lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NC(C)C)C2)n1
InChIKey: OFSYANRTVYJNHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.38, ALogP 1.83, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: JKMODPVAVANDII-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.43, ALogP 3.09, HBA 4, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): CCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DJIHXHYPPBWYFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 96.04, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: SAJGBRXZFCMPCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2C)n2nc(C)nc2n1
InChIKey: KXSFBHASQXFUMB-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.3, ALogP 2.93, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)CCSc3ccccc3)cc2N1
InChIKey: IXXHDLIQLLFLPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.41, ALogP 2.93, HBA 6, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): COc1cc(/C=C(/Sc2nnc(-c3ccc(F)cc3)o2)C(=O)O)ccc1OC(F)F
InChIKey: IHZDVJKGNQHOKK-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.38, ALogP 4.7, HBA 7, HBD 1, PSA 94.68, QED 0.4
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)c1c(F)cccc1F
InChIKey: XCBMAQCBUYAKJP-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.41, ALogP 3.65, HBA 3, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCN(CCCNC(=O)COc1cc(=O)n(CC)c2ccccc12)c1ccccc1
InChIKey: MRNCWXXOVBJWTG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.51, ALogP 3.43, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: RCWKUKFWULFZOY-MFKUBSTISA-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 496.49, ALogP 5.35, HBA 4, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: GVFXUWOGVLCKTC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.82, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIKey: PCMNEKVGXWSCBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 3.5, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1
InChIKey: GYHFMHWWJHIHEW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.22, ALogP 3.27, HBA 5, HBD 0, PSA 62.76, QED 0.61
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1Cc1ccccc1
InChIKey: WKKGAWDDMRVQJC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 318.41, ALogP 3.83, HBA 5, HBD 1, PSA 43.6, QED 0.58
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)c1cccnc1
InChIKey: OSENPYLYFGDURZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 276.32, ALogP 2.49, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCNc1nc2nc(O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1
InChIKey: XZDGYXFIILKSEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.45, ALogP 3.11, HBA 9, HBD 3, PSA 117.08, QED 0.65
Compound (SMILES): O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1
InChIKey: SUGZEBUQVUAGMX-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.46, ALogP 3.02, HBA 5, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)n1
InChIKey: WAFUNWOGJXKSSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.04, ALogP 4.76, HBA 7, HBD 2, PSA 96.87, QED 0.37
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)c2ccco2)CC1
InChIKey: KBRQHENVJZHHCG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.9, HBA 3, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): CN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: ZTWZBRODJLTDEC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.68, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): c1ccc(-n2nc3ccccc3n2)cc1
InChIKey: XJRLKUOFBZMRBR-UHFFFAOYSA-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 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cc1cccn2cc(COc3cccc([N+](=O)[O-])c3)nc12
InChIKey: CPOAKCPFMSPSNA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.29, ALogP 3.13, HBA 5, HBD 0, PSA 69.67, QED 0.54
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1
InChIKey: KBXLJKBAYZHMMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 2.94, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1cc(C)c2ccc(=O)n(Cc3cccc(Cl)c3)c2n1
InChIKey: OMCKJQRQJCHNRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.77, ALogP 3.72, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1
InChIKey: CCWVKQCEJAQQDM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.55, ALogP 3.7, HBA 7, HBD 1, PSA 98.5, QED 0.39
Compound (SMILES): CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BRJPLZXTTQAQSN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.36, ALogP -1.2, HBA 7, HBD 2, PSA 147.95, QED 0.37
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)c(O)c1)CC2=O
InChIKey: ADFZZQAJJGHYDR-UHFFFAOYSA-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 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): CCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIKey: INDZGUAZTHBZQE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.45, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): CC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2
InChIKey: DZOGEVYEXFQKMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.36, ALogP 0.87, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIKey: MDYYRTUAZYWVPZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.95, ALogP 5.56, HBA 6, HBD 0, PSA 80.05, QED 0.25
