lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Cl)cc1/C=N/n1cnnc1SCc1ccccc1
InChIKey: LQMPTKPUTGMKAX-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.82, ALogP 4.25, HBA 5, HBD 0, PSA 43.07, QED 0.51
Compound (SMILES): CC(C)COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl
InChIKey: OVHPBLYWNQJIJB-GZIVZEMBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.81, ALogP 3.89, HBA 7, HBD 0, PSA 82.51, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1
InChIKey: PAIVVHXBTVZLGE-LCYFTJDESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.42, ALogP 2.44, HBA 7, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(Cl)cc1
InChIKey: YSSOOUMHMDVOLW-UDWIEESQSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.8, ALogP 2.67, HBA 4, HBD 2, PSA 83.7, QED 0.6
Compound (SMILES): Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccc(Br)cn1
InChIKey: DTCCRRVBBAWKOF-UFWORHAWSA-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 423.06, ALogP 4.72, HBA 5, HBD 1, PSA 71.51, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3O)c2C)c1O
InChIKey: VOEWPZDGLNIHGI-KOZSXFMUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.49, ALogP 2.59, HBA 8, HBD 5, PSA 157.63, QED 0.25
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21
InChIKey: VSVFIVJFLZPKAI-QJGFGJJLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.51, HBA 6, HBD 1, PSA 72.69, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)/N=c2\sc3ccccc3n2C)c1
InChIKey: MEJLBUBBHNGMJK-ZCXUNETKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 3, HBA 5, HBD 0, PSA 52.82, QED 0.74
Compound (SMILES): CC(C)/N=C1\SCC(C)(/C=N/O)S1
InChIKey: APMJQTKCTQKPFR-SXFWLWNESA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 218.35, ALogP 2.45, HBA 5, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N
InChIKey: UROSPMYGEWNTDM-FTCYSYDXSA-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 499.49, ALogP 4.36, HBA 7, HBD 1, PSA 101.53, QED 0.37
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2ccccc2)cc1
InChIKey: WWOGBFTYJYMQHT-VXLYETTFSA-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 278.31, ALogP 2.74, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): C(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIKey: TUBZLUFJAHTAGC-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.34, ALogP 3.05, HBA 6, HBD 0, PSA 56.21, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1
InChIKey: VJPWEKULSIRIJI-UMWYYCSLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.49, ALogP 4.27, HBA 5, HBD 0, PSA 46.83, QED 0.76
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc4c(c3)OCO4)c2cc1C
InChIKey: FNZIIEWEQMRYPZ-UFWORHAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 3.26, HBA 5, HBD 0, PSA 48.64, QED 0.68
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: WHJMAVKRZMGXCB-PCLIKHOPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: XXJZXWHJOWHGRD-LPYMAVHISA-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 366.47, ALogP 3.78, HBA 6, HBD 0, PSA 67.91, QED 0.51
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JZOSAQCTCBKVGN-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.41, ALogP 3.92, HBA 7, HBD 1, PSA 98.24, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: FQQPRJXWIHJAJR-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.4, ALogP 3.45, HBA 6, HBD 2, PSA 87.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC
InChIKey: OPWINDRODWVOLA-ZVHZXABRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.43, ALogP 3.12, HBA 6, HBD 2, PSA 101.91, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CCN2CCNCC2)cc1
InChIKey: MRMJWYNIJMJKBG-PCLIKHOPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.5, ALogP 2.49, HBA 9, HBD 2, PSA 118.05, QED 0.31
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCCc2ccc(OC)c(C)c2)c1
InChIKey: OQUWJIAIXPMDQP-KGENOOAVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.42, ALogP 3.49, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: OGMOYJLLORHQOP-LICLKQGHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.31, ALogP 2.79, HBA 6, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2ccccc2O)cnn1C
InChIKey: VZCZPDQJDSDGQM-RGVLZGJSSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.38, ALogP 3.14, HBA 6, HBD 2, PSA 88.74, QED 0.69
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UPZYMVLOSCMILW-BGABXYSRSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 26756 nM (pChEMBL 4.570000171661377)
Descriptors: MW 501.54, ALogP 3.01, HBA 9, HBD 0, PSA 120.21, QED 0.27
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIKey: IHSBQUNDZINXHS-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.74, ALogP 3.6, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1
InChIKey: WUNJROQRQGUTAD-UDWIEESQSA-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 317.34, ALogP 3.25, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): Cc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: KYIFWUUWPAIDTB-CNHKJKLMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.24, ALogP 3.98, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CCCCC#Cc1cncc(C(=O)N/N=C/c2cccc(OC)c2)c1
