lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)c1C#N
InChIKey: ISSQCGFLFDKWDN-DNTJNYDQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.22, ALogP 4.16, HBA 5, HBD 1, PSA 70.3, QED 0.65
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1)Nc1ccccc1Cl
InChIKey: BTTILUKKVUPBHS-ZVHZXABRSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.9, ALogP 2.82, HBA 5, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1
InChIKey: QPOGYCGYTXQWMC-VULFUBBASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.92, ALogP 5.05, HBA 5, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: ZEHLNJXRHJCSRX-DJKKODMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.31, ALogP 3.44, HBA 5, HBD 1, PSA 52.08, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)CCc2nnc(O)nc2O)ccc1O
InChIKey: HXKLAKKDUJHGNJ-VIZOYTHASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.3, ALogP 0.08, HBA 9, HBD 4, PSA 150.05, QED 0.43
Compound (SMILES): Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1
InChIKey: FTAWCKWWHWODOW-SXGWCWSVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(C)CC1
InChIKey: BYXHMHOBLXKXBE-NBVRZTHBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.81, ALogP 1.88, HBA 5, HBD 1, PSA 57.17, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: ITWOPFOSIWSCID-ZDLGFXPLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.87, ALogP 5.36, HBA 5, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): COCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QJWPWZFUCGNAMA-OCXZGDLRSA-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 382.42, ALogP 1.57, HBA 8, HBD 2, PSA 106.3, QED 0.48
Compound (SMILES): O/N=C/c1ccccc1OCc1ccccc1F
InChIKey: NVNWFMDMGZSJLR-CXUHLZMHSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.25, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1
InChIKey: CXMAQFKCQADJID-OPEKNORGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 453.87, ALogP 5.58, HBA 6, HBD 0, PSA 56.48, QED 0.21
Compound (SMILES): CCO/C(O)=C(/C(=O)c1ccccc1)C(=N)NC(C)C
InChIKey: WAWPFBGNLDGRIN-QINSGFPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 2.65, HBA 4, HBD 3, PSA 82.41, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC(C)C)cc1OC
InChIKey: ZVFFIDHMEKYLRE-YDZHTSKRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.54, ALogP 3.76, HBA 6, HBD 2, PSA 72.7, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/O)cc2)cc1
InChIKey: YZTLIJZLYKZLKA-MHWRWJLKSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)o2)cc1
InChIKey: DLNFRRJZTVZNMI-MFKUBSTISA-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 483.55, ALogP 3.35, HBA 7, HBD 1, PSA 118.28, QED 0.28
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2ccccn2)CC1
InChIKey: SWMIZPSQIGXZEF-QINSGFPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.35, ALogP 1.4, HBA 5, HBD 0, PSA 55.52, QED 0.43
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: VTTDUMCTNWNECM-LQKURTRISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 539.01, ALogP 4.25, HBA 7, HBD 1, PSA 110.19, QED 0.19
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2c(OC)ccc3ccccc23)nnn1-c1nonc1N
InChIKey: RCCRIDNADXMLEV-SSDVNMTOSA-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 420.43, ALogP 2.11, HBA 10, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1
InChIKey: HVIPQVMDUIGIKT-DNTJNYDQSA-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 346.16, ALogP 4.83, HBA 4, HBD 1, PSA 46.51, QED 0.62
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1
InChIKey: NNFRJVRGXZEQFJ-WOJGMQOQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 3.1, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(O)cc1
InChIKey: QFPDWWKCLJEEAY-KGENOOAVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 3.87, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccccc2)c(O)c1
InChIKey: NJVXPGOKQZBFPC-QGOAFFKASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.36, ALogP 3.99, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccccc2)[nH]n1
