lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: SMNCKQWBMXWZLQ-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1825 nM (pChEMBL 5.738999843597412)
Descriptors: MW 400.52, ALogP 3.47, HBA 5, HBD 2, PSA 80.57, QED 0.75
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)C1
InChIKey: YBBDCPBIUZPMRL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.87, ALogP 6.2, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(C)=O
InChIKey: LTEZKQDRWIMWHA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3ccc(C)cn23)cc1
InChIKey: MTJOJGIOCOOCIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 5.67, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1
InChIKey: KEEPUOQJKDMRFV-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 291.39, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: QBNQZYSYEDBAIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.24, ALogP 2.02, HBA 4, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): COC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C
InChIKey: UQPVKFKRGXANCZ-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 1.7, HBA 8, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1F
InChIKey: RFFYUTUMUHEANZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.27, ALogP 1.22, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: NZZPMXHWQIBELL-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 382.42, ALogP 2.91, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: TUYPRGLVUYYLGT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.81, ALogP 3.66, HBA 4, HBD 2, PSA 74.85, QED 0.6
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)NC(=O)NC1CCCC1)C2=O
InChIKey: RAYADUKVWNRNGR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 1.26, HBA 4, HBD 3, PSA 107.61, QED 0.67
Compound (SMILES): Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1C
InChIKey: KUNLTYIHJQLPQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.37, ALogP 4.65, HBA 4, HBD 0, PSA 76.59, QED 0.5
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCN(c4ccccc4)CC2)C(=O)CO3)CC1
InChIKey: COBOBRQXYYRKQQ-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 512.63, ALogP 2.18, HBA 6, HBD 0, PSA 90.47, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: GZTOUMQNAWHQIB-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 347.42, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccc(F)cc1
InChIKey: FWVXMKYTVCIZAM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 437.47, ALogP 3.12, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: HALUYBRGAADUKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 4.31, HBA 6, HBD 1, PSA 63.27, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: PWMJTQUXNMHNMJ-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 399.47, ALogP 4.12, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O
InChIKey: GTKSYVJWCBUJEV-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.56, ALogP -0.19, HBA 8, HBD 2, PSA 137.59, QED 0.52
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)C(C)Oc1ccc(F)cc1F
InChIKey: UQCGSUPYCDEXME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.33, ALogP 2.5, HBA 6, HBD 3, PSA 131.83, QED 0.5
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@@H]3O5
InChIKey: VLNHDKDBGWXJEE-AUTMPROSSA-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 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1
InChIKey: ABMXCSNRCQOXLG-DHDCSXOGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.8, ALogP 3.23, HBA 5, HBD 1, PSA 87.84, QED 0.51
Compound (SMILES): CCCCc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)s1
InChIKey: LCYCWXXPYGNKFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.46, ALogP 2.07, HBA 6, HBD 2, PSA 104.29, QED 0.75
Compound (SMILES): CNC(=O)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: XZJYBAXNOGDMIO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 266.73, ALogP 1.58, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCCCCOc1ccc(CN2CCOCC2)cc1Cl.Cl
InChIKey: HKZYAJQOKPWRSR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.83, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)CC1
InChIKey: NBLIKKSFJBCIBN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 2.75, HBA 6, HBD 1, PSA 70.84, QED 0.62
Compound (SMILES): COCCN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FXKFRQRBNQHCLN-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 364.47, ALogP 2.28, HBA 5, HBD 1, PSA 60.36, QED 0.29
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CC1
InChIKey: AQIKOKBNQYFVEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.37, ALogP 4.43, HBA 5, HBD 2, PSA 93.19, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C
InChIKey: BSCMAICWSCGQCK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.55, ALogP 4.08, HBA 6, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1
InChIKey: NSPQVBUBQOIKMF-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 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: NPESNVOYUJDODY-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 322.32, ALogP 2.37, HBA 5, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3c3nnc(CC)n23)cc1
InChIKey: ARONJYAEYIWLGZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.4, ALogP 3.98, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c1
InChIKey: ROBIKAONXVECES-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.51, ALogP 3.38, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)CC1
InChIKey: QCOXMGIFPDYXEL-LFVJCYFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.67, ALogP 5.77, HBA 9, HBD 1, PSA 141.04, QED 0.23
Compound (SMILES): O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: SLKJKZLTMZZARV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.83, ALogP 3.54, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCN4CCCC4=O)c3n2)cc1
InChIKey: MTVPSHQZIGKWJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.45, ALogP 3.08, HBA 6, HBD 1, PSA 88.83, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: YRXIPEMLNCNTLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.47, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1
InChIKey: SQFCSVVVERHZMZ-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(SC(=S)N1CCCC1)C(=O)O
InChIKey: HKLKLWSFCZPILB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 219.33, ALogP 1.57, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: LMUBTPGGVVGLOG-WUXMJOGZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 344.33, ALogP 0.99, HBA 7, HBD 1, PSA 138.31, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIKey: QCLUTUKTOMHQHT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.44, ALogP 2.76, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nc[nH]n2)c2ccccc21
InChIKey: HZXSFAUJYDGYNX-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 3.13, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=c1cc(CN2CC(O)Cc3ccc4ccccc4c32)nc2sccn12
InChIKey: OJDHOYJFMJIZCR-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 363.44, ALogP 2.83, HBA 6, HBD 1, PSA 57.84, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1
InChIKey: DXFDEISWGJXGEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 1.69, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4O[C@@]43[C@]12C
InChIKey: YJXDGWUNRYLINJ-KOWLLICCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
InChIKey: ODJLSCFRUNIAJB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.77, ALogP 3.05, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1
InChIKey: OPNLXVUYBTXTLR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.48, ALogP 0.34, HBA 9, HBD 1, PSA 105.46, QED 0.61
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YHUDTIVTAMYXRA-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 405.29, ALogP 3.3, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BJQISGFBVWNWAR-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 452.54, ALogP 2.8, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: ITFYIJMUOSWPKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.82, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CC(C)Nc1nc(Cl)nc(NC(C)C)n1
InChIKey: WJNRPILHGGKWCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.72, ALogP 2.17, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): N=C(NC(=O)c1cccc(Br)c1)Nc1nc2ccccc2o1
InChIKey: QFOKMOQZDOHKNO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.18, ALogP 3.37, HBA 4, HBD 3, PSA 91.01, QED 0.48
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: XDXYFGPYKCBEHB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.67, ALogP 6.56, HBA 6, HBD 0, PSA 61.14, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: HCHDWAVTMDCPLB-NEKDWFFYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.61, ALogP 5.64, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2nnc(O)nc2O)CC1
InChIKey: GTXXESWHBOYLAO-DUXPYHPUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.35, ALogP 0.37, HBA 9, HBD 2, PSA 121.14, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
InChIKey: BBMMRDYKQOPKGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.04, ALogP 4.84, HBA 7, HBD 2, PSA 89.07, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1
InChIKey: IWMBNOLOQBKALF-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 412.52, ALogP 3.64, HBA 6, HBD 2, PSA 93.21, QED 0.64
Compound (SMILES): C=CCNC(S)=NCc1ccccc1OC
InChIKey: IESZALNZPJLTHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.34, ALogP 2.26, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): COc1ccc(C(=O)n2nc(C)cc2C)cc1Br
InChIKey: LEBYTPACTAJMOT-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 309.16, ALogP 2.96, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): C/[N+]([O-])=C/c1c(OCc2ccccc2)ccc2ccccc12
InChIKey: QLDFNOKHFYVIHI-MOSHPQCFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.35, ALogP 3.98, HBA 2, HBD 0, PSA 35.3, QED 0.32
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1O
InChIKey: YJYBSBKOCUMBIB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 406.24, ALogP 1.74, HBA 4, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): N#CCN1C(=S)N=C(Nc2cccc(Cl)c2)C12CCCCC2
InChIKey: KHJOTMNASLHKMX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.86, ALogP 3.98, HBA 3, HBD 1, PSA 51.42, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: REPOWFBDBMKKKM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.51, ALogP 2.76, HBA 9, HBD 0, PSA 91.6, QED 0.43
