lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: XVBHUBODKPNLKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.71, ALogP 5.22, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RAVASIPVIJETDP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.42, ALogP 1.92, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)c1sc2ccccc2c1N
InChIKey: VLHHEYMZLXKSQO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.25, ALogP 2.27, HBA 4, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): COc1cccc(C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: SRQCVZDPIDPYHZ-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 331.76, ALogP 2.76, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): C=CCNc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: IJWWVKWSFPHCMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.41, ALogP 3.13, HBA 6, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3cccc(C)c3)n2)CCc2ccccc21
InChIKey: JRDAECDPTXTICE-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 436.54, ALogP 3.78, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: PWCIKWXAJQGMDU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16016 nM (pChEMBL 4.789999961853027)
Descriptors: MW 393.4, ALogP 1.72, HBA 8, HBD 2, PSA 157.47, QED 0.51
Compound (SMILES): C=CCOc1cccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1
InChIKey: IKZUDFCMRSRULN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc(Br)c1
InChIKey: XPRHYWYNRHOJEG-IDCXYZFESA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 396.33, ALogP 5.36, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Clc1ccc2c(c1)Nc1ccccc1S2
InChIKey: KFZGLJSYQXZIGP-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 253.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.72, ALogP 4.55, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccccc2F)c2ccccc12
InChIKey: GLCIVBCRIKXUSF-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 297.29, ALogP 3.26, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: FYKCPLRGECXZBW-APWZRJJASA-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 408.37, ALogP 4.21, HBA 4, HBD 2, PSA 75.99, QED 0.75
Compound (SMILES): CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: LFLCSSRWIPCTAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.53, ALogP 1.64, HBA 8, HBD 3, PSA 149.87, QED 0.57
Compound (SMILES): COc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1
InChIKey: DLQWGBPMNCOVRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 3.74, HBA 3, HBD 1, PSA 37.49, QED 0.79
Compound (SMILES): N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)o2)CCCCC1
InChIKey: VZSKHZGKMVJLJF-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 360.41, ALogP 3.31, HBA 6, HBD 1, PSA 91.81, QED 0.82
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1
InChIKey: VRNMYRSDOYQESS-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 440.5, ALogP 2.59, HBA 9, HBD 0, PSA 114.64, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIKey: YJQAONKHNGRLKF-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 391.49, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: NFJGUDCXRIDVNB-CMDGGOBGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.47, ALogP 2.64, HBA 5, HBD 4, PSA 95.4, QED 0.47
Compound (SMILES): O=C(CCOc1ccccc1)Nc1ccc(Br)cc1
InChIKey: HKQCGTXBEMLTOT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.19, ALogP 3.86, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(Nc1c2ccccc2nc2ccccc12)C(Cl)(Cl)Cl
InChIKey: VGGIPCOTCBCUBE-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.61, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: KRWREBAAFPJYRW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.62, ALogP 3.74, HBA 4, HBD 0, PSA 30.03, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIKey: MXFNPDFNYUCHAY-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 376.46, ALogP 3.12, HBA 5, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): O=C(O)COCc1nc2ccccc2s1
InChIKey: RQFMQUWXKKGYMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.25, ALogP 1.9, HBA 4, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): c1ccc2c(-n3cccn3)cccc2c1
InChIKey: LEQLMZLTHGZUOL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): COC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIKey: VUWDPTAVFZNRQN-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 272.33, ALogP 2.68, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccccc2)C1)c1cccs1
InChIKey: CHLNWFGCKBBGIO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.41, ALogP 3.81, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(C)=O
InChIKey: YEILCRKVXIDLOP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.27, ALogP 2.3, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2
InChIKey: TXBLFQDEIQKDAQ-FXBPSFAMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.63, ALogP 6.84, HBA 5, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C
InChIKey: MNRAXEGMXLANIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.66, ALogP 5.33, HBA 8, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): COC(=O)COc1ccc(-c2ccc(F)cc2)cc1C=O