InChIKey: IUEHGLJVLDJRIE-LSHDLFTRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): Cc1cccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12
InChIKey: GPCSHVDANKFUHN-DHRITJCHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1
InChIKey: DBUQZVHPKVUDQN-WSDLNYQXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.27, ALogP 5.01, HBA 6, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: SMBUQOOKORKJOJ-ZVHZXABRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.54, ALogP 0.6, HBA 8, HBD 2, PSA 135.63, QED 0.39
Compound (SMILES): C/C(=N\Oc1cccc(F)n1)c1ccc(Cl)cc1Cl
InChIKey: IHXZWSYYHUGPCZ-QGMBQPNBSA-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 299.13, ALogP 4.33, HBA 3, HBD 0, PSA 34.48, QED 0.48
Compound (SMILES): CCNC(=O)C1CC(=O)N(CC)/C(=N/c2cc(Cl)c(O)c(Cl)c2)S1
InChIKey: QUHDUMZLWDMDLC-CYVLTUHYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.29, ALogP 3.18, HBA 5, HBD 2, PSA 82, QED 0.83
Compound (SMILES): CCCC/C(=N\NC(=O)c1ccc(Br)o1)c1ccccc1
InChIKey: VVIKTPANZQLQPG-QGOAFFKASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.6, QED 0.62
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2nccs2)c1OC
InChIKey: JJUIOZLROZXLJG-CIAFOILYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.66
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)N/N=C/c3ccccc3)c2)n1
InChIKey: KTNRBZNVLVIZBR-VXLYETTFSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 305.34, ALogP 2.34, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/C=C(\O)c2ccc(Br)cc2)cc1
InChIKey: MNNLKMJYZKWVKZ-NQZUYODNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.17, ALogP 4.66, HBA 4, HBD 1, PSA 75.73, QED 0.38
Compound (SMILES): Oc1ccccc1/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NOZFZTBDJCBXIU-SRZZPIQSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.31, ALogP 4.05, HBA 4, HBD 1, PSA 48.19, QED 0.84
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: JUMHVOJOUVEUKB-ZVHZXABRSA-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 439.31, ALogP 4.8, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): Cc1ccccc1/N=C/C=C1OC(C)(C)C(C)(C)O1
InChIKey: DXWLEKOGQNOELF-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): Oc1[nH]ncc1/C=N/c1ccc(Cl)cc1Cl
InChIKey: BABNOOPZYYYTQC-YIXHJXPBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.09, ALogP 3.17, HBA 3, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): Cc1ccc(/N=C/C2=C(O)C3(C)CCC2C3(C)C)cc1C
InChIKey: HWEUQOHBSNQVGQ-RGVLZGJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.42, ALogP 5.27, HBA 2, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/c1ccccn1
InChIKey: OFQVMDJUOZPJGE-RQZCQDPDSA-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 266.26, ALogP 2.64, HBA 5, HBD 1, PSA 75.69, QED 0.57
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1
InChIKey: AYVPZCJGSHVNNA-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.31, ALogP 3.4, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1CCCN1CCOCC1
InChIKey: NCSMGDKOIJDDOO-PFNYNNSUSA-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 440.57, ALogP 1.15, HBA 8, HBD 0, PSA 88.22, QED 0.67
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21
InChIKey: QIBZNBCMXJUEFD-UZYVYHOESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.93, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1
InChIKey: CQRLKRDHJGNVAM-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.37, ALogP 3.64, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: WIYLXLNUBWUENR-RQZCQDPDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.22, ALogP 3.55, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1ccc(SC)cc1)S(C)(=O)=O
InChIKey: QHBQMJIATNAGHO-XDHOZWIPSA-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 407.52, ALogP 2.33, HBA 6, HBD 1, PSA 88.07, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(C)nc2C)cc1
InChIKey: HIFDDJXOVCOOGL-RIYZIHGNSA-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 292.36, ALogP 1.35, HBA 5, HBD 1, PSA 76.35, QED 0.68
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12