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: QMKRVVODMKCJGJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.77, ALogP 2.59, HBA 6, HBD 3, PSA 97.92, QED 0.4
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCCCC1
InChIKey: ZZRFEQGCKWDTGB-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 249.34, ALogP 2.04, HBA 4, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CCC1(CC)C(=O)N=C(NCCc2c[nH]c3ccccc23)NC1=O
InChIKey: LPIIEGYCLOOTSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.4, ALogP 2.12, HBA 3, HBD 3, PSA 86.35, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: KXDRZYJTTYXIEO-DHZHZOJOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 3.57, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: HBAFHRFDZZTKEH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.48, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1ccc(-n2nnc3ccccc3c2=O)cc1C
InChIKey: YMTMHHXTGUZFNK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.29, ALogP 2.4, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COCCNC(=O)c1ccccc1-c1ccccc1C(=O)O
InChIKey: GFMWYHFCUARWAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.33, ALogP 2.43, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: IKNPTELOSMRLIV-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 308.34, ALogP 2.62, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1ccc2c(c1)OCO2
InChIKey: LOUKYWUUWARXFD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.77, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: HQNIVZMXCMALRO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.19, ALogP 3.59, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1
InChIKey: YWNLIEFWLXLJFD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.51, ALogP 2.68, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)c(C)c1
InChIKey: AMNYWRVABDLSAZ-SFQUDFHCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 375.45, ALogP 4.4, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COCCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIKey: UQDJOOXFMJQKKM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 1.14, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1OC
InChIKey: YRFISTTULOHYIH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.41, ALogP 1.7, HBA 8, HBD 0, PSA 86.92, QED 0.72
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2ccccc2C)c(=O)[nH]c1=O
InChIKey: BUYUZLREUFXFSZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.42, ALogP 1.89, HBA 5, HBD 2, PSA 101.19, QED 0.84
Compound (SMILES): COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: LNKRIYLNYHBQOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.5, ALogP 4.3, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: KPXHLHNMKARPCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.35, ALogP 3.17, HBA 3, HBD 3, PSA 73.69, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: QOYLFEOOSMDYPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.41, ALogP 1.51, HBA 10, HBD 1, PSA 139.42, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: FEVKOYDOEFRIDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.55, HBA 6, HBD 2, PSA 105.47, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: FTTSLLHZAUHMCX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 224.31, ALogP 2.83, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccccc1CSc1nncn1N
InChIKey: UVAUEHMNFBWZNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.3, ALogP 1.59, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O
InChIKey: OWVIUKBVVOPIMQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.37, ALogP 1.63, HBA 5, HBD 1, PSA 73.1, QED 0.92
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XHTIJENJZVFZDD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.25, ALogP 2.01, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIKey: NUMFFXOKXKIBLB-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 386.86, ALogP 5.15, HBA 6, HBD 0, PSA 57.26, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIKey: JGJIBSAHLHEMHE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.43, ALogP 4.46, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)CC1
InChIKey: PPAQZFHJOYDKQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.61, ALogP 4.2, HBA 6, HBD 0, PSA 80.56, QED 0.55
Compound (SMILES): Cn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O
InChIKey: ZTCUZEYJTIYRSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.39, ALogP 1.65, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1cc(COc2c(C)cccc2C)on1
InChIKey: XYSGLQJLRURGFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.43, ALogP 3.93, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCCN2CCOCC2)cc1
InChIKey: CRZLACLOVAPHHW-UJGNVVAQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.59, ALogP 3.38, HBA 7, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): CCN(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1
InChIKey: JNVHYHFBPIZPPZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.7