Compound (SMILES): C=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1
InChIKey: NIJNUARVFJGCOA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 4.5, HBA 5, HBD 0, PSA 72.64, QED 0.45
Compound (SMILES): Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: KGJATOGRGSDILG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 4.33, HBA 5, HBD 1, PSA 83.01, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: BQBHZSXLZHHZCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 2.54, HBA 6, HBD 0, PSA 93.11, QED 0.71
Compound (SMILES): CC(C)C1CC(CCN)(Cc2ccccc2)CCO1.Cl
InChIKey: FRIQKZPWGKVLTC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1
InChIKey: BRHYGSWEPKBNQL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 1.65, HBA 6, HBD 1, PSA 117, QED 0.69
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)NCc1ccco1
InChIKey: UXKWESHOCGIJFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.37, ALogP 3.22, HBA 4, HBD 2, PSA 70.92, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C4CCCC4)c3nc12
InChIKey: QTCBPDCQKFDOSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.08, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): Cc1ccc2nc(NC(=O)Cn3cc4c(n3)CCCCC4)sc2c1
InChIKey: YFILQGOSMMYHAX-UHFFFAOYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 340.45, ALogP 3.71, HBA 5, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): Cn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(=O)c2ccccc21
InChIKey: HAMYOESXTXBYLZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 2.34, HBA 6, HBD 1, PSA 76.46, QED 0.72
Compound (SMILES): O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIKey: SVJSHEKFSMHDLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.9, ALogP 1.86, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1
InChIKey: NMSPBCSVUFJSGA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.32, ALogP 2.68, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: ZSQMHWNUHDPZAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.71, HBA 7, HBD 0, PSA 61.53, QED 0.69
Compound (SMILES): NC(=Nc1ccc(F)cc1)Nc1nc(O)cc(CSc2nc3ccccc3s2)n1
InChIKey: QKRVBYBLZTXTJM-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.5, ALogP 4.28, HBA 7, HBD 3, PSA 109.31, QED 0.25
Compound (SMILES): Cc1ccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1
InChIKey: HDPZHGLETNYTCN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 3.09, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PXLOQALQWLBLEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 385.49, ALogP 3.16, HBA 5, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCCn1ccnc1
InChIKey: MJYQSISLBZRNON-GDNBJRDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.42, ALogP 2.27, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): COc1ccc(NC(S)=NNc2ccc(C(=O)O)cc2)cc1
InChIKey: ZDJSBYDNWHZHHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 3.12, HBA 4, HBD 4, PSA 82.95, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2c(O)c(-c3ccccc3)c(=O)n(-c3ccccc3)c2C1
InChIKey: KRRMSSNFWTWVAT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 4.37, HBA 4, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: BRMICBZZWJDWNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.56, ALogP 4.14, HBA 5, HBD 1, PSA 78.84, QED 0.65
Compound (SMILES): COC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)CC1
InChIKey: FFTIYZABWAVJSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.52, ALogP 3.03, HBA 7, HBD 0, PSA 85.91, QED 0.44
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N1CCc2ccccc21
InChIKey: YBOQDUTZWBAWMK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.34, ALogP 3.3, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIKey: PDOPBLZUQWQKPS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.73, ALogP 3.96, HBA 6, HBD 0, PSA 75.36, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1C
InChIKey: YVTROUKQHMBWRO-QXMHVHEDSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.45, ALogP 4.04, HBA 6, HBD 2, PSA 101.3, QED 0.45
Compound (SMILES): Cc1sc2nc(COC(=O)c3c(F)cccc3F)nc(O)c2c1C
InChIKey: RADMORYDQVOMPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.35, ALogP 3.65, HBA 6, HBD 1, PSA 72.31, QED 0.73
Compound (SMILES): CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1
InChIKey: CQMNUARFKAHIIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 421.44, ALogP 5.12, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: DGRLSQGYZPHCAL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.61, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): Clc1ccc(SCc2cc(-c3ccccc3)on2)cc1
InChIKey: HFOQXGJBWYILPQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.8, ALogP 5.29, HBA 3, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): COc1cccc(/C=C(\C(=O)O)c2ccccc2)c1
InChIKey: NHFFSAQDMSUYHB-PTNGSMBKSA-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 254.29, ALogP 3.32, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)ON=C(N)c1c(Cl)cccc1Cl
InChIKey: YYYWDPQBGGZEQE-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.16, ALogP 3.2, HBA 3, HBD 1, PSA 64.68, QED 0.39