InChIKey: BJLLGUVEBJGRQK-HYARGMPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.41, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: BENPLMLRCGFRGE-LSFURLLWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 509.03, ALogP 4.19, HBA 9, HBD 2, PSA 113.77, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: USKKYSQAEHTQLC-CPNJWEJPSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.4, ALogP 3.86, HBA 4, HBD 2, PSA 56.31, QED 0.54
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: UHDOSOWVAOKUIS-CAOOACKPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 304.78, ALogP 2.96, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: NPHNUYYZULBYOO-MXAYSNPKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: LIPWCRFXAHYZJZ-PGGKNCGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.88, ALogP 4.39, HBA 6, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(C)(C)C)c(OC)c1.Cl
InChIKey: OZGYHOATXXNKAK-KYIGKLDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.31, ALogP 2.43, HBA 4, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1
InChIKey: DLNVOOZGDOEQHZ-CAPFRKAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.41, ALogP 3.79, HBA 4, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21
InChIKey: YYUIDFBYOZEEOO-UDWIEESQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Fc1ccccc1/C=N/Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ZZVCWFVEEJCMAK-YDZHTSKRSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): Cc1cccc(OCC(=O)NC(C)C(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)c1
InChIKey: NSBANKOWHBCXIJ-FDAWAROLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.58, ALogP 4.76, HBA 5, HBD 2, PSA 89.02, QED 0.25
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: KCTQJNVXQHSSCM-XKPIDOGLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.48, ALogP 4.37, HBA 8, HBD 3, PSA 105.68, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIKey: BWUDWSULOHFXOD-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccccc1
InChIKey: ORYFEWKXGZHWTQ-JVWAILMASA-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 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O
InChIKey: CXUQOYKAJBBLPQ-UUILKARUSA-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 331.22, ALogP 2.35, HBA 5, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCCCCC2)cc1
InChIKey: MDSUBMUUUNOBIP-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.43, ALogP 3.05, HBA 5, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
InChIKey: SBUMWQVBXLOBSJ-ZRGSRPPYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.39, ALogP 4.06, HBA 6, HBD 1, PSA 97.3, QED 0.36
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: VPTOOOICYVDCKK-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O
InChIKey: NHPWGXJJKNBOMM-MFKUBSTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIKey: BPWPAZAGAWGBJA-LPYMAVHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIKey: FOVGWFNVVHGIEI-RCCKNPSSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.46, ALogP 4.62, HBA 6, HBD 1, PSA 51.44, QED 0.39
Compound (SMILES): Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
InChIKey: JDAHHJSINQSHNT-LSHDLFTRSA-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 362.46, ALogP 3.71, HBA 6, HBD 0, PSA 52.18, QED 0.51
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC
InChIKey: HLZCVWKSAAAGTN-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 3.01, HBA 8, HBD 1, PSA 78.38, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PGQMQDSZESCWBO-PCLIKHOPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 4.11, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccncc1
InChIKey: ULAZSTNKHZVAKT-MHWRWJLKSA-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 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)c1cccs1
InChIKey: OZJFSGBZCSPKRN-DTQAZKPQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.34, ALogP 3.65, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc(C)c1C
InChIKey: DTXYMIHBEVYVEM-PJQLUOCWSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.43, ALogP 1.39, HBA 7, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: KAPNTNCOCCNYHW-XDHOZWIPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.85, ALogP 3.73, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1OC
InChIKey: YRONOUXWYIBQQO-LICLKQGHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.31, ALogP 3.29, HBA 6, HBD 1, PSA 68.88, QED 0.58
Compound (SMILES): CCCc1noc2c1/C(=N\O)CC(CC(C)SCC)C2
InChIKey: WVAQCLFHSSAAFE-SSZFMOIBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.44, ALogP 3.9, HBA 5, HBD 1, PSA 58.62, QED 0.64
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: RRCFHXOMCZSCAQ-KBKYJPHKSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  9006 nM (pChEMBL 5.045000076293945)
Descriptors: MW 450.8, ALogP 5.01, HBA 4, HBD 2, PSA 91.9, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1
InChIKey: NPYRKPWGQDDCRN-OVVQPSECSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.54, ALogP 4.18, HBA 6, HBD 2, PSA 83.39, QED 0.4
Compound (SMILES): CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: HIAKOZJWUIGOAF-DQRAZIAOSA-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 457.6, ALogP 3.89, HBA 6, HBD 0, PSA 79.7, QED 0.58
