lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1
InChIKey: KTXSYRSOTILTLI-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 434.5, ALogP 5.11, HBA 7, HBD 1, PSA 83.78, QED 0.42
Compound (SMILES): CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1
InChIKey: MSXLQQJVVRPPSZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.34, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)c1
InChIKey: CRFORAJNMDQJTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 7984 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 3.03, HBA 5, HBD 1, PSA 76.99, QED 0.85
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c2ccccc21
InChIKey: AHNAJLLEGVPEGG-LFIBNONCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.94, ALogP 5.42, HBA 5, HBD 1, PSA 70.71, QED 0.34
Compound (SMILES): Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCCC3
InChIKey: NKZKNHLZKAODPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.01, ALogP 4.35, HBA 7, HBD 0, PSA 81.62, QED 0.55
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1-n1cnnn1
InChIKey: JRTQOBOIWPTMCM-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 353.34, ALogP 1.69, HBA 8, HBD 1, PSA 100.39, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CSC2=NCCN2)cc1.Cl
InChIKey: DDGJRYJLLDTWQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.37, ALogP 1.72, HBA 5, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BQECEZIKSCJBFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.96, ALogP 1.94, HBA 6, HBD 2, PSA 99.18, QED 0.7
Compound (SMILES): O=[N+]([O-])[O-].[NH4+]
InChIKey: DVARTQFDIMZBAA-UHFFFAOYSA-O
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 80.04
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1
InChIKey: MSZDSTOAKXVQCK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.02, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: PKFMVNSCNCLBNX-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 278.28, ALogP 1.12, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): CCc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: ANJMMLNYLVFNFX-VAWYXSNFSA-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 304.35, ALogP 3.53, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: MZYARSUCGYSNMJ-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 321.81, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(CC(=O)O)CC(=O)NNC(=O)c1cccc(Br)c1
InChIKey: NBWXCHODZPKNHR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.18, ALogP 1.71, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCCCN(C(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: FUTLTBXSZUDMMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.35, ALogP 3.86, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: MVEDZDROOIFVKH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.38, ALogP 1.59, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1
InChIKey: HXETWTLCSCAHQD-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 363.47, ALogP 1.64, HBA 9, HBD 1, PSA 90.52, QED 0.67
Compound (SMILES): Clc1ccc(OCCCCSc2ncccn2)cc1
InChIKey: LMCQSFJIYKNDKS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.81, ALogP 4.08, HBA 4, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): COC(=O)c1sccc1NC(=O)C1CC2CCC1C2
InChIKey: FJZWNZXNAVWKKT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.36, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: ZIEKSEIFDOQVIE-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 452.58, ALogP 1.29, HBA 7, HBD 0, PSA 101.69, QED 0.51
Compound (SMILES): O=C(CN1CCOC1=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: ADMHIWIBPIDTIV-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 440.47, ALogP 2.27, HBA 5, HBD 0, PSA 56.33, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nn2cnnc2)cc1Cl
InChIKey: JDHVRSVMCQUWAE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 236.66, ALogP 1.62, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIKey: ABAJJQUCKFXYON-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 351.45, ALogP 3.1, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: HHUVCGVYOXGOFV-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 382.53, ALogP 4.05, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1
InChIKey: WZDGPCHZVPZIBU-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 419.51, ALogP 4.75, HBA 7, HBD 0, PSA 66.24, QED 0.24
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: IBVLBPURCVSNNA-YGHDLIBZSA-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 441.54, ALogP 2.77, HBA 7, HBD 1, PSA 107.95, QED 0.74
Compound (SMILES): Cc1cc(N=Nc2ccc3ccccc3c2)ccc1O
InChIKey: LVDFXHJGWPGUGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.31, ALogP 5.27, HBA 3, HBD 1, PSA 44.95, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccccc2F)nn1
InChIKey: WLNGNECPJIWIAF-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 326.4, ALogP 4.58, HBA 4, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C
InChIKey: FVYBLEUZGZFDLR-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 345.4, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIKey: IZOFESUTUUKKIN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.25, ALogP 2.71, HBA 7, HBD 1, PSA 120.27, QED 0.42
Compound (SMILES): CC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C