InChIKey: AIEFDYARXLVTTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.27, ALogP 2.86, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCCCCCC1
InChIKey: ROKLHXMGCYVLBA-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 281.78, ALogP 3.51, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)s1
InChIKey: FKESSBRNPVWFLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.51, ALogP 4.18, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C1C2C3CCC(O3)C2C(=O)N1c1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIKey: WUVVJOJHDPVBOU-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 368.29, ALogP 1.91, HBA 6, HBD 0, PSA 98.98, QED 0.45
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: AZYYFGCFMSASSG-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 369.46, ALogP 1.49, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1
InChIKey: XARYNIYAGVXTRM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.36, ALogP 1.97, HBA 4, HBD 1, PSA 59, QED 0.87
Compound (SMILES): Cn1c(=O)c(-c2ccccc2N)nc2ccccc21
InChIKey: FLJYDNPGZUQOLY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 2.18, HBA 4, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): CC1=CCC2C(=O)N(c3cccc(C(=O)NC(C)c4ccccc4)c3)C(=O)C2C1
InChIKey: SZXLBEAQLHMGMU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2
InChIKey: CWEVSSWMZSWAGB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.28, ALogP 2.41, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): O=C(NNS(=O)(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: KKDFQFPUXUGOPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.34, ALogP 1.36, HBA 5, HBD 2, PSA 118.41, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1)c1ccccc1
InChIKey: GXVKYWLFDPWDFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.42, ALogP 1.92, HBA 5, HBD 2, PSA 101.57, QED 0.83
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(F)cc3)c3c2cnc2cc4c(cc23)OCO4)cc1
InChIKey: FDFSUYQRFYMYFP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.41, ALogP 5.12, HBA 6, HBD 0, PSA 58.4, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: FXHPQWBPQCARGY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CCCc1ccccc1
InChIKey: YQOYJLBQLZVACX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.44, ALogP 1.14, HBA 7, HBD 2, PSA 92.91, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCc3cccc(Cl)c3)c(C)n2n1
InChIKey: UOEIXGPLPKIDHO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.95, ALogP 4.92, HBA 5, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FUDMJMNRESSCQW-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 386.36, ALogP 1.82, HBA 7, HBD 1, PSA 124.84, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2cccs2)cc1
InChIKey: FPNLRQBYFKIHSR-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 378.52, ALogP 2.87, HBA 4, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC(C)c1ccc(C(O)(C(=O)O)c2ccc(C(C)C)cc2)cc1
InChIKey: WFNUWRHILYVJAG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.41, ALogP 4.25, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1
InChIKey: RRCUAGYVVOOMRG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.27, ALogP 2.34, HBA 8, HBD 0, PSA 83.53, QED 0.61
Compound (SMILES): CC(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIKey: FDFZEIGWMIYYBS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.21, ALogP 4.27, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN(C(=O)C(Cl)Cl)C1CC2C=CC1C2
InChIKey: MNFCRBQNMFDHJA-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 234.13, ALogP 2.21, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1
InChIKey: FNIJIDQSQNRNBJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.5, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: FKGXJYWPEIVGRJ-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 342.42, ALogP 2.62, HBA 7, HBD 2, PSA 82.17, QED 0.56
Compound (SMILES): COC(=O)NC(c1ccc(Cl)cc1)C(C(C)=O)C(=O)OC
InChIKey: UHXHKPQCDQCWNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.74, ALogP 2.12, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZHDSIZIKSAEKSK-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 370.84, ALogP 4.34, HBA 2, HBD 2, PSA 73.4, QED 0.72
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Br)cc2)s1)c1ccco1
InChIKey: BYRNDJHNHSHWDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.22, ALogP 3.72, HBA 6, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1
InChIKey: OCGURUPQRRXTIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.2, ALogP 3.3, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): CC1(C(=O)Nc2nc3ccccc3s2)CC1(Br)Br
InChIKey: BQUFNWKWHJFATH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.1, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: VXQYNDNEMDUXOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.21, ALogP 3.85, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): O=c1ccc2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2o1
InChIKey: APYBRTFXDYUTDZ-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 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 317.68, ALogP 4.15, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)c1