Compound (SMILES): COc1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: QXANLIAKHBUKKI-FOCLMDBBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.36, ALogP 3.48, HBA 4, HBD 0, PSA 26.52, QED 0.7
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HOHLJAWBMIGXJZ-FOKLQQMPSA-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 441.28, ALogP 4.06, HBA 7, HBD 1, PSA 98.2, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
InChIKey: NPXOZHHKGNGJQB-ZMOGYAJESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 5.29, HBA 7, HBD 0, PSA 76.64, QED 0.29
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Cl)c1
InChIKey: IQRUVJSXEYRMEC-UFFVCSGVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.66, ALogP 4.64, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21
InChIKey: VFKBJGYCPDYLFX-SILNSSARSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.36, ALogP 3.09, HBA 5, HBD 1, PSA 55.62, QED 0.74
Compound (SMILES): CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C
InChIKey: MVELUCXLQISMCG-PEZBUJJGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.45, ALogP 3.48, HBA 3, HBD 1, PSA 29.32, QED 0.86
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: YSYHNGIAXDUQGZ-XMHGGMMESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.39, ALogP 3.28, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)CC(c2ccco2)C1
InChIKey: DYAOQMALCPPKAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 3.43, HBA 4, HBD 2, PSA 62.47, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)o2)cc1
InChIKey: PVWWZPFUWTYRBC-AFUMVMLFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 548.42, ALogP 3.8, HBA 7, HBD 1, PSA 118.28, QED 0.25
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C#N)C1
InChIKey: ZERULFNGSDSXQC-UFWORHAWSA-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 331.83, ALogP 3.72, HBA 5, HBD 1, PSA 59.62, QED 0.85
Compound (SMILES): COc1ccc2occ(C(=O)c3ccc(/N=C(\C)N(C)C)cc3)c2c1
InChIKey: BYZWMYYLFILXPP-FYJGNVAPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.39, ALogP 4.28, HBA 4, HBD 0, PSA 55.04, QED 0.41
Compound (SMILES): N#C/C(=N\[O-])c1nc(-c2ccccc2)cs1.[K+]
InChIKey: VWSBMNMTSXAOPL-KYIGKLDSSA-M
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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.26, ALogP 2.51, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-LERQAXIQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: IXUKFOUQLSPSBE-CPNJWEJPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.39, ALogP 2.92, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): Cc1cc(O)ccc1N/C=C1\CCCC1=O
InChIKey: QXIVNFQRTMMDGH-CSKARUKUSA-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 217.27, ALogP 2.75, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIKey: UURIJICHJNUPGA-YDZHTSKRSA-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 409.37, ALogP 4.41, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O
InChIKey: OXPFORPTVXTJSC-WPWMEQJKSA-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 429.52, ALogP 4.13, HBA 6, HBD 1, PSA 57.53, QED 0.62
Compound (SMILES): CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: ARBYVWXZMNVWDW-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.37, ALogP 2.35, HBA 5, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: AOYYRVUKXIYNEL-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.79, ALogP 2.75, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-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 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1
InChIKey: RQIAIJPJAMXWNM-UVTDQMKNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.46, ALogP 0.93, HBA 9, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-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 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1
InChIKey: UIJKQFNYUUOXOV-FBOXBXQOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 66.63, QED 0.54
Compound (SMILES): COc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1
InChIKey: JYZYKFMFHHMWPA-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): Oc1cc(Br)ccc1/C=N/c1ccc(N2CCCCC2)cc1
InChIKey: USJAQHQDLYPMHB-DEDYPNTBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.27, ALogP 4.9, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccoc2C)c1
InChIKey: IBGKHWDQUUAZCD-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.28, ALogP 2.36, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: FRJRBJBDBBYDHS-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.46, ALogP 2.42, HBA 8, HBD 3, PSA 126.72, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-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 515.73, ALogP 5.25, HBA 6, HBD 2, PSA 98.83, QED 0.25
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WZNPQWADGQZJOU-KEBDBYFISA-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 417.26, ALogP 2.41, HBA 6, HBD 1, PSA 77.62, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1
InChIKey: RGJVYZKGRIOBST-CZIZESTLSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.38, ALogP 3.77, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: NOWNOJHZFOZYLG-WYMLVPIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.31, ALogP 0.67, HBA 7, HBD 3, PSA 108.58, QED 0.56