InChIKey: JVVGXYMJEAALFL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 307.36, ALogP 3.29, HBA 6, HBD 1, PSA 80.66, QED 0.75
Compound (SMILES): CCOP(=O)(/C(C#N)=C(\C)O)c1ccccc1
InChIKey: FGYOTLRHCMOVPU-ZRDIBKRKSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 251.22, ALogP 2.94, HBA 4, HBD 1, PSA 70.32, QED 0.51
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O
InChIKey: GJXAYAYGGVUMHZ-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 481.51, ALogP 3.27, HBA 8, HBD 1, PSA 108.11, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: HSKVYHFMXRSQHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.31, ALogP 2.64, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: JDGNCHYJHMZICM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.52, ALogP 2.49, HBA 8, HBD 1, PSA 86.55, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1CCCC1
InChIKey: ULWDFFBLBSIUEA-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 360.53, ALogP 5.73, HBA 5, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1ccc(C)c(SCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)c1
InChIKey: ZYDMYIAAXOTANW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.47, ALogP 4.67, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(SCc3ccccn3)o2)no1
InChIKey: YNWCROKHYZNKJR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.31, ALogP 2.72, HBA 7, HBD 0, PSA 77.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(OC)nc2)c1
InChIKey: NUMUFQSZEGXEBO-XBXARRHUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.34, ALogP 2.76, HBA 5, HBD 1, PSA 69.68, QED 0.83
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)c(OC)c1
InChIKey: CMIAJUISSSRBCW-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 371.39, ALogP 2.93, HBA 6, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1
InChIKey: LSRCPXCDWYQYEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 1.2, HBA 7, HBD 1, PSA 104.71, QED 0.5
Compound (SMILES): O=C1CN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1
InChIKey: ZGANGFPPRDRHJO-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 415.93, ALogP 4.54, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): C=Cn1nc(C)c2ccccc2c1=O
InChIKey: IPNGHXCPGPIEKH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 186.21, ALogP 1.81, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: FLFWZMZCCJDKHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.32, ALogP 4.21, HBA 6, HBD 1, PSA 115.59, QED 0.32
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1
InChIKey: WFIMXRMBCFOXLH-MOSHPQCFSA-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 = 77259 nM (pChEMBL 4.110000133514404)
Descriptors: MW 403.41, ALogP 3.9, HBA 4, HBD 1, PSA 71.41, QED 0.53
Compound (SMILES): COc1cc(C2SCC(=O)N2Cc2ccccc2)cc(OC)c1OC
InChIKey: LTBZBEFXSXGULN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): O=C(NNc1cc(Cl)ccc1Cl)c1cccs1
InChIKey: JGUYKFAXAUSUIW-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 287.17, ALogP 3.81, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC
InChIKey: JIXWYWFMELSWPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.6, ALogP 3.55, HBA 6, HBD 0, PSA 85.38, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: NECQHVSEAOAGCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.58, ALogP 2.46, HBA 10, HBD 1, PSA 108.11, QED 0.29
Compound (SMILES): CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: RPJWRECVJHBARY-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.89, ALogP 3.82, HBA 7, HBD 1, PSA 115.82, QED 0.35
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)CC2CCCC2)C1C
InChIKey: VAPQCMLOOCJQDS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.42, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1onc(-c2ccccc2)c1C1=NCCCCC1
InChIKey: GUOLMYZDVYSATB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 3.41, HBA 4, HBD 1, PSA 58.62, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)COc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIKey: QZDHEWGTASJOAW-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 388.47, ALogP 4.5, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: IZMAPVDOLCBTKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.38, ALogP 3.59, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCN(Cc1ccncc1)Cc1nc(Cc2ccccc2Cl)no1
InChIKey: QDPWVEPDTPDUAK-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 342.83, ALogP 3.73, HBA 5, HBD 0, PSA 55.05, QED 0.65
Compound (SMILES): COCCCn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: WKGUHNJLXVEOCO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.46, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: OONPTGBPFCWDOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.5, ALogP 1.89, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)/C=C/C(N)=O
InChIKey: IAZDUUIBTPNMJE-VOTSOKGWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.23, ALogP 0.68, HBA 3, HBD 2, PSA 81.42, QED 0.73
Compound (SMILES): CCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: BYMKRWHYWQDRHG-OMYAATJGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.43, ALogP 4.26, HBA 6, HBD 0, PSA 106.59, QED 0.4
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: MEGHNSOWZXZIBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 2.22, HBA 8, HBD 0, PSA 90.09, QED 0.46