InChIKey: UQUPRKVKOUMIQM-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.46, ALogP 0.59, HBA 9, HBD 0, PSA 87.71, QED 0.58
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)OC(C)(C)C
InChIKey: MYRZPFMQLXDFIM-FAGQLRNJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 3.19, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(F)cc1
InChIKey: FLBVZHMRUANOMH-VCHYOVAHSA-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 284.34, ALogP 3.41, HBA 4, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccncc1
InChIKey: PIXKQNRRERPJND-WUXMJOGZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.22, ALogP 0.54, HBA 6, HBD 1, PSA 93.27, QED 0.61
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: HOXPALCKNFQCJK-BSYVCWPDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccccc2)cc1OC
InChIKey: GVAIIVJDWNMTKY-RESQAUMJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 2.64, HBA 5, HBD 2, PSA 89.02, QED 0.54
Compound (SMILES): CC1C2CC(C(CN(C)C)/C2=N/O)C1(C)C
InChIKey: RBUXPEMEPZKZHZ-WYMLVPIESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.35, ALogP 2.31, HBA 3, HBD 1, PSA 35.83, QED 0.58
Compound (SMILES): CN/N=C/c1ccc(C#N)cc1
InChIKey: KZXXCLFXVNNWRQ-KPKJPENVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 159.19, ALogP 1.11, HBA 3, HBD 1, PSA 48.18, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1
InChIKey: ADEAVHOROOIQPD-BMWMMMPHSA-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 349.25, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1ccc(/C=N\NC(=O)COc2ccccc2Cl)cc1Cn1nc(C)cc1C
InChIKey: WHRVRWRPFVKPIO-MSXFZWOLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.9, ALogP 3.74, HBA 6, HBD 1, PSA 77.74, QED 0.44
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1
InChIKey: PFVRSUIRLIOBGD-XDHOZWIPSA-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 311.39, ALogP 2.59, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: UARZZVDMKFIRSX-DEDYPNTBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.42, ALogP 4.77, HBA 6, HBD 1, PSA 59.92, QED 0.39
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F
InChIKey: UXEJJPIVAWIWLF-AWNIVKPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.19, ALogP 2.87, HBA 1, HBD 1, PSA 27.63, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)c1
InChIKey: XBSYHOHGHXNCFX-RGVLZGJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.78, ALogP 4.33, HBA 4, HBD 0, PSA 43.59, QED 0.41
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1O
InChIKey: CBJHEGHJOATHOD-CSKARUKUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.25, ALogP 0.87, HBA 6, HBD 2, PSA 113.41, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)cc1
InChIKey: SZXWHGDCUFXJLQ-HYARGMPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 3.74, HBA 4, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): Cn1c(N)c(C#N)c2c(c1=S)CSC(C)(C)C2
InChIKey: YOGCRYZUGXIUQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.41, ALogP 2.78, HBA 5, HBD 1, PSA 54.74, QED 0.73
Compound (SMILES): Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIKey: ADGKPBVDXZLRFK-MSUUIHNZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 391.43, ALogP 2.29, HBA 7, HBD 0, PSA 111.64, QED 0.5
Compound (SMILES): CCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: UYGLEAURDVIKFG-FCDQGJHFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 3.4, HBA 3, HBD 2, PSA 70.56, QED 0.54
Compound (SMILES): COCCn1c(-c2ccco2)cs/c1=N\c1cccnc1.Cl
InChIKey: XXROOFMYDCASNL-NYDCQJDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.37, ALogP 3.08, HBA 6, HBD 0, PSA 52.55, QED 0.73
Compound (SMILES): Cc1ccccc1CN1C(=O)C(C)S/C1=N/N=C/c1ccco1
InChIKey: QTIPLPVJAAOVDO-PLZFDSBDSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.41, ALogP 3.44, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIKey: VTZLJDIDMPWOHR-XDHOZWIPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.43, ALogP 2.52, HBA 7, HBD 2, PSA 142.21, QED 0.4
Compound (SMILES): Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1
