lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3ncn(-c4ccccc4)n3)n2)cc1
InChIKey: ADAMSUNAJBIMOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.52, ALogP 4.43, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC(C)Cc1ccco1
InChIKey: XRZRQUQGJMVUDT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.46, ALogP 3.71, HBA 5, HBD 1, PSA 85.34, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCOCC1
InChIKey: WTLLHIJKDXFCPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 2.98, HBA 5, HBD 0, PSA 59.5, QED 0.72
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc(F)cc2)cc1C
InChIKey: VUMCZEWNPDDYDE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.36, ALogP 4.47, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: WEHAXAPONKAUAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.87, ALogP 5.38, HBA 6, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)s1
InChIKey: LZBJXOWAVYGPSP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.46, ALogP 2, HBA 6, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): COc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1
InChIKey: DGXXTWKKUXDRNY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3809.94 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=COCCO1
InChIKey: WDAJAPMSQZFTEI-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 353.4, ALogP 2.8, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): O=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: QEBNXXUIDCMWQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.05, ALogP 3.43, HBA 9, HBD 1, PSA 107.59, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)NCc1cccs1
InChIKey: QJOFMKAKLNAIOX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.39, ALogP 3.4, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)c(Br)c3n2)cc1
InChIKey: CQUNVMXZTMADJP-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 559.26, ALogP 6.46, HBA 5, HBD 1, PSA 68.52, QED 0.29
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: UFMITDDANFWVNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.47, ALogP 0.92, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCCCCC3)cc(C)nc12
InChIKey: IXHRPSIJGXCIOH-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 350.47, ALogP 4.4, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): O=C1CCCCCN1CSc1nc2ccccc2s1
InChIKey: KRMYPFNABQFRFT-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 292.43, ALogP 3.75, HBA 4, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): COc1cc(-c2noc(-c3ccco3)n2)cc(OC)c1OC
InChIKey: SRDKXLQSEZFEJG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.29, ALogP 3.02, HBA 7, HBD 0, PSA 79.75, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIKey: RQBYYNVAWUAYFS-CMDGGOBGSA-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 242.28, ALogP 2.45, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): COc1cc2cc(C)c3nnc(SCC(=O)Nc4cc(C)on4)n3c2cc1OC
InChIKey: SPJGJBQHXBUXPC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.46, ALogP 3.24, HBA 9, HBD 1, PSA 103.78, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1
InChIKey: QATJTGDMWFQPQZ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 365.81, ALogP 3.38, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc2cc(CN(C)S(C)(=O)=O)c(O)nc2c1
InChIKey: HSEMZNCEFBNJGA-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 280.35, ALogP 1.64, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1ccco1
InChIKey: RYGGCHSNKJIGNF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 235.67, ALogP 3.49, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: HIACHGISVPLBOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.35, ALogP 2.86, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COCCNc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-]
InChIKey: JTXYBABDGKRTNB-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 341.33, ALogP 2.77, HBA 8, HBD 1, PSA 116.21, QED 0.4
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1
InChIKey: FVMWJBRYULNMAC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.34, ALogP 5.74, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1C
InChIKey: LBJWZYUUHUKGJB-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 454.93, ALogP 2.17, HBA 6, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): Cc1ccc(CN2C(=O)C3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIKey: SYHWVWWMKAQUHU-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 441.55, ALogP 2.53, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): COc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1Cl
InChIKey: UXESFSIBJIJWNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.01, ALogP 2.77, HBA 5, HBD 1, PSA 40.21, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1OC
InChIKey: XSDCKVSJIPPTLU-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 372.38, ALogP 3.45, HBA 8, HBD 0, PSA 85.07, QED 0.62
Compound (SMILES): Cl.c1csc(CNc2ccc3c(c2)OCCO3)c1
InChIKey: AUFMGHUXUMDYEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.32, ALogP 3.13, HBA 4, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1