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1cccs1
InChIKey: XAOCYKOKAORRRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.38, ALogP 3.67, HBA 5, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1
InChIKey: BIDQWNPTJIEFHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.25, ALogP 1.89, HBA 4, HBD 1, PSA 72.83, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccccc2CN(C)C2CCCCC2)cc1
InChIKey: QVBPZUSHHLJHAG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 365.52, ALogP 4.81, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1CCCO1
InChIKey: URIKOFYVCQVYMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.8, ALogP 1.86, HBA 5, HBD 1, PSA 73.22, QED 0.9
Compound (SMILES): COc1ccc(N=C(S)N2CCN(c3ccccc3)CC2)c(OC)c1
InChIKey: ARHHMRQHGXOTNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.48, ALogP 3.44, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1
InChIKey: ZCGNSJKNKMUCEE-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 342.48, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: ORAMZJNNNCQCQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.53, ALogP 5.41, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDQDZRKSHJFFPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.49, ALogP 1.64, HBA 7, HBD 3, PSA 133.1, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIKey: AQUXPLOEEHNYET-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)c1
InChIKey: LTJWZEHNLIVCEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.63, ALogP 5.65, HBA 3, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: MDQMUINYIHRRAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 2.29, HBA 4, HBD 1, PSA 83.55, QED 0.87
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1
InChIKey: PRHWOSPTOHXSBT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.52, ALogP 2.47, HBA 8, HBD 0, PSA 95.14, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: JINCZECWGNQUAA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)N1CCCC(CCC(=O)N(C)CCc2ccccn2)C1
InChIKey: FXUFBOXEDVYOIR-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 422.57, ALogP 4.37, HBA 3, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): Oc1nc(CSc2ccccc2)nc2c1oc1ccccc12
InChIKey: PFQMXNNDPXEPEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.36, ALogP 4.37, HBA 5, HBD 1, PSA 59.15, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc43)nc(=O)n1CC2
InChIKey: JWIQEUCYCUCILH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 3.18, HBA 6, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1C
InChIKey: MEFOWXZPRKSQBQ-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 297.35, ALogP 3.12, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCCC2)c(Cl)c1
InChIKey: UJVWJWQDIHYXDJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.81, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: WQUKLLPKWLENJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.45, ALogP 2.22, HBA 6, HBD 0, PSA 80.69, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cc1Cl
InChIKey: BCOBWOZWXNHHDY-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 391.26, ALogP 4.45, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)c(Cl)c3)c3c1CCC3)CCCC2
InChIKey: ZNAAQYDQDYOJQY-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 347.29, ALogP 4.69, HBA 2, HBD 1, PSA 28.78, QED 0.82
Compound (SMILES): O=C1CSC(c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIKey: OKTOSNVIDFFNSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.52, ALogP 5.01, HBA 7, HBD 0, PSA 81.48, QED 0.34
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIKey: FJVZENHOXYETCJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.78, ALogP 3.73, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1ccc(Br)cc1)CC2
InChIKey: KLBLMDQIOIDOQH-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 404.3, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: CMTZXORZMMXAET-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.33, ALogP 5.35, HBA 5, HBD 0, PSA 72.81, QED 0.43
Compound (SMILES): COc1cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc(OC)c1OC
InChIKey: RKUKTPCIKCOLQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.25, ALogP 1.26, HBA 7, HBD 3, PSA 128.13, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIKey: PFLLKUSEKPBXPP-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 415.52, ALogP 5.25, HBA 5, HBD 1, PSA 64.11, QED 0.33
Compound (SMILES): CCC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: KKJRAZFKWSGUMI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.53, ALogP 4.62, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CC1(C)CNc2cc(N)ccc2S1
InChIKey: VAEKSNCACFJICM-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.3, ALogP 2.57, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O
InChIKey: VKHKAJWKEDGEPV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.34, ALogP 2.87, HBA 5, HBD 1, PSA 75.84, QED 0.69
Compound (SMILES): Cn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl
InChIKey: WQYNNMCZNHWKPY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.29, ALogP 5.69, HBA 3, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): c1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: MXJXDBQPBACLHB-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 327.43, ALogP 4.05, HBA 3, HBD 0, PSA 18.84, QED 0.71