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O
InChIKey: ADUADERONKKPHP-UXBLZVDNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.32, ALogP 2.19, HBA 6, HBD 0, PSA 76.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: WKDAMBQGVKCKAL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.48, ALogP 3.55, HBA 6, HBD 1, PSA 75.94, QED 0.72
Compound (SMILES): CC(C)c1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N
InChIKey: CTWZSENMLFAYHW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 2.9, HBA 6, HBD 2, PSA 82.58, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1
InChIKey: AOIZTFHFMFILKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.27, ALogP 3.04, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: AFCWXHITLOTFIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.5, ALogP 3.12, HBA 5, HBD 2, PSA 68.16, QED 0.81
Compound (SMILES): CC(=O)c1c(C)n(CCO)c2ccc(O)cc12
InChIKey: GREBWDHJEBOBJM-UHFFFAOYSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.27, ALogP 1.85, HBA 4, HBD 2, PSA 62.46, QED 0.8
Compound (SMILES): COc1ccnc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2C
InChIKey: DJZJIDKKQPVTPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.31, ALogP 2.17, HBA 6, HBD 0, PSA 66.12, QED 0.71
Compound (SMILES): Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1C
InChIKey: YWFWZQOEQINLDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 5.77, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIKey: KHJIADKXPXTFQQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 248.67, ALogP 2, HBA 2, HBD 2, PSA 75.95, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccncc2)cc1OC
InChIKey: JKXWSQABTZIYLH-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.36, ALogP 1.58, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: FSDOCPQWGDEXKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.36, ALogP 3.69, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)sc2c1
InChIKey: NYORWOGNNKPXOJ-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.59, ALogP 2.97, HBA 6, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(-c2csc(N)c2C(=O)OC(C)C)c1
InChIKey: ZCTFVMFPQBAUNQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.37, ALogP 3.87, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): Fc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1
InChIKey: ANQAPBLHXFJUMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.3, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: JVXBLEUHNIZENT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1C
InChIKey: HTOOEHWYLAQZLF-RQZCQDPDSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.44, ALogP 3.59, HBA 7, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): Cc1cc(C(F)(F)F)nn2cnnc12
InChIKey: OOZWHISJAXDZRG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.14, ALogP 1.45, HBA 4, HBD 0, PSA 43.08, QED 0.65
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1Cl
InChIKey: CLBLKMZGYXJFIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.8, ALogP 4.84, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1C
InChIKey: KMDFHBCGVIZENW-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 1.72, HBA 6, HBD 0, PSA 76.5, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCCC1
InChIKey: ZLDVPCNAWJWLJX-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.15, ALogP 2.99, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CC(C)OC(C)C2)cc1OC
InChIKey: MKOXNBVMVQMAOO-SOFGYWHQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.37, ALogP 2.35, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: QYXLSUDIEWJCNW-AQTBWJFISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.62, ALogP 2.9, HBA 6, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2
InChIKey: DHZXKPDJCLOGAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 1.66, HBA 6, HBD 0, PSA 81.44, QED 0.79
Compound (SMILES): NC(=O)CN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: XYMKVTMOAYFVQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.29, ALogP 2.49, HBA 7, HBD 1, PSA 157.33, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: SGAFFKZVZUWWRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.31, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1
InChIKey: KXANTLHAJGTUDX-UHFFFAOYSA-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 337.38, ALogP 3.03, HBA 4, HBD 3, PSA 87.24, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: BXLYDLYSHBNVGX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.84, ALogP 4.09, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): NC(=NOC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1
InChIKey: UDYPVXNCYOOPLO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1
InChIKey: MVQGXODLAAYXJX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.36, ALogP 2.06, HBA 5, HBD 2, PSA 97.64, QED 0.69
Compound (SMILES): Cc1ccc(NC2=NCCCS2)cc1Cl
InChIKey: NGTRUJXCTVJOGS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.76, ALogP 3.55, HBA 3, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc21
InChIKey: UHZTWFIKUGJHRN-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.47, ALogP 6.08, HBA 6, HBD 1, PSA 79.84, QED 0.36