InChIKey: WRLWQCWEGJLVRV-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 432.54, ALogP 2.46, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): COC(=O)c1c(C)nsc1NC(=O)Oc1ccccc1
InChIKey: PBZYLWNFZKGBBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.32, ALogP 2.85, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CCCCOC(=O)C(C)Nc1nnc(O)nc1O
InChIKey: GCBXUTDKTXHMAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.26, ALogP 0.43, HBA 8, HBD 3, PSA 117.46, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3n2)cc1
InChIKey: WKYFCIGWIQNRQD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1
InChIKey: OWSXIYMQTISKLX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 325.4, ALogP 2.22, HBA 6, HBD 1, PSA 86.69, QED 0.73
Compound (SMILES): Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1
InChIKey: ULYPMLFNECYTLT-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 408.89, ALogP 4.34, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccccc21
InChIKey: GQBBDPIXRPIRML-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.43, ALogP 3.25, HBA 6, HBD 0, PSA 81.87, QED 0.68
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C
InChIKey: FEQZWDMRVRMZPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.45, ALogP 2.28, HBA 5, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1
InChIKey: QKBICGBMXFRLBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.67, ALogP 2.24, HBA 4, HBD 1, PSA 68.01, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc2)co1
InChIKey: QKNDQEAFFNWNLF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.46, ALogP 3.19, HBA 5, HBD 1, PSA 75.44, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CNCc2ccccc2Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: NKASELPELWMMON-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.9, ALogP 4.22, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccccc2o1
InChIKey: KTTQKEOQKLJOKK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.38, ALogP 3.77, HBA 3, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O
InChIKey: AOLCPXRGICDDCR-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 294.2, ALogP 2.25, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): CC1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1
InChIKey: XBRDMWBCZJNOGI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.33, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SEJLTVNNTKUTFH-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 392.43, ALogP 2.12, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2F)c1C
InChIKey: NALJMFCWHFCMRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 4.45, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1
InChIKey: CGTFUJNFADHJME-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.25, ALogP 3.99, HBA 5, HBD 1, PSA 39.94, QED 0.72
Compound (SMILES): Nc1nc(SCc2ccccc2Cl)cc(C(=O)O)n1
InChIKey: CKEXOMJXKGGKGZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.75, ALogP 2.7, HBA 5, HBD 2, PSA 89.1, QED 0.67
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1Cl
InChIKey: WUWQZWDCSWXVNB-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 359.23, ALogP 3.7, HBA 4, HBD 0, PSA 62.88, QED 0.84
Compound (SMILES): C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1
InChIKey: ZLULUXWJVBHEMS-SNAWJCMRSA-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 382.37, ALogP 2.77, HBA 7, HBD 2, PSA 110.13, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: IHEXTMYSORWWOQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.32, ALogP 4, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC
InChIKey: YRYKTIGGTWJOPY-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 = 596.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.43, ALogP 3.06, HBA 5, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(Br)o2)c2ccccc12
InChIKey: HPMIZPDNRSTTHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.15, ALogP 3.47, HBA 5, HBD 0, PSA 61.44, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1ccn(Cc2ccc(C)cc2)c(=O)c1=O
InChIKey: YCNFSGVFZHGSPP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.44, ALogP 2.4, HBA 6, HBD 1, PSA 82.33, QED 0.63
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1
InChIKey: MTYDHFPXFPKNDY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.59, ALogP 1.26, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4ccc(C)c(F)c4)nc-3c3cc(F)ccc32)c1
InChIKey: QKTDHHWXNDSMIV-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 472.5, ALogP 4.88, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: NVNBHRDZBHKUDE-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 366.36, ALogP 4.29, HBA 5, HBD 0, PSA 62.98, QED 0.58
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N2C=C1
InChIKey: HJDJBWRSFWFPMA-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 468.99, ALogP 3.59, HBA 4, HBD 1, PSA 82.08, QED 0.69
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MGVNGBJGWWAXIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.53, ALogP 2.42, HBA 5, HBD 1, PSA 78.95, QED 0.68