InChIKey: WXACETRZFXRRMO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.52, ALogP 2.28, HBA 7, HBD 1, PSA 101.49, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIKey: VBDDFKVGGUGTEN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.25, ALogP 2.55, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccccc2)s1
InChIKey: NLCVDDKDMIAALK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 2.92, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): c1ccc(-c2cnn3c(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: OYTRAIYXPUVZNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 5.13, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c2ccccc2N1
InChIKey: MFFGCTAVWWFSEP-FCHUYYIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.53, ALogP 2.58, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1
InChIKey: DGYUFNSBPXAOJB-ATVHPVEESA-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 402.48, ALogP 1.85, HBA 6, HBD 1, PSA 110.58, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GUUPDMWWFXFUDR-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 467.57, ALogP 4.36, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1
InChIKey: VYTDJGCEWDZWNT-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.5, ALogP 1.9, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(Cl)cc2)c1Cl
InChIKey: WYWWNEKHUPOBTJ-FMIVXFBMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.23, ALogP 3.7, HBA 4, HBD 1, PSA 70.71, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1
InChIKey: MZNCLGMERNOCIP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 365.46, ALogP 3.14, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nc(CN(Cc3ccccc3)C[C@@H]3CCC(=O)N3)c(C)o2)cc1
InChIKey: TXJZLKJSHRENRC-NRFANRHFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 3053 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.53, ALogP 4.33, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): Clc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIKey: XDDIUCGIJRVVDD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.99, ALogP 6.07, HBA 5, HBD 0, PSA 37.19, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)N1CCc2ccccc21
InChIKey: SXZKAUXPVCKOSL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)c(C)c1C
InChIKey: XDQJCIYVURZVJH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.5, ALogP 2.06, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCc1sc(NC(=O)COC)nc1-c1ccccc1
InChIKey: MHPMZNKSCNJFHV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.36, ALogP 2.96, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CN1CCN(C(S)=Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: UWDZNHHBBMYPBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.8, ALogP 2.41, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(C)=O)cn2)c1
InChIKey: BUMJNOWXCISGPA-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 285.3, ALogP 2.3, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)s2)ccc1=O
InChIKey: XQFBXTWVFFDBFU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.84, ALogP 3.57, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCN1CCN(C(=O)NC2CCCCC2)CC1.O=C(O)C(=O)O
InChIKey: VFKXIORULSWLGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.36, ALogP 1.67, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
InChIKey: IXWWCFNPCYOVOT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIKey: WFPANMVZXCWYIG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.24, ALogP 2.57, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): O=C(NCCOc1cccnc1)C1CCC(=O)N(Cc2ccccc2F)C1
InChIKey: MISILDQOZVDOKR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.41, ALogP 2.15, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC
InChIKey: FJBMCTBJPTYACH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: GAJMLXYDHLTZRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.54, ALogP 3.16, HBA 4, HBD 2, PSA 95.16, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN3CCSc4ccc(S(=O)(=O)N(C)C)cc43)CC2)c1
InChIKey: BURZJVLWSNGKKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.65, ALogP 2.21, HBA 7, HBD 0, PSA 73.4, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: RXJBIVUFJCODMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.18, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIKey: IZZYGJZELZXUBF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.55, ALogP 4.92, HBA 7, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3cccc(Br)c3)CC1)CCO2
InChIKey: QFKAUMAGTLZATG-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 472.38, ALogP 4.1, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Clc1ccc2c(c1)-n1cc(-c3ccccc3)nc1CO2
InChIKey: ASPSEHNWZOGCPI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.73, ALogP 4.09, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCOC(=O)/C(=C/c1c2ccccc2cc2ccccc12)NC(=O)c1ccccc1
InChIKey: MRRFPRCSYHABQW-ULJHMMPZSA-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 395.46, ALogP 5.33, HBA 3, HBD 1, PSA 55.4, QED 0.28
Compound (SMILES): Cc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Br)cc1
InChIKey: KDNSUZVWWPEMAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.28, ALogP 4.77, HBA 4, HBD 0, PSA 26.93, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1
InChIKey: HHBLQYWJXGSNCH-SFHVURJKSA-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 461.61, ALogP 3.47, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCc2ccccc21
InChIKey: UKPVUEYVYRDZKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 4.39, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)NCc1ccc(Cl)cc1
InChIKey: DSVPBUINCQNMDM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.92, ALogP 5.73, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1OC
InChIKey: AZDZVAYGTJOEPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.53, ALogP 3.93, HBA 10, HBD 1, PSA 107.71, QED 0.4
Compound (SMILES): Cc1ccc2nc(N=C(NS(=O)(=O)c3ccc(F)cc3F)c3ccccc3)sc2c1
InChIKey: PNIMRPVBPRROQH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.5, ALogP 4.94, HBA 5, HBD 1, PSA 71.42, QED 0.36
Compound (SMILES): COc1ccccc1CN(Cc1ccco1)c1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1Cl
InChIKey: ZLLBIUWGLQCXPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527, ALogP 4.59, HBA 8, HBD 1, PSA 114.63, QED 0.31
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: VOKWBMMDRDIFEA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.32, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)NCc1ccco1
InChIKey: DBQPNOPCUOFURX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.38, ALogP 2.66, HBA 6, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): Cc1cc(C)cc(-n2c(/C=C/c3cccc(F)c3)nc3ccccc3c2=O)c1
InChIKey: CGKFKXHZTBIJPJ-ZHACJKMWSA-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 370.43, ALogP 5.31, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1
InChIKey: WUMYSACTBJIWOP-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 353.85, ALogP 1.3, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCOC(=O)CNC(=O)c1cnn2cccnc12
InChIKey: SNIXCRFYDUITDL-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 248.24, ALogP 0.02, HBA 6, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br
InChIKey: BMPCFTVFJUUIBJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.23, ALogP 3.45, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(S(N)(=O)=O)cc1
InChIKey: DCJSCWFSJURXJC-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 371.26, ALogP 2.72, HBA 4, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2CCC2)c(C)n1Cc1ccccc1
InChIKey: NBMRBQGOZIWURY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 3.68, HBA 4, HBD 0, PSA 48.3, QED 0.6
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1
InChIKey: QQWUTNDGCXATDW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.41, ALogP 4.38, HBA 5, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1
InChIKey: YHMSZDFFULVDPG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.63, ALogP 1.28, HBA 9, HBD 2, PSA 118.03, QED 0.35
Compound (SMILES): CC1CC(C)CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: VFIFRHCLZDRSDO-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.35, ALogP 3.11, HBA 3, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)cc1
InChIKey: WMUOGKCRWADYIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.64, ALogP 6.05, HBA 5, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): COc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: ZSELRZSGXAOTPN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): O=C(CSc1ccccc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: YWKAGYKYHXGLSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.56, ALogP 3.73, HBA 4, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F
InChIKey: YTHSEUVHDGJBBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.37, ALogP 4.09, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)S1
InChIKey: LRGGLIAQKOGIMV-DHDCSXOGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.39, ALogP 2.77, HBA 5, HBD 2, PSA 93.78, QED 0.79
Compound (SMILES): Fc1ccc(CN=C(S)NC2CCCCCC2)cc1
InChIKey: AQHACEMCZULYGG-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 280.41, ALogP 3.92, HBA 1, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): CC(NC(=O)c1cccc(Br)c1)c1ccccc1
InChIKey: HMYKUFFNKSBISJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.19, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): COc1cc(CC2C(=O)Nc3ccccc32)cc(C)c1O
InChIKey: NMCLAXHIFTYHBN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.99, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1
InChIKey: COHNMBGFMAIMOW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.56, ALogP 2.35, HBA 9, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)ccc21
InChIKey: MHAXITZVTLQREP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.58, ALogP 3.39, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): O=C(c1cc2ccc3cccnc3c2[nH]1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: LNBAFAYABIDCSM-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 390.87, ALogP 4.33, HBA 3, HBD 1, PSA 52.23, QED 0.55