKPSA-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 483.55, ALogP 6.04, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): COC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: SZBWDWOXIHPCJX-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.57, ALogP 3.75, HBA 9, HBD 0, PSA 78.49, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-]
InChIKey: TYCFPEKQINNRSR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 337.38, ALogP 3.63, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): COc1ccccc1CCN1C(S)=NC(C)(C)CC1(C)O
InChIKey: MCIJTOLJMIEKKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.45, ALogP 2.72, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KEXNDOFUIDXKHY-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.36, ALogP 2.18, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1
InChIKey: NHXKBWDWRQKPLQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 272.42, ALogP 3.88, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: IMWYYSDFZCXBLG-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)nc(-c2ccccc2O)n1
InChIKey: XCSNIRGZWNEWHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.33, ALogP 3.88, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1
InChIKey: FJMXOOOTDRKMNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccccc21.O=S(=O)([O-])CCO
InChIKey: CHHYBGSJCYSQMS-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.36, ALogP 3.85, HBA 2, HBD 0, PSA 20.26, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(S)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: XYXISLWWQTUTBI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.41, ALogP 3.15, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: MVQGZOHGUOCIDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4)CC3=O)n2)cc1OC
InChIKey: COLZYMFYUKUCRH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89175 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.94, ALogP 4.19, HBA 7, HBD 1, PSA 77.68, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
InChIKey: KEMMCAFUPKPXPJ-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Inhibition of catalase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1
InChIKey: MWUNGFDRCQAZMQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.29, ALogP 1.54, HBA 6, HBD 0, PSA 74.03, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: UJXOHCUXVXWFNG-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIKey: ZKUDWUZHCCDJAQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.38, ALogP 3.31, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIKey: SNKVZFKUZRZTKU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.45, ALogP 5.05, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccco2)n1-c1ccccc1O
InChIKey: YXWLXTPRKJRMDR-VAWYXSNFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.85, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: DTINOKKMTCVTNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.44, ALogP 5.03, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): Cc1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: QJUXIXUKPFVNKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.37, ALogP 3.64, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc(OC)c(OC)c1
InChIKey: JCRDSESGVZXDSC-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 2.44, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12
InChIKey: NZSWRFJIZIXLGX-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.37, ALogP 3.01, HBA 7, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N(C)C)nc32)c1
InChIKey: HFJJOBFIUXXJOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.35, ALogP 1.31, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccccc2Cl)c(O)cc1OC
InChIKey: LIMUREPZIPKNLD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 342.83, ALogP 4.98, HBA 3, HBD 2, PSA 58.14, QED 0.7
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(OC)ccc21.[I-]
InChIKey: CKIBMPYTKWLHSU-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.51, ALogP 4.8, HBA 3, HBD 0, PSA 33.42, QED 0.46
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: LXSBKEKWHNLMFM-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.29, ALogP 5.16, HBA 4, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CC(C)(C)C2
InChIKey: GSLCULXPGCZSDY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.65, ALogP 6.03, HBA 6, HBD 1, PSA 82.48, QED 0.5
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1
InChIKey: ZNQUQWGFIOFWNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3435 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.95, ALogP 5.74, HBA 4, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LVEYDPOPAKBVJQ-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.31, ALogP 3.21, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1
InChIKey: JCZQPCIRUGQQBR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.73, ALogP 4.83, HBA 9, HBD 3, PSA 125.44, QED 0.33
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\Nc2ccccc2)SC1=S
InChIKey: DVVLESVKJXGQMK-RMKNXTFCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.36, ALogP 1.88, HBA 5, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1cnc(NC(=O)COc2ccccc2Cl)s1
InChIKey: NPUHBHNBBLDLLB-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.75, ALogP 3.12, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)c(Br)n12
InChIKey: MNOZBBZZKBDYHU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.28, ALogP 4.48, HBA 6, HBD 1, PSA 89.12, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1
InChIKey: HNZBFGHFLMCCJY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.22, ALogP 4.45, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: VNHQAFCYYOKMOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 377.41, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MADGIGQIDCSCEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.86, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2cccc(Br)c2)no1
InChIKey: PWXGCSADNXIHHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.71, ALogP 5.18, HBA 5, HBD 1, PSA 83.64, QED 0.53