InChIKey: PXLJBPCMMZGZLH-PNOGMODKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.64, ALogP 5.52, HBA 5, HBD 1, PSA 74.66, QED 0.48
Compound (SMILES): O=C1CSC(N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)=N1
InChIKey: GVTVKGZECYOPEB-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 2.01, HBA 7, HBD 1, PSA 97.19, QED 0.49
Compound (SMILES): Cc1ccc(NC(C)C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: HTAJLQOQOHSLFS-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 3.43, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)C/C(C)=N/NC(=O)OCc2ccc(OC)cc2)cc1
InChIKey: RKKCBMHYHVNUER-HZHRSRAPSA-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 383.45, ALogP 3.89, HBA 5, HBD 2, PSA 89.02, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)CCNC(=O)c2ccccc2Cl)ccc1O
InChIKey: UYOUHVMQTAGYJK-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.81, ALogP 2.32, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1
InChIKey: LGDSPILQRFLVKI-LZYBPNLTSA-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 319.34, ALogP 1.98, HBA 6, HBD 2, PSA 103.01, QED 0.38
Compound (SMILES): COc1ccccc1/C=N/NC1=NCCCCC1.Cl
InChIKey: NMDXMMXMUSCTJB-YFMOEUEHSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.33, ALogP 2.59, HBA 4, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1
InChIKey: AFNUIAWIKQJFOX-LTGZKZEYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.34, ALogP 3.48, HBA 5, HBD 2, PSA 104.7, QED 0.66
Compound (SMILES): COC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIKey: RIBUJQOZSBIUDK-SRZZPIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.31, HBA 5, HBD 1, PSA 72.17, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: OQWAQMALOHTZJT-RGVLZGJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.81, ALogP 4.16, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(/C=N/N2CCCCC2)cc1
InChIKey: CZDNCJLXVGWFNB-RVDMUPIBSA-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 245.33, ALogP 2.46, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: JSKCPMQETRCVHW-RWPZCVJISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.69, HBA 5, HBD 2, PSA 74.97, QED 0.25
Compound (SMILES): CC1C/C(=N/O)C(C)CN1
InChIKey: KGBNPUJGRLUWIP-CLFYSBASSA-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 142.2, ALogP 0.83, HBA 3, HBD 2, PSA 44.62, QED 0.39
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1cccs1
InChIKey: RCHYOAJESHBWED-OQLLNIDSSA-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 316.41, ALogP 3.09, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: AFJYDUKUWVQRMW-KBKYJPHKSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.85, ALogP 4.13, HBA 5, HBD 1, PSA 66.82, QED 0.56
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1ccccc1Cl
InChIKey: ONNCKCNGNXVFNJ-LZYBPNLTSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2438.1 nM (pChEMBL 5.610000133514404)
Descriptors: MW 293.78, ALogP 2.93, HBA 3, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): N#CCC(=O)N/N=C\c1cc(Br)ccc1OC/C=C/c1ccccc1
InChIKey: ZLDBHNPRSBIPKD-XUCPKHHMSA-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 398.26, ALogP 3.91, HBA 4, HBD 1, PSA 74.48, QED 0.57
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\Cc1ccco1
InChIKey: SBLWINPKUMOABV-ZDLGFXPLSA-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 315.76, ALogP 3.75, HBA 5, HBD 1, PSA 63.55, QED 0.75
Compound (SMILES): Fc1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: MOWYPARLFKVYHB-BJMVGYQFSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.18, ALogP 0.78, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1ccco1
InChIKey: WEFLGGCTSIPQQU-XSFVSMFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.43, ALogP 3.64, HBA 8, HBD 2, PSA 91.47, QED 0.51
Compound (SMILES): COc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)nn1-c1ccccc1
InChIKey: XXZVOWHKPHTZQB-YBFXNURJSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.36, ALogP 3.45, HBA 9, HBD 1, PSA 137.72, QED 0.37