lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3c(c2)CCC3)nc1C
InChIKey: BYCHJFGRHHWFAR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.72, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Cc1cccc(Cn2c(COc3ccccc3)nc3ccccc32)c1
InChIKey: VZOJTLZZPYMSFU-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 328.42, ALogP 4.97, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): COc1ccc(COC(=O)NNC(=O)c2ccc(OC)cc2)cc1
InChIKey: RGVDTDMUZWCUFS-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 330.34, ALogP 2.28, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccccn2)c(C)c1C
InChIKey: XSKVQSVVZXUQNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.47, ALogP 3.14, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)nc2c1Cc1c(CO)cnc(C)c1O2
InChIKey: BWQYSJBSYOAVIN-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 514.61, ALogP 5.08, HBA 8, HBD 2, PSA 106.46, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1
InChIKey: NHMFOMAFQOAROG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COCCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: QLNHJFVLTMDPAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 2.25, HBA 5, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): CC(C)CCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: BGLBITXVAHEIMO-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 350.47, ALogP 1.39, HBA 8, HBD 1, PSA 75.64, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2ccc(F)c(Cl)c2)c1
InChIKey: WFVVGAIQERIIRY-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 337.81, ALogP 4.47, HBA 2, HBD 3, PSA 53.49, QED 0.44
Compound (SMILES): CCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: JJLSSMPVWSLONB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.35, ALogP 2.55, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1cccs1
InChIKey: OTGWKWLVMHNKNV-XMHGGMMESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.5, ALogP 5.17, HBA 6, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: MRIZFUFAZORMJJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.32, ALogP 2.01, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: FDPDYTGBPPYIRL-PKUDVMQFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 867.1, ALogP 3.14, HBA 9, HBD 10, PSA 287.93, QED 0.07
Compound (SMILES): COc1ccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IYPCVKMUDOHMSE-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 488.99, ALogP 4.18, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: VNQPNLQTGGVMAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.43, ALogP 1.8, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NCC(c1cccnc1)N1CCc2ccccc2C1
InChIKey: NTEJXWPJQILBEK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.48, ALogP 3.62, HBA 4, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)c1sc(-n2nc(C)c(Cc3ccc4c(c3)OCO4)c2C)nc1C
InChIKey: CGODJVXNYVQTEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.59, ALogP 5.39, HBA 7, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1CC[N+](=O)[O-]
InChIKey: VBWBBGVDMXTRAI-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 288.28, ALogP 2.9, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1ccc(CCCc2nnc(S)n2C)cc1C
InChIKey: YHJVTPGGXSINAS-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 277.39, ALogP 2.6, HBA 5, HBD 1, PSA 39.94, QED 0.85
Compound (SMILES): O=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: OBZNAANSAZGDTH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.53, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCOc1ccc(C(=S)N2CCCC2)cc1OCC
InChIKey: IQGAZMRGFNWYRF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.4, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: BPCBHLCQTLAFBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.42, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: UYTYUPKOCVMOCG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.72, ALogP 2.72, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: SBAPERZSZIYMTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 3.02, HBA 6, HBD 2, PSA 85.35, QED 0.59
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)o1
InChIKey: UMQPUGUWGHDVAG-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.33, ALogP 3.75, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1C
InChIKey: UPKICCWAZMQQMK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.37, ALogP 3.8, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1
InChIKey: XWSGSLRGEVICRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 5.62, HBA 3, HBD 0, PSA 54, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2OC)cn1C
InChIKey: QUYZUGNHEDXVTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.41, ALogP 2.02, HBA 7, HBD 1, PSA 95.86, QED 0.75
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)CNC(=O)COc3ccc(C)cc3)nc2s1
InChIKey: UESMFJBNOSHIDO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 430.49, ALogP 1.65, HBA 9, HBD 1, PSA 111.89, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc(OC)c1OC