Compound (SMILES): Cc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1
InChIKey: KJRNSVQFUGMZFH-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.39, ALogP 3.57, HBA 7, HBD 1, PSA 79.6, QED 0.57
Compound (SMILES): Cc1ccccc1CSCC(=O)NC(=O)NCc1ccco1
InChIKey: HYQCERHNBBDTSY-UHFFFAOYSA-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 = 10369 nM (pChEMBL 4.980000019073486)
Descriptors: MW 318.4, ALogP 2.85, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
InChIKey: QPGGEKPRGVJKQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.39, ALogP 2.98, HBA 3, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): Fc1ccc(Nc2ncncc2-c2ccoc2)cc1
InChIKey: QPGCLYSQGXPVRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.25, ALogP 3.62, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
InChIKey: JUDTVKIVKQBWIR-UHFFFAOYSA-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 433.58, ALogP 3.13, HBA 8, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1
InChIKey: LCAIZWIWQYNTPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.51, ALogP 3.65, HBA 10, HBD 1, PSA 81.41, QED 0.49
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)cc1
InChIKey: MQJSHZZPRVCBLD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.46, ALogP 4.23, HBA 5, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): O=Nc1nc(O)c(/C=C(\O)c2ccccc2)nc1NO
InChIKey: DGMGFSJACFYYGC-TWGQIWQCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.24, ALogP 2.44, HBA 8, HBD 4, PSA 127.93, QED 0.38
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-INIZCTEOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: PKJZFMNFTPIMKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.34, ALogP 3.86, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccccc2)cc1OC
InChIKey: VWORYYBFRUREMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 74.59, QED 0.81
Compound (SMILES): COc1ccccc1N1C(=O)N(C(C)=O)C2C1Nc1ccccc1N2C
InChIKey: BEKBGNHWZFKNBX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10549 nM (pChEMBL 4.980000019073486)
Descriptors: MW 352.39, ALogP 2.7, HBA 5, HBD 1, PSA 65.12, QED 0.9
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccccn2)N1CCCN1CCOCC1
InChIKey: OEKBVJPUKOWHMJ-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.9, ALogP 3.11, HBA 6, HBD 0, PSA 75.88, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: JKGWEZMHRXGMLG-UHFFFAOYSA-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 328.35, ALogP 3, HBA 6, HBD 2, PSA 118, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: HMUKBHNROCMNOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.96, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): O=C(NC1=NCCS1)c1csc2ccccc12
InChIKey: YNYITLNFUPVIEB-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)nc2c1
InChIKey: KQVUGQHCVXZJBT-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.51, ALogP 4.61, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1
InChIKey: AYVAMSONWXATIR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.49, ALogP 5.04, HBA 8, HBD 2, PSA 93.79, QED 0.46
Compound (SMILES): COc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: XKXNGIOQBWJAIR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccco3)c2c1
InChIKey: JXVKXYXWPSWWAB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 4.44, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(-c4ccccc4Br)o3)ccc12
InChIKey: BNJIQZUXYBPPQZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.23, ALogP 4.49, HBA 6, HBD 0, PSA 78.36, QED 0.46
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: APDZNCBMCKYUEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.37, ALogP 3.32, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): CC(=O)N=c1nc(S)ss1
InChIKey: MOFKZGWCLBNHNS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.29, ALogP 0.94, HBA 5, HBD 1, PSA 42.32, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C
InChIKey: KELCWQHFPKQQEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.51, ALogP 4.38, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1
InChIKey: VTEPZEONRNPAAH-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.34, ALogP 2.76, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
InChIKey: LSPQIFQBLHSSEU-UHFFFAOYSA-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 274.32, ALogP 3.02, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): COCCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: IJMQQIJXAOPUNQ-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.37, ALogP 3.57, HBA 4, HBD 0, PSA 36.28, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Oc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIKey: YVZXDTFUGPMJQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.79, ALogP 5.65, HBA 5, HBD 0, PSA 78.15, QED 0.34
Compound (SMILES): Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1
InChIKey: BHJSQVIKIJQVTA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.7, ALogP 4.59, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC(C)CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: KADXTVYOLIZYFU-OUKQBFOZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.41, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1
InChIKey: QGAFALXKBIYPTN-UHFFFAOYSA-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 384.19, ALogP 4.5, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1
InChIKey: OIONHWGHAYHIND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.58, ALogP 4.46, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1
InChIKey: WWHAQTXUFGXWME-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1
InChIKey: ZEGXDKXOBNMNHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.45, ALogP 4.1, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: XRNDJKQCWIBOHJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 4.13, HBA 4, HBD 0, PSA 44.37, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnn3ccccc23)c1
InChIKey: YPNWFDZOANAVFB-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75