InChIKey: BDUCKXZLSZWTPR-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 404.43, ALogP 3.67, HBA 7, HBD 1, PSA 86.98, QED 0.53
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1
InChIKey: JNQQGFBKQASVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.46, ALogP 3.37, HBA 5, HBD 0, PSA 84.66, QED 0.62
Compound (SMILES): CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C
InChIKey: BIWBWRJWTMEXRC-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 405.5, ALogP 2.6, HBA 6, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): CN(C)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: GJUOHEPRYGDSGS-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 443.61, ALogP 3.57, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1OC
InChIKey: ZIUYORBZFBKCQZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.58, ALogP 3.29, HBA 7, HBD 1, PSA 91.56, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(CN2CCC(O)CC2)cc(C(C)(C)C)c1O
InChIKey: BYWITTZEBMRPSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(=O)c2ccccc21
InChIKey: VXFOGFRVAVCNRB-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 588.66, ALogP 2.35, HBA 9, HBD 2, PSA 129.89, QED 0.22
Compound (SMILES): O=S(=O)(c1ccccc1)N1c2cc(Cl)ccc2Oc2nc3ccccc3nc21
InChIKey: FYORCRPMWXGPQA-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 409.85, ALogP 4.92, HBA 5, HBD 0, PSA 72.39, QED 0.47
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc5c(c4)OCO5)cc23)c1
InChIKey: RPQPDDHHQSWGMU-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 421.48, ALogP 3.97, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C)c1C
InChIKey: CVAXKXCALHWLIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 2.68, HBA 8, HBD 0, PSA 93.7, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1
InChIKey: CTWVDRKGORXLNZ-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 360.44, ALogP 1.97, HBA 5, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): CN(C)CCCNC(=O)C1CCNCC1
InChIKey: IYOJOIMVFKLABR-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 213.32, ALogP 0.05, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(=O)CC(c2ccco2)S3)cc1
InChIKey: AXBMNUDRRFIDSU-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 327.37, ALogP 3.42, HBA 7, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1
InChIKey: LVXQAEDEVVEOTE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.54, ALogP 4.82, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC
InChIKey: VHZMYBKHBSHJRV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.46, ALogP 2.83, HBA 8, HBD 2, PSA 103.19, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21.Cl.Cl
InChIKey: GJIGRGIGKHPYTK-OWVUFADGSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1
InChIKey: VTMBHZWFGHDKAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.37, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
InChIKey: RSWGJHLUYNHPMX-UMGGQSCQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1.Cl
InChIKey: GIHBCWZFSQIVSN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP -0.45, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: STZXKGIQCSTMDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 4.17, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): OCC1(Cc2ccccc2)CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: SXSQTABQVPXWLQ-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 334.46, ALogP 3.99, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCCN1CCOCC1
InChIKey: FILOYDKIQAIDDD-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 453.05, ALogP 2.8, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1
InChIKey: JYYIWVUQYPUJEC-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 329.4, ALogP 1.98, HBA 5, HBD 1, PSA 96.42, QED 0.73
Compound (SMILES): COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3C(C[C@]12C)OC4=O
InChIKey: JYWRCSAWBUAIFO-KRRNMHNDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.59, ALogP 3.83, HBA 8, HBD 1, PSA 116.2, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cnc(Cl)c(Cl)c1
InChIKey: FGMSXLHYJDWXGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.18, ALogP 2.47, HBA 3, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: REMMOTDQPVNIHP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 1.91, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIKey: RZZMJGOZHPDAIJ-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 357.32, ALogP 1.62, HBA 7, HBD 1, PSA 92.32, QED 0.81
Compound (SMILES): CC(NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)C1CCCO1
InChIKey: LGZNFBJQPHHABD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.31, ALogP 4.36, HBA 4, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(CCc3ccccc3)nn12
InChIKey: ZOQDRKPRFNORFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 3.28, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: IYESDXPAFZZWOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.42, ALogP 1.7, HBA 4, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: VAJWLJCFMBWDEJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.39, ALogP 1.22, HBA 6, HBD 0, PSA 92.99, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)O)n(C)c2c(OC)c1OC
InChIKey: RJCPLLGBXJTSSD-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 265.26, ALogP 1.9, HBA 5, HBD 1, PSA 69.92, QED 0.91
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(CC)CC)c1ccccc1CC2
InChIKey: PKVSXVOAGGXVLM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.48, ALogP 4.95, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccs1
InChIKey: YTZQHTGUHSAYJC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.44, ALogP 2.95, HBA 5, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)ncn3C)c1
InChIKey: WOLVNTUJFYJKMC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.32, ALogP 3.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C
InChIKey: DBKSCNINEZDXAU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.3, ALogP 3.25, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: PNMWCLHMQBGKAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.53, ALogP 3.25, HBA 8, HBD 1, PSA 87.11, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIKey: CJNJSDBHUYHHKP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.88, ALogP 4.08, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Cc1ccc2cc3c(nc2c1)N(c1ccccc1)CC3
InChIKey: UTHHQDVOUROPMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.34, ALogP 4.24, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Cc1cc(C)nc(N(C#N)CCOc2ccc(Cl)cc2)n1
InChIKey: GDPSFDWQTOIHIX-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 302.77, ALogP 3.11, HBA 5, HBD 0, PSA 62.04, QED 0.63
Compound (SMILES): CCCOc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: BOOWUXLMNBRCMG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.38, ALogP 2.88, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O
InChIKey: SUWQGLGDFGHZNH-UUAGDVGUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.58, ALogP 1.78, HBA 10, HBD 7, PSA 207.84, QED 0.16
Compound (SMILES): O=C(CN1C(=O)CCn2nc(-c3ccccc3)cc21)NCc1ccc(Cl)cc1
InChIKey: OLJHEIUNZIGSFY-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 394.86, ALogP 3.26, HBA 4, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: RMBWVAHVHRGADT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.09, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)Cc1csc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: BJMJLISMUIRDBA-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 411.91, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: QTDHFMBDIJSUNI-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 424.94, ALogP 4.06, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(NC(=O)c4ccccc4)cc3C(=O)O)CC2C)c1
InChIKey: IFMJPOLQNVNPBO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.52, ALogP 4.66, HBA 4, HBD 2, PSA 72.88, QED 0.62
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2c1
InChIKey: IZANFAPZGBKJLQ-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 352.42, ALogP 3.75, HBA 6, HBD 1, PSA 91.81, QED 0.72
Compound (SMILES): CC(C)c1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)on1
InChIKey: NZPZZEULKFJRRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.46, ALogP 3.61, HBA 6, HBD 1, PSA 94.05, QED 0.58
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3cccnc3)ccc21.Cl
InChIKey: DVQOKTNCNCBQHC-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 268.32, ALogP 2.72, HBA 3, HBD 2, PSA 57.26, QED 0.88
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)n1
InChIKey: ZIEBLUOERWGLBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.57, ALogP 4.58, HBA 8, HBD 1, PSA 85.84, QED 0.4
Compound (SMILES): CC1CN(C(=O)c2cc3ccccc3oc2=O)CC(C)O1
InChIKey: XFQOLANCBCHPSH-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 287.32, ALogP 2.04, HBA 4, HBD 0, PSA 59.75, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIKey: HTDLBLKQMCIKAN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.5, ALogP 1.45, HBA 6, HBD 3, PSA 122.83, QED 0.54
Compound (SMILES): CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccc(Cl)cc23)cc1OCC
InChIKey: XNUFXNBUPCFLCJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.93, ALogP 6.43, HBA 5, HBD 1, PSA 77.77, QED 0.27
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: ICMQMVBEWCZXDM-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 457.55, ALogP 3.9, HBA 6, HBD 0, PSA 86.05, QED 0.56
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COc1ncnc2sccc12
InChIKey: HYHQPSAALYMOMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.39, ALogP 1.94, HBA 6, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: UXFNKQRFJARMAL-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 481.98, ALogP 3.11, HBA 4, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: VLWLTYYBBZZBIQ-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 324.45, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): COC(=O)CCn1cnc2onc(-c3cc(F)cc(F)c3)c2c1=O
InChIKey: ZCVYZDDFKLJHFB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.27, ALogP 1.89, HBA 7, HBD 0, PSA 87.22, QED 0.68